+++ /dev/null
- module energy
-!-----------------------------------------------------------------------------
- use io_units
- use names
- use math
- use MPI_data
- use energy_data
- use control_data
- use geometry_data
- use geometry
-!
- implicit none
-!-----------------------------------------------------------------------------
-! Max. number of contacts per residue
-! integer :: maxconts
-!-----------------------------------------------------------------------------
-! Max. number of derivatives of virtual-bond and side-chain vectors in theta
-! or phi.
-! integer :: maxdim
-!-----------------------------------------------------------------------------
-! Max. number of SC contacts
-! integer :: maxcont
-!-----------------------------------------------------------------------------
-! Max. number of variables
- integer :: maxvar
-!-----------------------------------------------------------------------------
-! Max number of torsional terms in SCCOR in control_data
-! integer,parameter :: maxterm_sccor=6
-!-----------------------------------------------------------------------------
-! Maximum number of SC local term fitting function coefficiants
- integer,parameter :: maxsccoef=65
-!-----------------------------------------------------------------------------
-! commom.calc common/calc/
-!-----------------------------------------------------------------------------
-! commom.contacts
-! common /contacts/
-! Change 12/1/95 - common block CONTACTS1 included.
-! common /contacts1/
- integer,dimension(:),allocatable :: num_cont !(maxres)
- integer,dimension(:,:),allocatable :: jcont !(maxconts,maxres)
- real(kind=8),dimension(:,:),allocatable :: facont !(maxconts,maxres)
- real(kind=8),dimension(:,:,:),allocatable :: gacont !(3,maxconts,maxres)
-!
-! 12/26/95 - H-bonding contacts
-! common /contacts_hb/
- real(kind=8),dimension(:,:,:),allocatable :: gacontp_hb1,gacontp_hb2,&
- gacontp_hb3,gacontm_hb1,gacontm_hb2,gacontm_hb3,gacont_hbr,grij_hb_cont !(3,maxconts,maxres)
- real(kind=8),dimension(:,:),allocatable :: facont_hb,ees0p,&
- ees0m,d_cont !(maxconts,maxres)
- integer,dimension(:),allocatable :: num_cont_hb !(maxres)
- integer,dimension(:,:),allocatable :: jcont_hb !(maxconts,maxres)
-! 9/23/99 Added improper rotation matrices and matrices of dipole-dipole
-! interactions
-! 7/25/08 commented out; not needed when cumulants used
-! Interactions of pseudo-dipoles generated by loc-el interactions.
-! common /dipint/
- real(kind=8),dimension(:,:,:),allocatable :: dip,&
- dipderg !(4,maxconts,maxres)
- real(kind=8),dimension(:,:,:,:,:),allocatable :: dipderx !(3,5,4,maxconts,maxres)
-! 10/30/99 Added other pre-computed vectors and matrices needed
-! to calculate three - six-order el-loc correlation terms
-! common /rotat/
- real(kind=8),dimension(:,:,:),allocatable :: Ug,Ugder,Ug2,Ug2der !(2,2,maxres)
- real(kind=8),dimension(:,:),allocatable :: obrot,obrot2,obrot_der,&
- obrot2_der !(2,maxres)
-!
-! This common block contains vectors and matrices dependent on a single
-! amino-acid residue.
-! common /precomp1/
- real(kind=8),dimension(:,:),allocatable :: mu,muder,Ub2,Ub2der,&
- Ctobr,Ctobrder,Dtobr2,Dtobr2der !(2,maxres)
- real(kind=8),dimension(:,:,:),allocatable :: EUg,EUgder,CUg,&
- CUgder,DUg,Dugder,DtUg2,DtUg2der !(2,2,maxres)
-! This common block contains vectors and matrices dependent on two
-! consecutive amino-acid residues.
-! common /precomp2/
- real(kind=8),dimension(:,:),allocatable :: Ug2Db1t,Ug2Db1tder,&
- CUgb2,CUgb2der !(2,maxres)
- real(kind=8),dimension(:,:,:),allocatable :: EUgC,EUgCder,&
- EUgD,EUgDder,DtUg2EUg,Ug2DtEUg !(2,2,maxres)
- real(kind=8),dimension(:,:,:,:),allocatable :: Ug2DtEUgder,&
- DtUg2EUgder !(2,2,2,maxres)
-! common /rotat_old/
- real(kind=8),dimension(:),allocatable :: costab,sintab,&
- costab2,sintab2 !(maxres)
-! This common block contains dipole-interaction matrices and their
-! Cartesian derivatives.
-! common /dipmat/
- real(kind=8),dimension(:,:,:,:),allocatable :: a_chuj !(2,2,maxconts,maxres)
- real(kind=8),dimension(:,:,:,:,:,:),allocatable :: a_chuj_der !(2,2,3,5,maxconts,maxres)
-! common /diploc/
- real(kind=8),dimension(2,2,2) :: AEA,AEAderg,EAEA,AECA,&
- AECAderg,ADtEA,ADtEA1,AEAb1,AEAb1derg,AEAb2
- real(kind=8),dimension(2,2,2,2) :: EAEAderg,ADtEAderg,&
- ADtEA1derg,AEAb2derg
- real(kind=8),dimension(2,2,3,5,2,2) :: AEAderx,EAEAderx,&
- AECAderx,ADtEAderx,ADtEA1derx
- real(kind=8),dimension(2,3,5,2,2,2) :: AEAb1derx,AEAb2derx
- real(kind=8),dimension(3,2) :: g_contij
- real(kind=8) :: ekont
-! 12/13/2008 (again Poland-Jaruzel war anniversary)
-! RE: Parallelization of 4th and higher order loc-el correlations
-! common /contdistrib/
- integer,dimension(:),allocatable :: ncont_sent,ncont_recv !(maxres)
-! ncont_sent,ncont_recv są w multibody_ello i multibody_hb
-!-----------------------------------------------------------------------------
-! commom.deriv;
-! common /derivat/
-! real(kind=8),dimension(:,:),allocatable :: dcdv,dxdv !(6,maxdim)
-! real(kind=8),dimension(:,:),allocatable :: dxds !(6,maxres)
-! real(kind=8),dimension(:,:,:),allocatable :: gradx,gradc !(3,maxres,2)
- real(kind=8),dimension(:,:),allocatable :: gvdwc,gelc,gelc_long,&
- gvdwpp,gvdwc_scpp,gradx_scp,gvdwc_scp,ghpbx,ghpbc,&
- gradcorr,gradcorr_long,gradcorr5_long,gradcorr6_long,&
- gcorr6_turn_long,gradxorr,gradcorr5,gradcorr6 !(3,maxres)
-! real(kind=8),dimension(:,:),allocatable :: gloc,gloc_x !(maxvar,2)
- real(kind=8),dimension(:,:),allocatable :: gel_loc,gel_loc_long,&
- gcorr3_turn,gcorr4_turn,gcorr6_turn,gradb,gradbx !(3,maxres)
- real(kind=8),dimension(:),allocatable :: gel_loc_loc,&
- gel_loc_turn3,gel_loc_turn4,gel_loc_turn6,gcorr_loc,g_corr5_loc,&
- g_corr6_loc !(maxvar)
- real(kind=8),dimension(:,:),allocatable :: gsccorc,gsccorx !(3,maxres)
- real(kind=8),dimension(:),allocatable :: gsccor_loc !(maxres)
-! real(kind=8),dimension(:,:,:),allocatable :: dtheta !(3,2,maxres)
- real(kind=8),dimension(:,:),allocatable :: gscloc,gsclocx !(3,maxres)
-! real(kind=8),dimension(:,:,:),allocatable :: dphi,dalpha,domega !(3,3,maxres)
-! integer :: nfl,icg
-! common /deriv_loc/
- real(kind=8),dimension(3,5,2) :: derx,derx_turn
-! common /deriv_scloc/
- real(kind=8),dimension(:,:),allocatable :: dXX_C1tab,dYY_C1tab,&
- dZZ_C1tab,dXX_Ctab,dYY_Ctab,dZZ_Ctab,dXX_XYZtab,dYY_XYZtab,&
- dZZ_XYZtab !(3,maxres)
-!-----------------------------------------------------------------------------
-! common.maxgrad
-! common /maxgrad/
- real(kind=8) :: gvdwc_max,gvdwc_scp_max,gelc_max,gvdwpp_max,&
- gradb_max,ghpbc_max,&
- gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,&
- gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,&
- gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,&
- gsccorx_max,gsclocx_max
-!-----------------------------------------------------------------------------
-! common.MD
-! common /back_constr/
- real(kind=8),dimension(:),allocatable :: dutheta,dugamma !(maxres)
- real(kind=8),dimension(:,:),allocatable :: duscdiff,duscdiffx !(3,maxres)
-! common /qmeas/
- real(kind=8) :: Ucdfrag,Ucdpair
- real(kind=8),dimension(:,:),allocatable :: dUdconst,dUdxconst,&
- dqwol,dxqwol !(3,0:MAXRES)
-!-----------------------------------------------------------------------------
-! common.sbridge
-! common /dyn_ssbond/
- real(kind=8),dimension(:,:),allocatable :: dyn_ssbond_ij !(maxres,maxres)
-!-----------------------------------------------------------------------------
-! common.sccor
-! Parameters of the SCCOR term
-! common/sccor/
- real(kind=8),dimension(:,:,:,:),allocatable :: dcostau,dsintau,&
- dcosomicron,domicron !(3,3,3,maxres2)
-!-----------------------------------------------------------------------------
-! common.vectors
-! common /vectors/
- real(kind=8),dimension(:,:),allocatable :: uy,uz !(3,maxres)
- real(kind=8),dimension(:,:,:,:),allocatable :: uygrad,uzgrad !(3,3,2,maxres)
-!-----------------------------------------------------------------------------
-! common /przechowalnia/
- real(kind=8),dimension(:,:,:),allocatable :: zapas !(max_dim,maxconts,max_fg_procs)
- real(kind=8),dimension(:,:,:),allocatable :: fromto !(3,3,maxdim)(maxdim=(maxres-1)*(maxres-2)/2)
-!-----------------------------------------------------------------------------
-!-----------------------------------------------------------------------------
-!
-!
-!-----------------------------------------------------------------------------
- contains
-!-----------------------------------------------------------------------------
-! energy_p_new_barrier.F
-!-----------------------------------------------------------------------------
- subroutine etotal(energia)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
- use MD_data, only: totT
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-!MS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-#ifdef MPI
- include "mpif.h"
-#endif
-! include 'COMMON.SETUP'
-! include 'COMMON.IOUNITS'
- real(kind=8),dimension(0:n_ene) :: energia
-! include 'COMMON.LOCAL'
-! include 'COMMON.FFIELD'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.CHAIN'
-! include 'COMMON.VAR'
-! include 'COMMON.MD'
-! include 'COMMON.CONTROL'
-! include 'COMMON.TIME1'
- real(kind=8) :: time00
-!el local variables
- integer :: n_corr,n_corr1,ierror
- real(kind=8) :: etors,edihcnstr,etors_d,esccor,ehpb
- real(kind=8) :: evdw,evdw1,evdw2,evdw2_14,escloc,ees,eel_loc
- real(kind=8) :: eello_turn3,eello_turn4,estr,ebe
- real(kind=8) :: ecorr,ecorr5,ecorr6,eturn6
-
-#ifdef MPI
- real(kind=8) :: weights_(n_ene) !,time_Bcast,time_Bcastw
-! print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
-! & " nfgtasks",nfgtasks
- if (nfgtasks.gt.1) then
- time00=MPI_Wtime()
-! FG slaves call the following matching MPI_Bcast in ERGASTULUM
- if (fg_rank.eq.0) then
- call MPI_Bcast(0,1,MPI_INTEGER,king,FG_COMM,IERROR)
-! print *,"Processor",myrank," BROADCAST iorder"
-! FG master sets up the WEIGHTS_ array which will be broadcast to the
-! FG slaves as WEIGHTS array.
- weights_(1)=wsc
- weights_(2)=wscp
- weights_(3)=welec
- weights_(4)=wcorr
- weights_(5)=wcorr5
- weights_(6)=wcorr6
- weights_(7)=wel_loc
- weights_(8)=wturn3
- weights_(9)=wturn4
- weights_(10)=wturn6
- weights_(11)=wang
- weights_(12)=wscloc
- weights_(13)=wtor
- weights_(14)=wtor_d
- weights_(15)=wstrain
- weights_(16)=wvdwpp
- weights_(17)=wbond
- weights_(18)=scal14
- weights_(21)=wsccor
-! FG Master broadcasts the WEIGHTS_ array
- call MPI_Bcast(weights_(1),n_ene,&
- MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- else
-! FG slaves receive the WEIGHTS array
- call MPI_Bcast(weights(1),n_ene,&
- MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- wsc=weights(1)
- wscp=weights(2)
- welec=weights(3)
- wcorr=weights(4)
- wcorr5=weights(5)
- wcorr6=weights(6)
- wel_loc=weights(7)
- wturn3=weights(8)
- wturn4=weights(9)
- wturn6=weights(10)
- wang=weights(11)
- wscloc=weights(12)
- wtor=weights(13)
- wtor_d=weights(14)
- wstrain=weights(15)
- wvdwpp=weights(16)
- wbond=weights(17)
- scal14=weights(18)
- wsccor=weights(21)
- endif
- time_Bcast=time_Bcast+MPI_Wtime()-time00
- time_Bcastw=time_Bcastw+MPI_Wtime()-time00
-! call chainbuild_cart
- endif
-! print *,'Processor',myrank,' calling etotal ipot=',ipot
-! print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
-#else
-! if (modecalc.eq.12.or.modecalc.eq.14) then
-! call int_from_cart1(.false.)
-! endif
-#endif
-#ifdef TIMING
- time00=MPI_Wtime()
-#endif
-!
-! Compute the side-chain and electrostatic interaction energy
-!
-! goto (101,102,103,104,105,106) ipot
- select case(ipot)
-! Lennard-Jones potential.
-! 101 call elj(evdw)
- case (1)
- call elj(evdw)
-!d print '(a)','Exit ELJcall el'
-! goto 107
-! Lennard-Jones-Kihara potential (shifted).
-! 102 call eljk(evdw)
- case (2)
- call eljk(evdw)
-! goto 107
-! Berne-Pechukas potential (dilated LJ, angular dependence).
-! 103 call ebp(evdw)
- case (3)
- call ebp(evdw)
-! goto 107
-! Gay-Berne potential (shifted LJ, angular dependence).
-! 104 call egb(evdw)
- case (4)
- call egb(evdw)
-! goto 107
-! Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
-! 105 call egbv(evdw)
- case (5)
- call egbv(evdw)
-! goto 107
-! Soft-sphere potential
-! 106 call e_softsphere(evdw)
- case (6)
- call e_softsphere(evdw)
-!
-! Calculate electrostatic (H-bonding) energy of the main chain.
-!
-! 107 continue
- case default
- write(iout,*)"Wrong ipot"
-! return
-! 50 continue
- end select
-! continue
-
-!mc
-!mc Sep-06: egb takes care of dynamic ss bonds too
-!mc
-! if (dyn_ss) call dyn_set_nss
-! print *,"Processor",myrank," computed USCSC"
-#ifdef TIMING
- time01=MPI_Wtime()
-#endif
- call vec_and_deriv
-#ifdef TIMING
- time_vec=time_vec+MPI_Wtime()-time01
-#endif
-! print *,"Processor",myrank," left VEC_AND_DERIV"
- if (ipot.lt.6) then
-#ifdef SPLITELE
- if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or. &
- wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0 &
- .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0 &
- .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
-#else
- if (welec.gt.0d0.or.wel_loc.gt.0d0.or. &
- wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0 &
- .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0 &
- .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
-#endif
- call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
-! write (iout,*) "ELEC calc"
- else
- ees=0.0d0
- evdw1=0.0d0
- eel_loc=0.0d0
- eello_turn3=0.0d0
- eello_turn4=0.0d0
- endif
- else
-! write (iout,*) "Soft-spheer ELEC potential"
- call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,&
- eello_turn4)
- endif
-! print *,"Processor",myrank," computed UELEC"
-!
-! Calculate excluded-volume interaction energy between peptide groups
-! and side chains.
-!
-!elwrite(iout,*) "in etotal calc exc;luded",ipot
-
- if (ipot.lt.6) then
- if(wscp.gt.0d0) then
- call escp(evdw2,evdw2_14)
- else
- evdw2=0
- evdw2_14=0
- endif
- else
-! write (iout,*) "Soft-sphere SCP potential"
- call escp_soft_sphere(evdw2,evdw2_14)
- endif
-!elwrite(iout,*) "in etotal before ebond",ipot
-
-!
-! Calculate the bond-stretching energy
-!
- call ebond(estr)
-!elwrite(iout,*) "in etotal afer ebond",ipot
-
-!
-! Calculate the disulfide-bridge and other energy and the contributions
-! from other distance constraints.
-! print *,'Calling EHPB'
- call edis(ehpb)
-!elwrite(iout,*) "in etotal afer edis",ipot
-! print *,'EHPB exitted succesfully.'
-!
-! Calculate the virtual-bond-angle energy.
-!
- if (wang.gt.0d0) then
- call ebend(ebe)
- else
- ebe=0
- endif
-! print *,"Processor",myrank," computed UB"
-!
-! Calculate the SC local energy.
-!
- call esc(escloc)
-!elwrite(iout,*) "in etotal afer esc",ipot
-! print *,"Processor",myrank," computed USC"
-!
-! Calculate the virtual-bond torsional energy.
-!
-!d print *,'nterm=',nterm
- if (wtor.gt.0) then
- call etor(etors,edihcnstr)
- else
- etors=0
- edihcnstr=0
- endif
-! print *,"Processor",myrank," computed Utor"
-!
-! 6/23/01 Calculate double-torsional energy
-!
-!elwrite(iout,*) "in etotal",ipot
- if (wtor_d.gt.0) then
- call etor_d(etors_d)
- else
- etors_d=0
- endif
-! print *,"Processor",myrank," computed Utord"
-!
-! 21/5/07 Calculate local sicdechain correlation energy
-!
- if (wsccor.gt.0.0d0) then
- call eback_sc_corr(esccor)
- else
- esccor=0.0d0
- endif
-! print *,"Processor",myrank," computed Usccorr"
-!
-! 12/1/95 Multi-body terms
-!
- n_corr=0
- n_corr1=0
- if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 &
- .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
- call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
-!d write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
-!d &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
- else
- ecorr=0.0d0
- ecorr5=0.0d0
- ecorr6=0.0d0
- eturn6=0.0d0
- endif
-!elwrite(iout,*) "in etotal",ipot
- if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
- call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
-!d write (iout,*) "multibody_hb ecorr",ecorr
- endif
-!elwrite(iout,*) "afeter multibody hb"
-
-! print *,"Processor",myrank," computed Ucorr"
-!
-! If performing constraint dynamics, call the constraint energy
-! after the equilibration time
- if(usampl.and.totT.gt.eq_time) then
-!elwrite(iout,*) "afeter multibody hb"
- call EconstrQ
-!elwrite(iout,*) "afeter multibody hb"
- call Econstr_back
-!elwrite(iout,*) "afeter multibody hb"
- else
- Uconst=0.0d0
- Uconst_back=0.0d0
- endif
-!elwrite(iout,*) "after Econstr"
-
-#ifdef TIMING
- time_enecalc=time_enecalc+MPI_Wtime()-time00
-#endif
-! print *,"Processor",myrank," computed Uconstr"
-#ifdef TIMING
- time00=MPI_Wtime()
-#endif
-!
-! Sum the energies
-!
- energia(1)=evdw
-#ifdef SCP14
- energia(2)=evdw2-evdw2_14
- energia(18)=evdw2_14
-#else
- energia(2)=evdw2
- energia(18)=0.0d0
-#endif
-#ifdef SPLITELE
- energia(3)=ees
- energia(16)=evdw1
-#else
- energia(3)=ees+evdw1
- energia(16)=0.0d0
-#endif
- energia(4)=ecorr
- energia(5)=ecorr5
- energia(6)=ecorr6
- energia(7)=eel_loc
- energia(8)=eello_turn3
- energia(9)=eello_turn4
- energia(10)=eturn6
- energia(11)=ebe
- energia(12)=escloc
- energia(13)=etors
- energia(14)=etors_d
- energia(15)=ehpb
- energia(19)=edihcnstr
- energia(17)=estr
- energia(20)=Uconst+Uconst_back
- energia(21)=esccor
-! Here are the energies showed per procesor if the are more processors
-! per molecule then we sum it up in sum_energy subroutine
-! print *," Processor",myrank," calls SUM_ENERGY"
- call sum_energy(energia,.true.)
- if (dyn_ss) call dyn_set_nss
-! print *," Processor",myrank," left SUM_ENERGY"
-#ifdef TIMING
- time_sumene=time_sumene+MPI_Wtime()-time00
-#endif
-!el call enerprint(energia)
-!elwrite(iout,*)"finish etotal"
- return
- end subroutine etotal
-!-----------------------------------------------------------------------------
- subroutine sum_energy(energia,reduce)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-!MS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-#ifdef MPI
- include "mpif.h"
-#endif
-! include 'COMMON.SETUP'
-! include 'COMMON.IOUNITS'
- real(kind=8) :: energia(0:n_ene),enebuff(0:n_ene+1)
-! include 'COMMON.FFIELD'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.CHAIN'
-! include 'COMMON.VAR'
-! include 'COMMON.CONTROL'
-! include 'COMMON.TIME1'
- logical :: reduce
- real(kind=8) :: evdw,evdw2,evdw2_14,ees,evdw1,ecorr,ecorr5,ecorr6
- real(kind=8) :: eel_loc,eello_turn3,eello_turn4,eturn6,ebe,escloc
- real(kind=8) :: etors,etors_d,ehpb,edihcnstr,estr,esccor,etot
- integer :: i
-#ifdef MPI
- integer :: ierr
- real(kind=8) :: time00
- if (nfgtasks.gt.1 .and. reduce) then
-
-#ifdef DEBUG
- write (iout,*) "energies before REDUCE"
- call enerprint(energia)
- call flush(iout)
-#endif
- do i=0,n_ene
- enebuff(i)=energia(i)
- enddo
- time00=MPI_Wtime()
- call MPI_Barrier(FG_COMM,IERR)
- time_barrier_e=time_barrier_e+MPI_Wtime()-time00
- time00=MPI_Wtime()
- call MPI_Reduce(enebuff(0),energia(0),n_ene+1,&
- MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
-#ifdef DEBUG
- write (iout,*) "energies after REDUCE"
- call enerprint(energia)
- call flush(iout)
-#endif
- time_Reduce=time_Reduce+MPI_Wtime()-time00
- endif
- if (fg_rank.eq.0) then
-#endif
- evdw=energia(1)
-#ifdef SCP14
- evdw2=energia(2)+energia(18)
- evdw2_14=energia(18)
-#else
- evdw2=energia(2)
-#endif
-#ifdef SPLITELE
- ees=energia(3)
- evdw1=energia(16)
-#else
- ees=energia(3)
- evdw1=0.0d0
-#endif
- ecorr=energia(4)
- ecorr5=energia(5)
- ecorr6=energia(6)
- eel_loc=energia(7)
- eello_turn3=energia(8)
- eello_turn4=energia(9)
- eturn6=energia(10)
- ebe=energia(11)
- escloc=energia(12)
- etors=energia(13)
- etors_d=energia(14)
- ehpb=energia(15)
- edihcnstr=energia(19)
- estr=energia(17)
- Uconst=energia(20)
- esccor=energia(21)
-#ifdef SPLITELE
- etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1 &
- +wang*ebe+wtor*etors+wscloc*escloc &
- +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 &
- +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3 &
- +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d &
- +wbond*estr+Uconst+wsccor*esccor
-#else
- etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1) &
- +wang*ebe+wtor*etors+wscloc*escloc &
- +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 &
- +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3 &
- +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d &
- +wbond*estr+Uconst+wsccor*esccor
-#endif
- energia(0)=etot
-! detecting NaNQ
-#ifdef ISNAN
-#ifdef AIX
- if (isnan(etot).ne.0) energia(0)=1.0d+99
-#else
- if (isnan(etot)) energia(0)=1.0d+99
-#endif
-#else
- i=0
-#ifdef WINPGI
- idumm=proc_proc(etot,i)
-#else
- call proc_proc(etot,i)
-#endif
- if(i.eq.1)energia(0)=1.0d+99
-#endif
-#ifdef MPI
- endif
-#endif
-! call enerprint(energia)
- call flush(iout)
- return
- end subroutine sum_energy
-!-----------------------------------------------------------------------------
- subroutine rescale_weights(t_bath)
-! implicit real*8 (a-h,o-z)
-#ifdef MPI
- include 'mpif.h'
-#endif
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.SBRIDGE'
- real(kind=8) :: kfac=2.4d0
- real(kind=8) :: x,x2,x3,x4,x5,licznik=1.12692801104297249644
-!el local variables
- real(kind=8) :: t_bath,facT(6) !,facT2,facT3,facT4,facT5,facT6
- real(kind=8) :: T0=3.0d2
- integer :: ierror
-! facT=temp0/t_bath
-! facT=2*temp0/(t_bath+temp0)
- if (rescale_mode.eq.0) then
- facT(1)=1.0d0
- facT(2)=1.0d0
- facT(3)=1.0d0
- facT(4)=1.0d0
- facT(5)=1.0d0
- facT(6)=1.0d0
- else if (rescale_mode.eq.1) then
- facT(1)=kfac/(kfac-1.0d0+t_bath/temp0)
- facT(2)=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
- facT(3)=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
- facT(4)=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
- facT(5)=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
-#ifdef WHAM_RUN
-!#if defined(WHAM_RUN) || defined(CLUSTER)
-#if defined(FUNCTH)
-! tt = 1.0d0/(beta_h(ib,ipar)*1.987D-3)
- facT(6)=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
-#elif defined(FUNCT)
- facT(6)=t_bath/T0
-#else
- facT(6)=1.0d0
-#endif
-#endif
- else if (rescale_mode.eq.2) then
- x=t_bath/temp0
- x2=x*x
- x3=x2*x
- x4=x3*x
- x5=x4*x
- facT(1)=licznik/dlog(dexp(x)+dexp(-x))
- facT(2)=licznik/dlog(dexp(x2)+dexp(-x2))
- facT(3)=licznik/dlog(dexp(x3)+dexp(-x3))
- facT(4)=licznik/dlog(dexp(x4)+dexp(-x4))
- facT(5)=licznik/dlog(dexp(x5)+dexp(-x5))
-#ifdef WHAM_RUN
-!#if defined(WHAM_RUN) || defined(CLUSTER)
-#if defined(FUNCTH)
- facT(6)=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
-#elif defined(FUNCT)
- facT(6)=t_bath/T0
-#else
- facT(6)=1.0d0
-#endif
-#endif
- else
- write (iout,*) "Wrong RESCALE_MODE",rescale_mode
- write (*,*) "Wrong RESCALE_MODE",rescale_mode
-#ifdef MPI
- call MPI_Finalize(MPI_COMM_WORLD,IERROR)
-#endif
- stop 555
- endif
- welec=weights(3)*fact(1)
- wcorr=weights(4)*fact(3)
- wcorr5=weights(5)*fact(4)
- wcorr6=weights(6)*fact(5)
- wel_loc=weights(7)*fact(2)
- wturn3=weights(8)*fact(2)
- wturn4=weights(9)*fact(3)
- wturn6=weights(10)*fact(5)
- wtor=weights(13)*fact(1)
- wtor_d=weights(14)*fact(2)
- wsccor=weights(21)*fact(1)
-
- return
- end subroutine rescale_weights
-!-----------------------------------------------------------------------------
- subroutine enerprint(energia)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.MD'
- real(kind=8) :: energia(0:n_ene)
-!el local variables
- real(kind=8) :: etot,evdw,evdw2,ees,evdw1,ecorr,ecorr5,ecorr6,eel_loc
- real(kind=8) :: eello_turn6,eello_turn3,eello_turn4,ebe,escloc
- real(kind=8) :: etors,etors_d,ehpb,edihcnstr,estr,Uconst,esccor
-
- etot=energia(0)
- evdw=energia(1)
- evdw2=energia(2)
-#ifdef SCP14
- evdw2=energia(2)+energia(18)
-#else
- evdw2=energia(2)
-#endif
- ees=energia(3)
-#ifdef SPLITELE
- evdw1=energia(16)
-#endif
- ecorr=energia(4)
- ecorr5=energia(5)
- ecorr6=energia(6)
- eel_loc=energia(7)
- eello_turn3=energia(8)
- eello_turn4=energia(9)
- eello_turn6=energia(10)
- ebe=energia(11)
- escloc=energia(12)
- etors=energia(13)
- etors_d=energia(14)
- ehpb=energia(15)
- edihcnstr=energia(19)
- estr=energia(17)
- Uconst=energia(20)
- esccor=energia(21)
-#ifdef SPLITELE
- write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,&
- estr,wbond,ebe,wang,&
- escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,&
- ecorr,wcorr,&
- ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,&
- eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,&
- edihcnstr,ebr*nss,&
- Uconst,etot
- 10 format (/'Virtual-chain energies:'// &
- 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ &
- 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ &
- 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/ &
- 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/ &
- 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/ &
- 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/ &
- 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/ &
- 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/ &
- 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/ &
- 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6, &
- ' (SS bridges & dist. cnstr.)'/ &
- 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ &
- 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ &
- 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ &
- 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/ &
- 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/ &
- 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/ &
- 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/ &
- 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/ &
- 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/ &
- 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ &
- 'UCONST= ',1pE16.6,' (Constraint energy)'/ &
- 'ETOT= ',1pE16.6,' (total)')
-#else
- write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,&
- estr,wbond,ebe,wang,&
- escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,&
- ecorr,wcorr,&
- ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,&
- eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr,&
- ebr*nss,Uconst,etot
- 10 format (/'Virtual-chain energies:'// &
- 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ &
- 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ &
- 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/ &
- 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/ &
- 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/ &
- 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/ &
- 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/ &
- 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/ &
- 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6, &
- ' (SS bridges & dist. cnstr.)'/ &
- 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ &
- 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ &
- 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ &
- 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/ &
- 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/ &
- 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/ &
- 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/ &
- 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/ &
- 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/ &
- 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ &
- 'UCONST=',1pE16.6,' (Constraint energy)'/ &
- 'ETOT= ',1pE16.6,' (total)')
-#endif
- return
- end subroutine enerprint
-!-----------------------------------------------------------------------------
- subroutine elj(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the LJ potential of interaction.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
- real(kind=8),parameter :: accur=1.0d-10
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.TORSION'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.NAMES'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CONTACTS'
- real(kind=8),dimension(3) :: gg
- integer :: num_conti
-!el local variables
- integer :: i,itypi,iint,j,itypi1,itypj,k
- real(kind=8) :: rij,rcut,fcont,fprimcont,rrij
- real(kind=8) :: evdw,xi,yi,zi,xj,yj,zj
- real(kind=8) :: eps0ij,fac,e1,e2,evdwij,sigij,r0ij
-
-! write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
-! allocate(num_cont(iatsc_s:iatsc_e)) !(maxres) nnt,nct-2
-! allocate(jcont(nres/4,iatsc_s:iatsc_e)) !(maxconts,maxres) (maxconts=maxres/4)
-! allocate(facont(nres/4,iatsc_s:iatsc_e)) !(maxconts,maxres)
-! allocate(gacont(3,nres/4,iatsc_s:iatsc_e)) !(3,maxconts,maxres)
-
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- if (itypi.eq.ntyp1) cycle
- itypi1=iabs(itype(i+1))
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
-! Change 12/1/95
- num_conti=0
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
-!d write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
-!d & 'iend=',iend(i,iint)
- do j=istart(i,iint),iend(i,iint)
- itypj=iabs(itype(j))
- if (itypj.eq.ntyp1) cycle
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
-! Change 12/1/95 to calculate four-body interactions
- rij=xj*xj+yj*yj+zj*zj
- rrij=1.0D0/rij
-! write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
- eps0ij=eps(itypi,itypj)
- fac=rrij**expon2
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=e1+e2
-!d sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-!d epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-!d write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
-!d & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
-!d & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
-!d & (c(k,i),k=1,3),(c(k,j),k=1,3)
- evdw=evdw+evdwij
-!
-! Calculate the components of the gradient in DC and X
-!
- fac=-rrij*(e1+evdwij)
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
- do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k)
- gvdwx(k,j)=gvdwx(k,j)+gg(k)
- gvdwc(k,i)=gvdwc(k,i)-gg(k)
- gvdwc(k,j)=gvdwc(k,j)+gg(k)
- enddo
-!grad do k=i,j-1
-!grad do l=1,3
-!grad gvdwc(l,k)=gvdwc(l,k)+gg(l)
-!grad enddo
-!grad enddo
-!
-! 12/1/95, revised on 5/20/97
-!
-! Calculate the contact function. The ith column of the array JCONT will
-! contain the numbers of atoms that make contacts with the atom I (of numbers
-! greater than I). The arrays FACONT and GACONT will contain the values of
-! the contact function and its derivative.
-!
-! Uncomment next line, if the correlation interactions include EVDW explicitly.
-! if (j.gt.i+1 .and. evdwij.le.0.0D0) then
-! Uncomment next line, if the correlation interactions are contact function only
- if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
- rij=dsqrt(rij)
- sigij=sigma(itypi,itypj)
- r0ij=rs0(itypi,itypj)
-!
-! Check whether the SC's are not too far to make a contact.
-!
- rcut=1.5d0*r0ij
- call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
-! Add a new contact, if the SC's are close enough, but not too close (r<sigma).
-!
- if (fcont.gt.0.0D0) then
-! If the SC-SC distance if close to sigma, apply spline.
-!Adam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
-!Adam & fcont1,fprimcont1)
-!Adam fcont1=1.0d0-fcont1
-!Adam if (fcont1.gt.0.0d0) then
-!Adam fprimcont=fprimcont*fcont1+fcont*fprimcont1
-!Adam fcont=fcont*fcont1
-!Adam endif
-! Uncomment following 4 lines to have the geometric average of the epsilon0's
-!ga eps0ij=1.0d0/dsqrt(eps0ij)
-!ga do k=1,3
-!ga gg(k)=gg(k)*eps0ij
-!ga enddo
-!ga eps0ij=-evdwij*eps0ij
-! Uncomment for AL's type of SC correlation interactions.
-!adam eps0ij=-evdwij
- num_conti=num_conti+1
- jcont(num_conti,i)=j
- facont(num_conti,i)=fcont*eps0ij
- fprimcont=eps0ij*fprimcont/rij
- fcont=expon*fcont
-!Adam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
-!Adam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
-!Adam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
-! Uncomment following 3 lines for Skolnick's type of SC correlation.
- gacont(1,num_conti,i)=-fprimcont*xj
- gacont(2,num_conti,i)=-fprimcont*yj
- gacont(3,num_conti,i)=-fprimcont*zj
-!d write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
-!d write (iout,'(2i3,3f10.5)')
-!d & i,j,(gacont(kk,num_conti,i),kk=1,3)
- endif
- endif
- enddo ! j
- enddo ! iint
-! Change 12/1/95
- num_cont(i)=num_conti
- enddo ! i
- do i=1,nct
- do j=1,3
- gvdwc(j,i)=expon*gvdwc(j,i)
- gvdwx(j,i)=expon*gvdwx(j,i)
- enddo
- enddo
-!******************************************************************************
-!
-! N O T E !!!
-!
-! To save time, the factor of EXPON has been extracted from ALL components
-! of GVDWC and GRADX. Remember to multiply them by this factor before further
-! use!
-!
-!******************************************************************************
- return
- end subroutine elj
-!-----------------------------------------------------------------------------
- subroutine eljk(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the LJK potential of interaction.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
- real(kind=8),dimension(3) :: gg
- logical :: scheck
-!el local variables
- integer :: i,iint,j,itypi,itypi1,k,itypj
- real(kind=8) :: rrij,xi,yi,zi,xj,yj,zj,fac_augm,e_augm,r_inv_ij
- real(kind=8) :: evdw,rij,r_shift_inv,fac,e1,e2,evdwij
-
-! print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- if (itypi.eq.ntyp1) cycle
- itypi1=iabs(itype(i+1))
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
- itypj=iabs(itype(j))
- if (itypj.eq.ntyp1) cycle
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- fac_augm=rrij**expon
- e_augm=augm(itypi,itypj)*fac_augm
- r_inv_ij=dsqrt(rrij)
- rij=1.0D0/r_inv_ij
- r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
- fac=r_shift_inv**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=e_augm+e1+e2
-!d sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-!d epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-!d write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
-!d & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
-!d & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
-!d & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
-!d & (c(k,i),k=1,3),(c(k,j),k=1,3)
- evdw=evdw+evdwij
-!
-! Calculate the components of the gradient in DC and X
-!
- fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
- do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k)
- gvdwx(k,j)=gvdwx(k,j)+gg(k)
- gvdwc(k,i)=gvdwc(k,i)-gg(k)
- gvdwc(k,j)=gvdwc(k,j)+gg(k)
- enddo
-!grad do k=i,j-1
-!grad do l=1,3
-!grad gvdwc(l,k)=gvdwc(l,k)+gg(l)
-!grad enddo
-!grad enddo
- enddo ! j
- enddo ! iint
- enddo ! i
- do i=1,nct
- do j=1,3
- gvdwc(j,i)=expon*gvdwc(j,i)
- gvdwx(j,i)=expon*gvdwx(j,i)
- enddo
- enddo
- return
- end subroutine eljk
-!-----------------------------------------------------------------------------
- subroutine ebp(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the Berne-Pechukas potential of interaction.
-!
- use comm_srutu
- use calc_data
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.NAMES'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CALC'
- use comm_srutu
-!el integer :: icall
-!el common /srutu/ icall
-! double precision rrsave(maxdim)
- logical :: lprn
-!el local variables
- integer :: iint,itypi,itypi1,itypj
- real(kind=8) :: rrij,xi,yi,zi
- real(kind=8) :: evdw,fac,e1,e2,sigm,epsi
-
-! print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
-! if (icall.eq.0) then
-! lprn=.true.
-! else
- lprn=.false.
-! endif
-!el ind=0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- if (itypi.eq.ntyp1) cycle
- itypi1=iabs(itype(i+1))
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
-! dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
-!el ind=ind+1
- itypj=iabs(itype(j))
- if (itypj.eq.ntyp1) cycle
-! dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(j+nres)
- chi1=chi(itypi,itypj)
- chi2=chi(itypj,itypi)
- chi12=chi1*chi2
- chip1=chip(itypi)
- chip2=chip(itypj)
- chip12=chip1*chip2
- alf1=alp(itypi)
- alf2=alp(itypj)
- alf12=0.5D0*(alf1+alf2)
-! For diagnostics only!!!
-! chi1=0.0D0
-! chi2=0.0D0
-! chi12=0.0D0
-! chip1=0.0D0
-! chip2=0.0D0
-! chip12=0.0D0
-! alf1=0.0D0
-! alf2=0.0D0
-! alf12=0.0D0
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
-!d if (icall.eq.0) then
-!d rrsave(ind)=rrij
-!d else
-!d rrij=rrsave(ind)
-!d endif
- rij=dsqrt(rrij)
-! Calculate the angle-dependent terms of energy & contributions to derivatives.
- call sc_angular
-! Calculate whole angle-dependent part of epsilon and contributions
-! to its derivatives
- fac=(rrij*sigsq)**expon2
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=eps1*eps2rt*eps3rt*(e1+e2)
- eps2der=evdwij*eps3rt
- eps3der=evdwij*eps2rt
- evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+evdwij
- if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-!d write (iout,'(2(a3,i3,2x),15(0pf7.3))')
-!d & restyp(itypi),i,restyp(itypj),j,
-!d & epsi,sigm,chi1,chi2,chip1,chip2,
-!d & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
-!d & om1,om2,om12,1.0D0/dsqrt(rrij),
-!d & evdwij
- endif
-! Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)
- sigder=fac/sigsq
- fac=rrij*fac
-! Calculate radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-! Calculate the angular part of the gradient and sum add the contributions
-! to the appropriate components of the Cartesian gradient.
- call sc_grad
- enddo ! j
- enddo ! iint
- enddo ! i
-! stop
- return
- end subroutine ebp
-!-----------------------------------------------------------------------------
- subroutine egb(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the Gay-Berne potential of interaction.
-!
- use calc_data
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.NAMES'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CALC'
-! include 'COMMON.CONTROL'
-! include 'COMMON.SBRIDGE'
- logical :: lprn
-!el local variables
- integer :: iint,itypi,itypi1,itypj
- real(kind=8) :: rrij,xi,yi,zi,sig,rij_shift,fac,e1,e2,sigm,epsi
- real(kind=8) :: evdw,sig0ij
- integer :: ii
-!cccc energy_dec=.false.
-! print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- lprn=.false.
-! if (icall.eq.0) lprn=.false.
-!el ind=0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- if (itypi.eq.ntyp1) cycle
- itypi1=iabs(itype(i+1))
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
-! dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-! write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
-! write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
- IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
- call dyn_ssbond_ene(i,j,evdwij)
- evdw=evdw+evdwij
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') &
- 'evdw',i,j,evdwij,' ss'
-! if (energy_dec) write (iout,*) &
-! 'evdw',i,j,evdwij,' ss'
- ELSE
-!el ind=ind+1
- itypj=iabs(itype(j))
- if (itypj.eq.ntyp1) cycle
-! dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(j+nres)
-! write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,&
-! 1.0d0/vbld(j+nres) !d
-! write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
- sig0ij=sigma(itypi,itypj)
- chi1=chi(itypi,itypj)
- chi2=chi(itypj,itypi)
- chi12=chi1*chi2
- chip1=chip(itypi)
- chip2=chip(itypj)
- chip12=chip1*chip2
- alf1=alp(itypi)
- alf2=alp(itypj)
- alf12=0.5D0*(alf1+alf2)
-! For diagnostics only!!!
-! chi1=0.0D0
-! chi2=0.0D0
-! chi12=0.0D0
-! chip1=0.0D0
-! chip2=0.0D0
-! chip12=0.0D0
-! alf1=0.0D0
-! alf2=0.0D0
-! alf12=0.0D0
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
-! write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
-! write (iout,*) "j",j," dc_norm",& !d
-! dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
-! write(iout,*)"rrij ",rrij
-! write(iout,*)"xj yj zj ", xj, yj, zj
-! write(iout,*)"xi yi zi ", xi, yi, zi
-! write(iout,*)"c ", c(1,:), c(2,:), c(3,:)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij)
-! Calculate angle-dependent terms of energy and contributions to their
-! derivatives.
- call sc_angular
- sigsq=1.0D0/sigsq
- sig=sig0ij*dsqrt(sigsq)
- rij_shift=1.0D0/rij-sig+sig0ij
-! write(iout,*)" rij_shift",rij_shift," rij",rij," sig",sig,&
-! "sig0ij",sig0ij
-! for diagnostics; uncomment
-! rij_shift=1.2*sig0ij
-! I hate to put IF's in the loops, but here don't have another choice!!!!
- if (rij_shift.le.0.0D0) then
- evdw=1.0D20
-!d write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-!d & restyp(itypi),i,restyp(itypj),j,
-!d & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
- return
- endif
- sigder=-sig*sigsq
-!---------------------------------------------------------------
- rij_shift=1.0D0/rij_shift
- fac=rij_shift**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=eps1*eps2rt*eps3rt*(e1+e2)
- eps2der=evdwij*eps3rt
- eps3der=evdwij*eps2rt
-! write(iout,*)"aa, bb ",aa(:,:),bb(:,:)
-! write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,& !d
-! " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2," fac",fac !d
- evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+evdwij
- if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
- write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
- restyp(itypi),i,restyp(itypj),j, &
- epsi,sigm,chi1,chi2,chip1,chip2, &
- eps1,eps2rt**2,eps3rt**2,sig,sig0ij, &
- om1,om2,om12,1.0D0/rij,1.0D0/rij_shift, &
- evdwij
- endif
-
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
- 'evdw',i,j,evdwij !,"egb"
-! if (energy_dec) write (iout,*) &
-! 'evdw',i,j,evdwij
-
-! Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)*rij_shift
- sigder=fac*sigder
- fac=rij*fac
-! fac=0.0d0
-! Calculate the radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-! Calculate angular part of the gradient.
- call sc_grad
- ENDIF ! dyn_ss
- enddo ! j
- enddo ! iint
- enddo ! i
-! write (iout,*) "Number of loop steps in EGB:",ind
-!ccc energy_dec=.false.
- return
- end subroutine egb
-!-----------------------------------------------------------------------------
- subroutine egbv(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the Gay-Berne-Vorobjev potential of interaction.
-!
- use comm_srutu
- use calc_data
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.NAMES'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CALC'
- use comm_srutu
-!el integer :: icall
-!el common /srutu/ icall
- logical :: lprn
-!el local variables
- integer :: iint,itypi,itypi1,itypj
- real(kind=8) :: rrij,xi,yi,zi,r0ij,fac_augm,e_augm,fac,e1,e2,sigm
- real(kind=8) :: evdw,sig0ij,sig,rij_shift,epsi
-
-! print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- lprn=.false.
-! if (icall.eq.0) lprn=.true.
-!el ind=0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- if (itypi.eq.ntyp1) cycle
- itypi1=iabs(itype(i+1))
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
-! dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
-!el ind=ind+1
- itypj=iabs(itype(j))
- if (itypj.eq.ntyp1) cycle
-! dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(j+nres)
- sig0ij=sigma(itypi,itypj)
- r0ij=r0(itypi,itypj)
- chi1=chi(itypi,itypj)
- chi2=chi(itypj,itypi)
- chi12=chi1*chi2
- chip1=chip(itypi)
- chip2=chip(itypj)
- chip12=chip1*chip2
- alf1=alp(itypi)
- alf2=alp(itypj)
- alf12=0.5D0*(alf1+alf2)
-! For diagnostics only!!!
-! chi1=0.0D0
-! chi2=0.0D0
-! chi12=0.0D0
-! chip1=0.0D0
-! chip2=0.0D0
-! chip12=0.0D0
-! alf1=0.0D0
-! alf2=0.0D0
-! alf12=0.0D0
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij)
-! Calculate angle-dependent terms of energy and contributions to their
-! derivatives.
- call sc_angular
- sigsq=1.0D0/sigsq
- sig=sig0ij*dsqrt(sigsq)
- rij_shift=1.0D0/rij-sig+r0ij
-! I hate to put IF's in the loops, but here don't have another choice!!!!
- if (rij_shift.le.0.0D0) then
- evdw=1.0D20
- return
- endif
- sigder=-sig*sigsq
-!---------------------------------------------------------------
- rij_shift=1.0D0/rij_shift
- fac=rij_shift**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=eps1*eps2rt*eps3rt*(e1+e2)
- eps2der=evdwij*eps3rt
- eps3der=evdwij*eps2rt
- fac_augm=rrij**expon
- e_augm=augm(itypi,itypj)*fac_augm
- evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+evdwij+e_augm
- if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
- write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
- restyp(itypi),i,restyp(itypj),j,&
- epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),&
- chi1,chi2,chip1,chip2,&
- eps1,eps2rt**2,eps3rt**2,&
- om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,&
- evdwij+e_augm
- endif
-! Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)*rij_shift
- sigder=fac*sigder
- fac=rij*fac-2*expon*rrij*e_augm
-! Calculate the radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-! Calculate angular part of the gradient.
- call sc_grad
- enddo ! j
- enddo ! iint
- enddo ! i
- end subroutine egbv
-!-----------------------------------------------------------------------------
-!el subroutine sc_angular in module geometry
-!-----------------------------------------------------------------------------
- subroutine e_softsphere(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the LJ potential of interaction.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
- real(kind=8),parameter :: accur=1.0d-10
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.TORSION'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.NAMES'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CONTACTS'
- real(kind=8),dimension(3) :: gg
-!d print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
-!el local variables
- integer :: i,iint,j,itypi,itypi1,itypj,k
- real(kind=8) :: evdw,xj,yj,zj,xi,yi,zi,rij,r0ij,r0ijsq,evdwij
- real(kind=8) :: fac
-
- evdw=0.0D0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- if (itypi.eq.ntyp1) cycle
- itypi1=iabs(itype(i+1))
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
-!d write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
-!d & 'iend=',iend(i,iint)
- do j=istart(i,iint),iend(i,iint)
- itypj=iabs(itype(j))
- if (itypj.eq.ntyp1) cycle
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- rij=xj*xj+yj*yj+zj*zj
-! write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
- r0ij=r0(itypi,itypj)
- r0ijsq=r0ij*r0ij
-! print *,i,j,r0ij,dsqrt(rij)
- if (rij.lt.r0ijsq) then
- evdwij=0.25d0*(rij-r0ijsq)**2
- fac=rij-r0ijsq
- else
- evdwij=0.0d0
- fac=0.0d0
- endif
- evdw=evdw+evdwij
-!
-! Calculate the components of the gradient in DC and X
-!
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
- do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k)
- gvdwx(k,j)=gvdwx(k,j)+gg(k)
- gvdwc(k,i)=gvdwc(k,i)-gg(k)
- gvdwc(k,j)=gvdwc(k,j)+gg(k)
- enddo
-!grad do k=i,j-1
-!grad do l=1,3
-!grad gvdwc(l,k)=gvdwc(l,k)+gg(l)
-!grad enddo
-!grad enddo
- enddo ! j
- enddo ! iint
- enddo ! i
- return
- end subroutine e_softsphere
-!-----------------------------------------------------------------------------
- subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
-!
-! Soft-sphere potential of p-p interaction
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.CONTROL'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VECTORS'
-! include 'COMMON.FFIELD'
- real(kind=8),dimension(3) :: ggg
-!d write(iout,*) 'In EELEC_soft_sphere'
-!el local variables
- integer :: i,j,k,num_conti,iteli,itelj
- real(kind=8) :: ees,evdw1,eel_loc,eello_turn3,eello_turn4
- real(kind=8) :: dxi,dyi,dzi,xmedi,ymedi,zmedi,r0ij,r0ijsq
- real(kind=8) :: dxj,dyj,dzj,xj,yj,zj,rij,evdw1ij,fac
-
- ees=0.0D0
- evdw1=0.0D0
- eel_loc=0.0d0
- eello_turn3=0.0d0
- eello_turn4=0.0d0
-!el ind=0
- do i=iatel_s,iatel_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
- dxi=dc(1,i)
- dyi=dc(2,i)
- dzi=dc(3,i)
- xmedi=c(1,i)+0.5d0*dxi
- ymedi=c(2,i)+0.5d0*dyi
- zmedi=c(3,i)+0.5d0*dzi
- num_conti=0
-! write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
- do j=ielstart(i),ielend(i)
- if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
-!el ind=ind+1
- iteli=itel(i)
- itelj=itel(j)
- if (j.eq.i+2 .and. itelj.eq.2) iteli=2
- r0ij=rpp(iteli,itelj)
- r0ijsq=r0ij*r0ij
- dxj=dc(1,j)
- dyj=dc(2,j)
- dzj=dc(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
- rij=xj*xj+yj*yj+zj*zj
- if (rij.lt.r0ijsq) then
- evdw1ij=0.25d0*(rij-r0ijsq)**2
- fac=rij-r0ijsq
- else
- evdw1ij=0.0d0
- fac=0.0d0
- endif
- evdw1=evdw1+evdw1ij
-!
-! Calculate contributions to the Cartesian gradient.
-!
- ggg(1)=fac*xj
- ggg(2)=fac*yj
- ggg(3)=fac*zj
- do k=1,3
- gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
- gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
- enddo
-!
-! Loop over residues i+1 thru j-1.
-!
-!grad do k=i+1,j-1
-!grad do l=1,3
-!grad gelc(l,k)=gelc(l,k)+ggg(l)
-!grad enddo
-!grad enddo
- enddo ! j
- enddo ! i
-!grad do i=nnt,nct-1
-!grad do k=1,3
-!grad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
-!grad enddo
-!grad do j=i+1,nct-1
-!grad do k=1,3
-!grad gelc(k,i)=gelc(k,i)+gelc(k,j)
-!grad enddo
-!grad enddo
-!grad enddo
- return
- end subroutine eelec_soft_sphere
-!-----------------------------------------------------------------------------
- subroutine vec_and_deriv
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.VECTORS'
-! include 'COMMON.SETUP'
-! include 'COMMON.TIME1'
- real(kind=8),dimension(3,3,2) :: uyder,uzder
- real(kind=8),dimension(2) :: vbld_inv_temp
-! Compute the local reference systems. For reference system (i), the
-! X-axis points from CA(i) to CA(i+1), the Y axis is in the
-! CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
-!el local variables
- integer :: i,j,k,l
- real(kind=8) :: facy,fac,costh
-
-#ifdef PARVEC
- do i=ivec_start,ivec_end
-#else
- do i=1,nres-1
-#endif
- if (i.eq.nres-1) then
-! Case of the last full residue
-! Compute the Z-axis
- call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
- costh=dcos(pi-theta(nres))
- fac=1.0d0/dsqrt(1.0d0-costh*costh)
- do k=1,3
- uz(k,i)=fac*uz(k,i)
- enddo
-! Compute the derivatives of uz
- uzder(1,1,1)= 0.0d0
- uzder(2,1,1)=-dc_norm(3,i-1)
- uzder(3,1,1)= dc_norm(2,i-1)
- uzder(1,2,1)= dc_norm(3,i-1)
- uzder(2,2,1)= 0.0d0
- uzder(3,2,1)=-dc_norm(1,i-1)
- uzder(1,3,1)=-dc_norm(2,i-1)
- uzder(2,3,1)= dc_norm(1,i-1)
- uzder(3,3,1)= 0.0d0
- uzder(1,1,2)= 0.0d0
- uzder(2,1,2)= dc_norm(3,i)
- uzder(3,1,2)=-dc_norm(2,i)
- uzder(1,2,2)=-dc_norm(3,i)
- uzder(2,2,2)= 0.0d0
- uzder(3,2,2)= dc_norm(1,i)
- uzder(1,3,2)= dc_norm(2,i)
- uzder(2,3,2)=-dc_norm(1,i)
- uzder(3,3,2)= 0.0d0
-! Compute the Y-axis
- facy=fac
- do k=1,3
- uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
- enddo
-! Compute the derivatives of uy
- do j=1,3
- do k=1,3
- uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i) &
- -dc_norm(k,i)*dc_norm(j,i-1)
- uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
- enddo
- uyder(j,j,1)=uyder(j,j,1)-costh
- uyder(j,j,2)=1.0d0+uyder(j,j,2)
- enddo
- do j=1,2
- do k=1,3
- do l=1,3
- uygrad(l,k,j,i)=uyder(l,k,j)
- uzgrad(l,k,j,i)=uzder(l,k,j)
- enddo
- enddo
- enddo
- call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
- call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
- call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
- call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
- else
-! Other residues
-! Compute the Z-axis
- call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
- costh=dcos(pi-theta(i+2))
- fac=1.0d0/dsqrt(1.0d0-costh*costh)
- do k=1,3
- uz(k,i)=fac*uz(k,i)
- enddo
-! Compute the derivatives of uz
- uzder(1,1,1)= 0.0d0
- uzder(2,1,1)=-dc_norm(3,i+1)
- uzder(3,1,1)= dc_norm(2,i+1)
- uzder(1,2,1)= dc_norm(3,i+1)
- uzder(2,2,1)= 0.0d0
- uzder(3,2,1)=-dc_norm(1,i+1)
- uzder(1,3,1)=-dc_norm(2,i+1)
- uzder(2,3,1)= dc_norm(1,i+1)
- uzder(3,3,1)= 0.0d0
- uzder(1,1,2)= 0.0d0
- uzder(2,1,2)= dc_norm(3,i)
- uzder(3,1,2)=-dc_norm(2,i)
- uzder(1,2,2)=-dc_norm(3,i)
- uzder(2,2,2)= 0.0d0
- uzder(3,2,2)= dc_norm(1,i)
- uzder(1,3,2)= dc_norm(2,i)
- uzder(2,3,2)=-dc_norm(1,i)
- uzder(3,3,2)= 0.0d0
-! Compute the Y-axis
- facy=fac
- do k=1,3
- uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
- enddo
-! Compute the derivatives of uy
- do j=1,3
- do k=1,3
- uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i) &
- -dc_norm(k,i)*dc_norm(j,i+1)
- uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
- enddo
- uyder(j,j,1)=uyder(j,j,1)-costh
- uyder(j,j,2)=1.0d0+uyder(j,j,2)
- enddo
- do j=1,2
- do k=1,3
- do l=1,3
- uygrad(l,k,j,i)=uyder(l,k,j)
- uzgrad(l,k,j,i)=uzder(l,k,j)
- enddo
- enddo
- enddo
- call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
- call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
- call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
- call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
- endif
- enddo
- do i=1,nres-1
- vbld_inv_temp(1)=vbld_inv(i+1)
- if (i.lt.nres-1) then
- vbld_inv_temp(2)=vbld_inv(i+2)
- else
- vbld_inv_temp(2)=vbld_inv(i)
- endif
- do j=1,2
- do k=1,3
- do l=1,3
- uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
- uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
- enddo
- enddo
- enddo
- enddo
-#if defined(PARVEC) && defined(MPI)
- if (nfgtasks1.gt.1) then
- time00=MPI_Wtime()
-! print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
-! & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
-! & " ivec_count",(ivec_count(i),i=0,nfgtasks1-1)
- call MPI_Allgatherv(uy(1,ivec_start),ivec_count(fg_rank1),&
- MPI_UYZ,uy(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(uz(1,ivec_start),ivec_count(fg_rank1),&
- MPI_UYZ,uz(1,1),ivec_count(0),ivec_displ(0),MPI_UYZ,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(uygrad(1,1,1,ivec_start),&
- ivec_count(fg_rank1),MPI_UYZGRAD,uygrad(1,1,1,1),ivec_count(0),&
- ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
- call MPI_Allgatherv(uzgrad(1,1,1,ivec_start),&
- ivec_count(fg_rank1),MPI_UYZGRAD,uzgrad(1,1,1,1),ivec_count(0),&
- ivec_displ(0),MPI_UYZGRAD,FG_COMM1,IERR)
- time_gather=time_gather+MPI_Wtime()-time00
- endif
-! if (fg_rank.eq.0) then
-! write (iout,*) "Arrays UY and UZ"
-! do i=1,nres-1
-! write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
-! & (uz(k,i),k=1,3)
-! enddo
-! endif
-#endif
- return
- end subroutine vec_and_deriv
-!-----------------------------------------------------------------------------
- subroutine check_vecgrad
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.VECTORS'
- real(kind=8),dimension(3,3,2,nres) :: uygradt,uzgradt !(3,3,2,maxres)
- real(kind=8),dimension(3,nres) :: uyt,uzt !(3,maxres)
- real(kind=8),dimension(3,3,2) :: uygradn,uzgradn
- real(kind=8),dimension(3) :: erij
- real(kind=8) :: delta=1.0d-7
-!el local variables
- integer :: i,j,k,l
-
- call vec_and_deriv
-!d do i=1,nres
-!rc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
-!rc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
-!rc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
-!d write(iout,'(2i5,2(3f10.5,5x))') i,1,
-!d & (dc_norm(if90,i),if90=1,3)
-!d write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
-!d write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
-!d write(iout,'(a)')
-!d enddo
- do i=1,nres
- do j=1,2
- do k=1,3
- do l=1,3
- uygradt(l,k,j,i)=uygrad(l,k,j,i)
- uzgradt(l,k,j,i)=uzgrad(l,k,j,i)
- enddo
- enddo
- enddo
- enddo
- call vec_and_deriv
- do i=1,nres
- do j=1,3
- uyt(j,i)=uy(j,i)
- uzt(j,i)=uz(j,i)
- enddo
- enddo
- do i=1,nres
-!d write (iout,*) 'i=',i
- do k=1,3
- erij(k)=dc_norm(k,i)
- enddo
- do j=1,3
- do k=1,3
- dc_norm(k,i)=erij(k)
- enddo
- dc_norm(j,i)=dc_norm(j,i)+delta
-! fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
-! do k=1,3
-! dc_norm(k,i)=dc_norm(k,i)/fac
-! enddo
-! write (iout,*) (dc_norm(k,i),k=1,3)
-! write (iout,*) (erij(k),k=1,3)
- call vec_and_deriv
- do k=1,3
- uygradn(k,j,1)=(uy(k,i)-uyt(k,i))/delta
- uygradn(k,j,2)=(uy(k,i-1)-uyt(k,i-1))/delta
- uzgradn(k,j,1)=(uz(k,i)-uzt(k,i))/delta
- uzgradn(k,j,2)=(uz(k,i-1)-uzt(k,i-1))/delta
- enddo
-! write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
-! & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
-! & (uzgradt(k,j,2,i-1),k=1,3),(uzgradn(k,j,2),k=1,3)
- enddo
- do k=1,3
- dc_norm(k,i)=erij(k)
- enddo
-!d do k=1,3
-!d write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
-!d & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
-!d & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
-!d write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
-!d & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
-!d & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
-!d write (iout,'(a)')
-!d enddo
- enddo
- return
- end subroutine check_vecgrad
-!-----------------------------------------------------------------------------
- subroutine set_matrices
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-#ifdef MPI
- include "mpif.h"
-! include "COMMON.SETUP"
- integer :: IERR
- integer :: status(MPI_STATUS_SIZE)
-#endif
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VECTORS'
-! include 'COMMON.FFIELD'
- real(kind=8) :: auxvec(2),auxmat(2,2)
- integer :: i,iti1,iti,k,l
- real(kind=8) :: sin1,cos1,sin2,cos2,dwacos2,dwasin2
-
-!
-! Compute the virtual-bond-torsional-angle dependent quantities needed
-! to calculate the el-loc multibody terms of various order.
-!
-!AL el mu=0.0d0
-#ifdef PARMAT
- do i=ivec_start+2,ivec_end+2
-#else
- do i=3,nres+1
-#endif
- if (i .lt. nres+1) then
- sin1=dsin(phi(i))
- cos1=dcos(phi(i))
- sintab(i-2)=sin1
- costab(i-2)=cos1
- obrot(1,i-2)=cos1
- obrot(2,i-2)=sin1
- sin2=dsin(2*phi(i))
- cos2=dcos(2*phi(i))
- sintab2(i-2)=sin2
- costab2(i-2)=cos2
- obrot2(1,i-2)=cos2
- obrot2(2,i-2)=sin2
- Ug(1,1,i-2)=-cos1
- Ug(1,2,i-2)=-sin1
- Ug(2,1,i-2)=-sin1
- Ug(2,2,i-2)= cos1
- Ug2(1,1,i-2)=-cos2
- Ug2(1,2,i-2)=-sin2
- Ug2(2,1,i-2)=-sin2
- Ug2(2,2,i-2)= cos2
- else
- costab(i-2)=1.0d0
- sintab(i-2)=0.0d0
- obrot(1,i-2)=1.0d0
- obrot(2,i-2)=0.0d0
- obrot2(1,i-2)=0.0d0
- obrot2(2,i-2)=0.0d0
- Ug(1,1,i-2)=1.0d0
- Ug(1,2,i-2)=0.0d0
- Ug(2,1,i-2)=0.0d0
- Ug(2,2,i-2)=1.0d0
- Ug2(1,1,i-2)=0.0d0
- Ug2(1,2,i-2)=0.0d0
- Ug2(2,1,i-2)=0.0d0
- Ug2(2,2,i-2)=0.0d0
- endif
- if (i .gt. 3 .and. i .lt. nres+1) then
- obrot_der(1,i-2)=-sin1
- obrot_der(2,i-2)= cos1
- Ugder(1,1,i-2)= sin1
- Ugder(1,2,i-2)=-cos1
- Ugder(2,1,i-2)=-cos1
- Ugder(2,2,i-2)=-sin1
- dwacos2=cos2+cos2
- dwasin2=sin2+sin2
- obrot2_der(1,i-2)=-dwasin2
- obrot2_der(2,i-2)= dwacos2
- Ug2der(1,1,i-2)= dwasin2
- Ug2der(1,2,i-2)=-dwacos2
- Ug2der(2,1,i-2)=-dwacos2
- Ug2der(2,2,i-2)=-dwasin2
- else
- obrot_der(1,i-2)=0.0d0
- obrot_der(2,i-2)=0.0d0
- Ugder(1,1,i-2)=0.0d0
- Ugder(1,2,i-2)=0.0d0
- Ugder(2,1,i-2)=0.0d0
- Ugder(2,2,i-2)=0.0d0
- obrot2_der(1,i-2)=0.0d0
- obrot2_der(2,i-2)=0.0d0
- Ug2der(1,1,i-2)=0.0d0
- Ug2der(1,2,i-2)=0.0d0
- Ug2der(2,1,i-2)=0.0d0
- Ug2der(2,2,i-2)=0.0d0
- endif
-! if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
- if (i.gt. nnt+2 .and. i.lt.nct+2) then
- iti = itortyp(itype(i-2))
- else
- iti=ntortyp+1
- endif
-! if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
- if (i.gt. nnt+1 .and. i.lt.nct+1) then
- iti1 = itortyp(itype(i-1))
- else
- iti1=ntortyp+1
- endif
-!d write (iout,*) '*******i',i,' iti1',iti
-!d write (iout,*) 'b1',b1(:,iti)
-!d write (iout,*) 'b2',b2(:,iti)
-!d write (iout,*) 'Ug',Ug(:,:,i-2)
-! if (i .gt. iatel_s+2) then
- if (i .gt. nnt+2) then
- call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2))
- call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2))
- if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) &
- then
- call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2))
- call matmat2(DD(1,1,iti),Ug(1,1,i-2),DUg(1,1,i-2))
- call matmat2(Dtilde(1,1,iti),Ug2(1,1,i-2),DtUg2(1,1,i-2))
- call matvec2(Ctilde(1,1,iti1),obrot(1,i-2),Ctobr(1,i-2))
- call matvec2(Dtilde(1,1,iti),obrot2(1,i-2),Dtobr2(1,i-2))
- endif
- else
- do k=1,2
- Ub2(k,i-2)=0.0d0
- Ctobr(k,i-2)=0.0d0
- Dtobr2(k,i-2)=0.0d0
- do l=1,2
- EUg(l,k,i-2)=0.0d0
- CUg(l,k,i-2)=0.0d0
- DUg(l,k,i-2)=0.0d0
- DtUg2(l,k,i-2)=0.0d0
- enddo
- enddo
- endif
- call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2))
- call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2))
- do k=1,2
- muder(k,i-2)=Ub2der(k,i-2)
- enddo
-! if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
- if (i.gt. nnt+1 .and. i.lt.nct+1) then
- if (itype(i-1).le.ntyp) then
- iti1 = itortyp(itype(i-1))
- else
- iti1=ntortyp+1
- endif
- else
- iti1=ntortyp+1
- endif
- do k=1,2
- mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
- enddo
-! if (energy_dec) write (iout,*) 'Ub2 ',i,Ub2(:,i-2)
-! if (energy_dec) write (iout,*) 'b1 ',iti1,b1(:,iti1)
-! if (energy_dec) write (iout,*) 'mu ',i,iti1,mu(:,i-2)
-!d write (iout,*) 'mu1',mu1(:,i-2)
-!d write (iout,*) 'mu2',mu2(:,i-2)
- if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0) &
- then
- call matmat2(CC(1,1,iti1),Ugder(1,1,i-2),CUgder(1,1,i-2))
- call matmat2(DD(1,1,iti),Ugder(1,1,i-2),DUgder(1,1,i-2))
- call matmat2(Dtilde(1,1,iti),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
- call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2))
- call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2))
-! Vectors and matrices dependent on a single virtual-bond dihedral.
- call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1))
- call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
- call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
- call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2))
- call matvec2(CC(1,1,iti1),Ub2der(1,i-2),CUgb2der(1,i-2))
- call matmat2(EUg(1,1,i-2),CC(1,1,iti1),EUgC(1,1,i-2))
- call matmat2(EUgder(1,1,i-2),CC(1,1,iti1),EUgCder(1,1,i-2))
- call matmat2(EUg(1,1,i-2),DD(1,1,iti1),EUgD(1,1,i-2))
- call matmat2(EUgder(1,1,i-2),DD(1,1,iti1),EUgDder(1,1,i-2))
- endif
- enddo
-! Matrices dependent on two consecutive virtual-bond dihedrals.
-! The order of matrices is from left to right.
- if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0) &
- then
-! do i=max0(ivec_start,2),ivec_end
- do i=2,nres-1
- call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
- call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
- call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
- call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
- call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
- call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
- call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
- call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
- enddo
- endif
-#if defined(MPI) && defined(PARMAT)
-#ifdef DEBUG
-! if (fg_rank.eq.0) then
- write (iout,*) "Arrays UG and UGDER before GATHER"
- do i=1,nres-1
- write (iout,'(i5,4f10.5,5x,4f10.5)') i,&
- ((ug(l,k,i),l=1,2),k=1,2),&
- ((ugder(l,k,i),l=1,2),k=1,2)
- enddo
- write (iout,*) "Arrays UG2 and UG2DER"
- do i=1,nres-1
- write (iout,'(i5,4f10.5,5x,4f10.5)') i,&
- ((ug2(l,k,i),l=1,2),k=1,2),&
- ((ug2der(l,k,i),l=1,2),k=1,2)
- enddo
- write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
- do i=1,nres-1
- write (iout,'(i5,4f10.5,5x,4f10.5)') i,&
- (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),&
- (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
- enddo
- write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
- do i=1,nres-1
- write (iout,'(i5,4f10.5,5x,4f10.5)') i,&
- costab(i),sintab(i),costab2(i),sintab2(i)
- enddo
- write (iout,*) "Array MUDER"
- do i=1,nres-1
- write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
- enddo
-! endif
-#endif
- if (nfgtasks.gt.1) then
- time00=MPI_Wtime()
-! write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
-! & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
-! & " ivec_count",(ivec_count(i),i=0,nfgtasks-1)
-#ifdef MATGATHER
- call MPI_Allgatherv(Ub2(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,Ub2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Ub2der(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,Ub2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(mu(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,mu(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(muder(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,muder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Eug(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,Eug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Eugder(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,Eugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(costab(ivec_start),ivec_count(fg_rank1),&
- MPI_DOUBLE_PRECISION,costab(1),ivec_count(0),ivec_displ(0),&
- MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
- call MPI_Allgatherv(sintab(ivec_start),ivec_count(fg_rank1),&
- MPI_DOUBLE_PRECISION,sintab(1),ivec_count(0),ivec_displ(0),&
- MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
- call MPI_Allgatherv(costab2(ivec_start),ivec_count(fg_rank1),&
- MPI_DOUBLE_PRECISION,costab2(1),ivec_count(0),ivec_displ(0),&
- MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
- call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),&
- MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),&
- MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
- if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) &
- then
- call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,Ctobr(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Ctobrder(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,Ctobrder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Dtobr2(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,Dtobr2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Dtobr2der(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,Dtobr2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Ug2Db1t(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,Ug2Db1t(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Ug2Db1tder(1,ivec_start),&
- ivec_count(fg_rank1),&
- MPI_MU,Ug2Db1tder(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(CUgb2(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,CUgb2(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(CUgb2der(1,ivec_start),ivec_count(fg_rank1),&
- MPI_MU,CUgb2der(1,1),ivec_count(0),ivec_displ(0),MPI_MU,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Cug(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,Cug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Cugder(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,Cugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Dug(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,Dug(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Dugder(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,Dugder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Dtug2(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,Dtug2(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Dtug2der(1,1,ivec_start),&
- ivec_count(fg_rank1),&
- MPI_MAT1,Dtug2der(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(EugC(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,EugC(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(EugCder(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,EugCder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(EugD(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,EugD(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(EugDder(1,1,ivec_start),ivec_count(fg_rank1),&
- MPI_MAT1,EugDder(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(DtUg2EUg(1,1,ivec_start),&
- ivec_count(fg_rank1),&
- MPI_MAT1,DtUg2EUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(Ug2DtEUg(1,1,ivec_start),&
- ivec_count(fg_rank1),&
- MPI_MAT1,Ug2DtEUg(1,1,1),ivec_count(0),ivec_displ(0),MPI_MAT1,&
- FG_COMM1,IERR)
- call MPI_Allgatherv(DtUg2EUgder(1,1,1,ivec_start),&
- ivec_count(fg_rank1),&
- MPI_MAT2,DtUg2EUgder(1,1,1,1),ivec_count(0),ivec_displ(0),&
- MPI_MAT2,FG_COMM1,IERR)
- call MPI_Allgatherv(Ug2DtEUgder(1,1,1,ivec_start),&
- ivec_count(fg_rank1),&
- MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),&
- MPI_MAT2,FG_COMM1,IERR)
- endif
-#else
-! Passes matrix info through the ring
- isend=fg_rank1
- irecv=fg_rank1-1
- if (irecv.lt.0) irecv=nfgtasks1-1
- iprev=irecv
- inext=fg_rank1+1
- if (inext.ge.nfgtasks1) inext=0
- do i=1,nfgtasks1-1
-! write (iout,*) "isend",isend," irecv",irecv
-! call flush(iout)
- lensend=lentyp(isend)
- lenrecv=lentyp(irecv)
-! write (iout,*) "lensend",lensend," lenrecv",lenrecv
-! call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
-! & MPI_ROTAT1(lensend),inext,2200+isend,
-! & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
-! & iprev,2200+irecv,FG_COMM,status,IERR)
-! write (iout,*) "Gather ROTAT1"
-! call flush(iout)
-! call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
-! & MPI_ROTAT2(lensend),inext,3300+isend,
-! & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
-! & iprev,3300+irecv,FG_COMM,status,IERR)
-! write (iout,*) "Gather ROTAT2"
-! call flush(iout)
- call MPI_SENDRECV(costab(ivec_displ(isend)+1),1,&
- MPI_ROTAT_OLD(lensend),inext,4400+isend,&
- costab(ivec_displ(irecv)+1),1,MPI_ROTAT_OLD(lenrecv),&
- iprev,4400+irecv,FG_COMM,status,IERR)
-! write (iout,*) "Gather ROTAT_OLD"
-! call flush(iout)
- call MPI_SENDRECV(mu(1,ivec_displ(isend)+1),1,&
- MPI_PRECOMP11(lensend),inext,5500+isend,&
- mu(1,ivec_displ(irecv)+1),1,MPI_PRECOMP11(lenrecv),&
- iprev,5500+irecv,FG_COMM,status,IERR)
-! write (iout,*) "Gather PRECOMP11"
-! call flush(iout)
- call MPI_SENDRECV(Eug(1,1,ivec_displ(isend)+1),1,&
- MPI_PRECOMP12(lensend),inext,6600+isend,&
- Eug(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP12(lenrecv),&
- iprev,6600+irecv,FG_COMM,status,IERR)
-! write (iout,*) "Gather PRECOMP12"
-! call flush(iout)
- if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) &
- then
- call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,&
- MPI_ROTAT2(lensend),inext,7700+isend,&
- ug2db1t(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),&
- iprev,7700+irecv,FG_COMM,status,IERR)
-! write (iout,*) "Gather PRECOMP21"
-! call flush(iout)
- call MPI_SENDRECV(EUgC(1,1,ivec_displ(isend)+1),1,&
- MPI_PRECOMP22(lensend),inext,8800+isend,&
- EUgC(1,1,ivec_displ(irecv)+1),1,MPI_PRECOMP22(lenrecv),&
- iprev,8800+irecv,FG_COMM,status,IERR)
-! write (iout,*) "Gather PRECOMP22"
-! call flush(iout)
- call MPI_SENDRECV(Ug2DtEUgder(1,1,1,ivec_displ(isend)+1),1,&
- MPI_PRECOMP23(lensend),inext,9900+isend,&
- Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,&
- MPI_PRECOMP23(lenrecv),&
- iprev,9900+irecv,FG_COMM,status,IERR)
-! write (iout,*) "Gather PRECOMP23"
-! call flush(iout)
- endif
- isend=irecv
- irecv=irecv-1
- if (irecv.lt.0) irecv=nfgtasks1-1
- enddo
-#endif
- time_gather=time_gather+MPI_Wtime()-time00
- endif
-#ifdef DEBUG
-! if (fg_rank.eq.0) then
- write (iout,*) "Arrays UG and UGDER"
- do i=1,nres-1
- write (iout,'(i5,4f10.5,5x,4f10.5)') i,&
- ((ug(l,k,i),l=1,2),k=1,2),&
- ((ugder(l,k,i),l=1,2),k=1,2)
- enddo
- write (iout,*) "Arrays UG2 and UG2DER"
- do i=1,nres-1
- write (iout,'(i5,4f10.5,5x,4f10.5)') i,&
- ((ug2(l,k,i),l=1,2),k=1,2),&
- ((ug2der(l,k,i),l=1,2),k=1,2)
- enddo
- write (iout,*) "Arrays OBROT OBROT2 OBROTDER and OBROT2DER"
- do i=1,nres-1
- write (iout,'(i5,4f10.5,5x,4f10.5)') i,&
- (obrot(k,i),k=1,2),(obrot2(k,i),k=1,2),&
- (obrot_der(k,i),k=1,2),(obrot2_der(k,i),k=1,2)
- enddo
- write (iout,*) "Arrays COSTAB SINTAB COSTAB2 and SINTAB2"
- do i=1,nres-1
- write (iout,'(i5,4f10.5,5x,4f10.5)') i,&
- costab(i),sintab(i),costab2(i),sintab2(i)
- enddo
- write (iout,*) "Array MUDER"
- do i=1,nres-1
- write (iout,'(i5,2f10.5)') i,muder(1,i),muder(2,i)
- enddo
-! endif
-#endif
-#endif
-!d do i=1,nres
-!d iti = itortyp(itype(i))
-!d write (iout,*) i
-!d do j=1,2
-!d write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
-!d & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
-!d enddo
-!d enddo
- return
- end subroutine set_matrices
-!-----------------------------------------------------------------------------
- subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
-!
-! This subroutine calculates the average interaction energy and its gradient
-! in the virtual-bond vectors between non-adjacent peptide groups, based on
-! the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
-! The potential depends both on the distance of peptide-group centers and on
-! the orientation of the CA-CA virtual bonds.
-!
- use comm_locel
-! implicit real*8 (a-h,o-z)
-#ifdef MPI
- include 'mpif.h'
-#endif
-! include 'DIMENSIONS'
-! include 'COMMON.CONTROL'
-! include 'COMMON.SETUP'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VECTORS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.TIME1'
- real(kind=8),dimension(3) :: ggg,gggp,gggm,erij,dcosb,dcosg
- real(kind=8),dimension(3,3) :: erder,uryg,urzg,vryg,vrzg
- real(kind=8),dimension(2,2) :: acipa !el,a_temp
-!el real(kind=8),dimension(3,4) :: agg,aggi,aggi1,aggj,aggj1
- real(kind=8),dimension(4) :: muij
-!el integer :: num_conti,j1,j2
-!el real(kind=8) :: a22,a23,a32,a33,dxi,dyi,dzi,dx_normi,dy_normi,&
-!el dz_normi,xmedi,ymedi,zmedi
-
-!el common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,&
-!el dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,&
-!el num_conti,j1,j2
-
-! 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
-#ifdef MOMENT
- real(kind=8) :: scal_el=1.0d0
-#else
- real(kind=8) :: scal_el=0.5d0
-#endif
-! 12/13/98
-! 13-go grudnia roku pamietnego...
- real(kind=8),dimension(3,3) :: unmat=reshape((/1.0d0,0.0d0,0.0d0,&
- 0.0d0,1.0d0,0.0d0,&
- 0.0d0,0.0d0,1.0d0/),shape(unmat))
-!el local variables
- integer :: i,k,j
- real(kind=8) :: ees,evdw1,eel_loc,eello_turn3,eello_turn4
- real(kind=8) :: fac,t_eelecij
-
-
-!d write(iout,*) 'In EELEC'
-!d do i=1,nloctyp
-!d write(iout,*) 'Type',i
-!d write(iout,*) 'B1',B1(:,i)
-!d write(iout,*) 'B2',B2(:,i)
-!d write(iout,*) 'CC',CC(:,:,i)
-!d write(iout,*) 'DD',DD(:,:,i)
-!d write(iout,*) 'EE',EE(:,:,i)
-!d enddo
-!d call check_vecgrad
-!d stop
-! ees=0.0d0 !AS
-! evdw1=0.0d0
-! eel_loc=0.0d0
-! eello_turn3=0.0d0
-! eello_turn4=0.0d0
- t_eelecij=0.0d0
- ees=0.0D0
- evdw1=0.0D0
- eel_loc=0.0d0
- eello_turn3=0.0d0
- eello_turn4=0.0d0
-!
-
- if (icheckgrad.eq.1) then
-!el
-! do i=0,2*nres+2
-! dc_norm(1,i)=0.0d0
-! dc_norm(2,i)=0.0d0
-! dc_norm(3,i)=0.0d0
-! enddo
- do i=1,nres-1
- fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
- do k=1,3
- dc_norm(k,i)=dc(k,i)*fac
- enddo
-! write (iout,*) 'i',i,' fac',fac
- enddo
- endif
- if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 &
- .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or. &
- wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
-! call vec_and_deriv
-#ifdef TIMING
- time01=MPI_Wtime()
-#endif
- call set_matrices
-#ifdef TIMING
- time_mat=time_mat+MPI_Wtime()-time01
-#endif
- endif
-!d do i=1,nres-1
-!d write (iout,*) 'i=',i
-!d do k=1,3
-!d write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
-!d enddo
-!d do k=1,3
-!d write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
-!d & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
-!d enddo
-!d enddo
- t_eelecij=0.0d0
- ees=0.0D0
- evdw1=0.0D0
- eel_loc=0.0d0
- eello_turn3=0.0d0
- eello_turn4=0.0d0
-!el ind=0
- do i=1,nres
- num_cont_hb(i)=0
- enddo
-!d print '(a)','Enter EELEC'
-!d write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
-! if (.not.allocated(gel_loc_loc)) allocate(gel_loc_loc(nres)) !(maxvar)(maxvar=6*maxres)
-! if (.not.allocated(gcorr_loc)) allocate(gcorr_loc(nres)) !(maxvar)(maxvar=6*maxres)
- do i=1,nres
- gel_loc_loc(i)=0.0d0
- gcorr_loc(i)=0.0d0
- enddo
-!
-!
-! 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
-!
-! Loop over i,i+2 and i,i+3 pairs of the peptide groups
-!
-
-
-
- do i=iturn3_start,iturn3_end
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 &
- .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
- dxi=dc(1,i)
- dyi=dc(2,i)
- dzi=dc(3,i)
- dx_normi=dc_norm(1,i)
- dy_normi=dc_norm(2,i)
- dz_normi=dc_norm(3,i)
- xmedi=c(1,i)+0.5d0*dxi
- ymedi=c(2,i)+0.5d0*dyi
- zmedi=c(3,i)+0.5d0*dzi
- num_conti=0
- call eelecij(i,i+2,ees,evdw1,eel_loc)
- if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
- num_cont_hb(i)=num_conti
- enddo
- do i=iturn4_start,iturn4_end
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 &
- .or. itype(i+3).eq.ntyp1 &
- .or. itype(i+4).eq.ntyp1) cycle
- dxi=dc(1,i)
- dyi=dc(2,i)
- dzi=dc(3,i)
- dx_normi=dc_norm(1,i)
- dy_normi=dc_norm(2,i)
- dz_normi=dc_norm(3,i)
- xmedi=c(1,i)+0.5d0*dxi
- ymedi=c(2,i)+0.5d0*dyi
- zmedi=c(3,i)+0.5d0*dzi
- num_conti=num_cont_hb(i)
- call eelecij(i,i+3,ees,evdw1,eel_loc)
- if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) &
- call eturn4(i,eello_turn4)
- num_cont_hb(i)=num_conti
- enddo ! i
-!
-! Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
-!
- do i=iatel_s,iatel_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
- dxi=dc(1,i)
- dyi=dc(2,i)
- dzi=dc(3,i)
- dx_normi=dc_norm(1,i)
- dy_normi=dc_norm(2,i)
- dz_normi=dc_norm(3,i)
- xmedi=c(1,i)+0.5d0*dxi
- ymedi=c(2,i)+0.5d0*dyi
- zmedi=c(3,i)+0.5d0*dzi
-! write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
- num_conti=num_cont_hb(i)
- do j=ielstart(i),ielend(i)
-! write (iout,*) i,j,itype(i),itype(j)
- if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1) cycle
- call eelecij(i,j,ees,evdw1,eel_loc)
- enddo ! j
- num_cont_hb(i)=num_conti
- enddo ! i
-! write (iout,*) "Number of loop steps in EELEC:",ind
-!d do i=1,nres
-!d write (iout,'(i3,3f10.5,5x,3f10.5)')
-!d & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
-!d enddo
-! 12/7/99 Adam eello_turn3 will be considered as a separate energy term
-!cc eel_loc=eel_loc+eello_turn3
-!d print *,"Processor",fg_rank," t_eelecij",t_eelecij
- return
- end subroutine eelec
-!-----------------------------------------------------------------------------
- subroutine eelecij(i,j,ees,evdw1,eel_loc)
-
- use comm_locel
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-#ifdef MPI
- include "mpif.h"
-#endif
-! include 'COMMON.CONTROL'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VECTORS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.TIME1'
- real(kind=8),dimension(3) :: ggg,gggp,gggm,erij,dcosb,dcosg
- real(kind=8),dimension(3,3) :: erder,uryg,urzg,vryg,vrzg
- real(kind=8),dimension(2,2) :: acipa !el,a_temp
-!el real(kind=8),dimension(3,4) :: agg,aggi,aggi1,aggj,aggj1
- real(kind=8),dimension(4) :: muij
-!el integer :: num_conti,j1,j2
-!el real(kind=8) :: a22,a23,a32,a33,dxi,dyi,dzi,dx_normi,dy_normi,&
-!el dz_normi,xmedi,ymedi,zmedi
-
-!el common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,&
-!el dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,&
-!el num_conti,j1,j2
-
-! 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
-#ifdef MOMENT
- real(kind=8) :: scal_el=1.0d0
-#else
- real(kind=8) :: scal_el=0.5d0
-#endif
-! 12/13/98
-! 13-go grudnia roku pamietnego...
- real(kind=8),dimension(3,3) :: unmat=reshape((/1.0d0,0.0d0,0.0d0,&
- 0.0d0,1.0d0,0.0d0,&
- 0.0d0,0.0d0,1.0d0/),shape(unmat))
-! integer :: maxconts=nres/4
-!el local variables
- integer :: k,i,j,iteli,itelj,kkk,l,kkll,m
- real(kind=8) :: ael6i,rrmij,rmij,r0ij,fcont,fprimcont,ees0tmp
- real(kind=8) :: ees,evdw1,eel_loc,aaa,bbb,ael3i
- real(kind=8) :: dxj,dyj,dzj,dx_normj,dy_normj,dz_normj,xj,yj,zj,&
- rij,r3ij,r6ij,cosa,cosb,cosg,fac,ev1,ev2,fac3,fac4,&
- evdwij,el1,el2,eesij,ees0ij,facvdw,facel,fac1,ecosa,&
- ecosb,ecosg,ury,urz,vry,vrz,facr,a22der,a23der,a32der,&
- a33der,eel_loc_ij,cosa4,wij,cosbg1,cosbg2,ees0pij,&
- ees0pij1,ees0mij,ees0mij1,fac3p,ees0mijp,ees0pijp,&
- ecosa1,ecosb1,ecosg1,ecosa2,ecosb2,ecosg2,ecosap,ecosbp,&
- ecosgp,ecosam,ecosbm,ecosgm,ghalf
-! maxconts=nres/4
-! allocate(a_chuj(2,2,maxconts,nres)) !(2,2,maxconts,maxres)
-! allocate(a_chuj_der(2,2,3,5,maxconts,nres)) !(2,2,3,5,maxconts,maxres)
-
-! time00=MPI_Wtime()
-!d write (iout,*) "eelecij",i,j
-! ind=ind+1
- iteli=itel(i)
- itelj=itel(j)
- if (j.eq.i+2 .and. itelj.eq.2) iteli=2
- aaa=app(iteli,itelj)
- bbb=bpp(iteli,itelj)
- ael6i=ael6(iteli,itelj)
- ael3i=ael3(iteli,itelj)
- dxj=dc(1,j)
- dyj=dc(2,j)
- dzj=dc(3,j)
- dx_normj=dc_norm(1,j)
- dy_normj=dc_norm(2,j)
- dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
- rij=xj*xj+yj*yj+zj*zj
- rrmij=1.0D0/rij
- rij=dsqrt(rij)
- rmij=1.0D0/rij
- r3ij=rrmij*rmij
- r6ij=r3ij*r3ij
- cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
- cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
- cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
- fac=cosa-3.0D0*cosb*cosg
- ev1=aaa*r6ij*r6ij
-! 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
- if (j.eq.i+2) ev1=scal_el*ev1
- ev2=bbb*r6ij
- fac3=ael6i*r6ij
- fac4=ael3i*r3ij
- evdwij=ev1+ev2
- el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
- el2=fac4*fac
- eesij=el1+el2
-! 12/26/95 - for the evaluation of multi-body H-bonding interactions
- ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
- ees=ees+eesij
- evdw1=evdw1+evdwij
-!d write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
-!d & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
-!d & 1.0D0/dsqrt(rrmij),evdwij,eesij,
-!d & xmedi,ymedi,zmedi,xj,yj,zj
-
- if (energy_dec) then
-! write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') &
-! 'evdw1',i,j,evdwij,&
-! iteli,itelj,aaa,evdw1
- write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
- write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
- endif
-!
-! Calculate contributions to the Cartesian gradient.
-!
-#ifdef SPLITELE
- facvdw=-6*rrmij*(ev1+evdwij)
- facel=-3*rrmij*(el1+eesij)
- fac1=fac
- erij(1)=xj*rmij
- erij(2)=yj*rmij
- erij(3)=zj*rmij
-!
-! Radial derivatives. First process both termini of the fragment (i,j)
-!
- ggg(1)=facel*xj
- ggg(2)=facel*yj
- ggg(3)=facel*zj
-! do k=1,3
-! ghalf=0.5D0*ggg(k)
-! gelc(k,i)=gelc(k,i)+ghalf
-! gelc(k,j)=gelc(k,j)+ghalf
-! enddo
-! 9/28/08 AL Gradient compotents will be summed only at the end
- do k=1,3
- gelc_long(k,j)=gelc_long(k,j)+ggg(k)
- gelc_long(k,i)=gelc_long(k,i)-ggg(k)
- enddo
-!
-! Loop over residues i+1 thru j-1.
-!
-!grad do k=i+1,j-1
-!grad do l=1,3
-!grad gelc(l,k)=gelc(l,k)+ggg(l)
-!grad enddo
-!grad enddo
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
-! do k=1,3
-! ghalf=0.5D0*ggg(k)
-! gvdwpp(k,i)=gvdwpp(k,i)+ghalf
-! gvdwpp(k,j)=gvdwpp(k,j)+ghalf
-! enddo
-! 9/28/08 AL Gradient compotents will be summed only at the end
- do k=1,3
- gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
- gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
- enddo
-!
-! Loop over residues i+1 thru j-1.
-!
-!grad do k=i+1,j-1
-!grad do l=1,3
-!grad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
-!grad enddo
-!grad enddo
-#else
- facvdw=ev1+evdwij
- facel=el1+eesij
- fac1=fac
- fac=-3*rrmij*(facvdw+facvdw+facel)
- erij(1)=xj*rmij
- erij(2)=yj*rmij
- erij(3)=zj*rmij
-!
-! Radial derivatives. First process both termini of the fragment (i,j)
-!
- ggg(1)=fac*xj
- ggg(2)=fac*yj
- ggg(3)=fac*zj
-! do k=1,3
-! ghalf=0.5D0*ggg(k)
-! gelc(k,i)=gelc(k,i)+ghalf
-! gelc(k,j)=gelc(k,j)+ghalf
-! enddo
-! 9/28/08 AL Gradient compotents will be summed only at the end
- do k=1,3
- gelc_long(k,j)=gelc(k,j)+ggg(k)
- gelc_long(k,i)=gelc(k,i)-ggg(k)
- enddo
-!
-! Loop over residues i+1 thru j-1.
-!
-!grad do k=i+1,j-1
-!grad do l=1,3
-!grad gelc(l,k)=gelc(l,k)+ggg(l)
-!grad enddo
-!grad enddo
-! 9/28/08 AL Gradient compotents will be summed only at the end
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
- do k=1,3
- gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
- gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
- enddo
-#endif
-!
-! Angular part
-!
- ecosa=2.0D0*fac3*fac1+fac4
- fac4=-3.0D0*fac4
- fac3=-6.0D0*fac3
- ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
- ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
- do k=1,3
- dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
- dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
- enddo
-!d print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
-!d & (dcosg(k),k=1,3)
- do k=1,3
- ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
- enddo
-! do k=1,3
-! ghalf=0.5D0*ggg(k)
-! gelc(k,i)=gelc(k,i)+ghalf
-! & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
-! & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
-! gelc(k,j)=gelc(k,j)+ghalf
-! & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
-! & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
-! enddo
-!grad do k=i+1,j-1
-!grad do l=1,3
-!grad gelc(l,k)=gelc(l,k)+ggg(l)
-!grad enddo
-!grad enddo
- do k=1,3
- gelc(k,i)=gelc(k,i) &
- +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
- + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
- gelc(k,j)=gelc(k,j) &
- +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
- + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
- gelc_long(k,j)=gelc_long(k,j)+ggg(k)
- gelc_long(k,i)=gelc_long(k,i)-ggg(k)
- enddo
- IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 &
- .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 &
- .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
-!
-! 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
-! energy of a peptide unit is assumed in the form of a second-order
-! Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
-! Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
-! are computed for EVERY pair of non-contiguous peptide groups.
-!
- if (j.lt.nres-1) then
- j1=j+1
- j2=j-1
- else
- j1=j-1
- j2=j-2
- endif
- kkk=0
- do k=1,2
- do l=1,2
- kkk=kkk+1
- muij(kkk)=mu(k,i)*mu(l,j)
- enddo
- enddo
-!d write (iout,*) 'EELEC: i',i,' j',j
-!d write (iout,*) 'j',j,' j1',j1,' j2',j2
-!d write(iout,*) 'muij',muij
- ury=scalar(uy(1,i),erij)
- urz=scalar(uz(1,i),erij)
- vry=scalar(uy(1,j),erij)
- vrz=scalar(uz(1,j),erij)
- a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
- a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
- a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
- a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
- fac=dsqrt(-ael6i)*r3ij
- a22=a22*fac
- a23=a23*fac
- a32=a32*fac
- a33=a33*fac
-!d write (iout,'(4i5,4f10.5)')
-!d & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
-!d write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
-!d write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
-!d & uy(:,j),uz(:,j)
-!d write (iout,'(4f10.5)')
-!d & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
-!d & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
-!d write (iout,'(4f10.5)') ury,urz,vry,vrz
-!d write (iout,'(9f10.5/)')
-!d & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
-! Derivatives of the elements of A in virtual-bond vectors
- call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
- do k=1,3
- uryg(k,1)=scalar(erder(1,k),uy(1,i))
- uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
- uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
- urzg(k,1)=scalar(erder(1,k),uz(1,i))
- urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
- urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
- vryg(k,1)=scalar(erder(1,k),uy(1,j))
- vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
- vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
- vrzg(k,1)=scalar(erder(1,k),uz(1,j))
- vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
- vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
- enddo
-! Compute radial contributions to the gradient
- facr=-3.0d0*rrmij
- a22der=a22*facr
- a23der=a23*facr
- a32der=a32*facr
- a33der=a33*facr
- agg(1,1)=a22der*xj
- agg(2,1)=a22der*yj
- agg(3,1)=a22der*zj
- agg(1,2)=a23der*xj
- agg(2,2)=a23der*yj
- agg(3,2)=a23der*zj
- agg(1,3)=a32der*xj
- agg(2,3)=a32der*yj
- agg(3,3)=a32der*zj
- agg(1,4)=a33der*xj
- agg(2,4)=a33der*yj
- agg(3,4)=a33der*zj
-! Add the contributions coming from er
- fac3=-3.0d0*fac
- do k=1,3
- agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
- agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
- agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
- agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
- enddo
- do k=1,3
-! Derivatives in DC(i)
-!grad ghalf1=0.5d0*agg(k,1)
-!grad ghalf2=0.5d0*agg(k,2)
-!grad ghalf3=0.5d0*agg(k,3)
-!grad ghalf4=0.5d0*agg(k,4)
- aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j)) &
- -3.0d0*uryg(k,2)*vry)!+ghalf1
- aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j)) &
- -3.0d0*uryg(k,2)*vrz)!+ghalf2
- aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j)) &
- -3.0d0*urzg(k,2)*vry)!+ghalf3
- aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j)) &
- -3.0d0*urzg(k,2)*vrz)!+ghalf4
-! Derivatives in DC(i+1)
- aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j)) &
- -3.0d0*uryg(k,3)*vry)!+agg(k,1)
- aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j)) &
- -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
- aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j)) &
- -3.0d0*urzg(k,3)*vry)!+agg(k,3)
- aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j)) &
- -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
-! Derivatives in DC(j)
- aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i)) &
- -3.0d0*vryg(k,2)*ury)!+ghalf1
- aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i)) &
- -3.0d0*vrzg(k,2)*ury)!+ghalf2
- aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i)) &
- -3.0d0*vryg(k,2)*urz)!+ghalf3
- aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i)) &
- -3.0d0*vrzg(k,2)*urz)!+ghalf4
-! Derivatives in DC(j+1) or DC(nres-1)
- aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i)) &
- -3.0d0*vryg(k,3)*ury)
- aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i)) &
- -3.0d0*vrzg(k,3)*ury)
- aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i)) &
- -3.0d0*vryg(k,3)*urz)
- aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i)) &
- -3.0d0*vrzg(k,3)*urz)
-!grad if (j.eq.nres-1 .and. i.lt.j-2) then
-!grad do l=1,4
-!grad aggj1(k,l)=aggj1(k,l)+agg(k,l)
-!grad enddo
-!grad endif
- enddo
- acipa(1,1)=a22
- acipa(1,2)=a23
- acipa(2,1)=a32
- acipa(2,2)=a33
- a22=-a22
- a23=-a23
- do l=1,2
- do k=1,3
- agg(k,l)=-agg(k,l)
- aggi(k,l)=-aggi(k,l)
- aggi1(k,l)=-aggi1(k,l)
- aggj(k,l)=-aggj(k,l)
- aggj1(k,l)=-aggj1(k,l)
- enddo
- enddo
- if (j.lt.nres-1) then
- a22=-a22
- a32=-a32
- do l=1,3,2
- do k=1,3
- agg(k,l)=-agg(k,l)
- aggi(k,l)=-aggi(k,l)
- aggi1(k,l)=-aggi1(k,l)
- aggj(k,l)=-aggj(k,l)
- aggj1(k,l)=-aggj1(k,l)
- enddo
- enddo
- else
- a22=-a22
- a23=-a23
- a32=-a32
- a33=-a33
- do l=1,4
- do k=1,3
- agg(k,l)=-agg(k,l)
- aggi(k,l)=-aggi(k,l)
- aggi1(k,l)=-aggi1(k,l)
- aggj(k,l)=-aggj(k,l)
- aggj1(k,l)=-aggj1(k,l)
- enddo
- enddo
- endif
- ENDIF ! WCORR
- IF (wel_loc.gt.0.0d0) THEN
-! Contribution to the local-electrostatic energy coming from the i-j pair
- eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3) &
- +a33*muij(4)
-! write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
-
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
- 'eelloc',i,j,eel_loc_ij
-! if (energy_dec) write (iout,*) "a22",a22," a23",a23," a32",a32," a33",a33
-! if (energy_dec) write (iout,*) "muij",muij
-! write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3)
-
- eel_loc=eel_loc+eel_loc_ij
-! Partial derivatives in virtual-bond dihedral angles gamma
- if (i.gt.1) &
- gel_loc_loc(i-1)=gel_loc_loc(i-1)+ &
- a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j) &
- +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
- gel_loc_loc(j-1)=gel_loc_loc(j-1)+ &
- a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j) &
- +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
-! Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
- do l=1,3
- ggg(l)=agg(l,1)*muij(1)+ &
- agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
- gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
- gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
-!grad ghalf=0.5d0*ggg(l)
-!grad gel_loc(l,i)=gel_loc(l,i)+ghalf
-!grad gel_loc(l,j)=gel_loc(l,j)+ghalf
- enddo
-!grad do k=i+1,j2
-!grad do l=1,3
-!grad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
-!grad enddo
-!grad enddo
-! Remaining derivatives of eello
- do l=1,3
- gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+ &
- aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
- gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+ &
- aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
- gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+ &
- aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
- gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+ &
- aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
- enddo
- ENDIF
-! Change 12/26/95 to calculate four-body contributions to H-bonding energy
-! if (j.gt.i+1 .and. num_conti.le.maxconts) then
- if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0 &
- .and. num_conti.le.maxconts) then
-! write (iout,*) i,j," entered corr"
-!
-! Calculate the contact function. The ith column of the array JCONT will
-! contain the numbers of atoms that make contacts with the atom I (of numbers
-! greater than I). The arrays FACONT and GACONT will contain the values of
-! the contact function and its derivative.
-! r0ij=1.02D0*rpp(iteli,itelj)
-! r0ij=1.11D0*rpp(iteli,itelj)
- r0ij=2.20D0*rpp(iteli,itelj)
-! r0ij=1.55D0*rpp(iteli,itelj)
- call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
-!elwrite(iout,*) "num_conti",num_conti, "maxconts",maxconts
- if (fcont.gt.0.0D0) then
- num_conti=num_conti+1
- if (num_conti.gt.maxconts) then
-!el write (iout,*) "esrgresgdsrgdfsrgdswrgaresfgaerwgae"
-!el write (iout,*) "num_conti",num_conti, "maxconts",maxconts
- write (iout,*) 'WARNING - max. # of contacts exceeded;',&
- ' will skip next contacts for this conf.', num_conti
- else
- jcont_hb(num_conti,i)=j
-!d write (iout,*) "i",i," j",j," num_conti",num_conti,
-!d & " jcont_hb",jcont_hb(num_conti,i)
- IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. &
- wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
-! 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
-! terms.
- d_cont(num_conti,i)=rij
-!d write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
-! --- Electrostatic-interaction matrix ---
- a_chuj(1,1,num_conti,i)=a22
- a_chuj(1,2,num_conti,i)=a23
- a_chuj(2,1,num_conti,i)=a32
- a_chuj(2,2,num_conti,i)=a33
-! --- Gradient of rij
- do kkk=1,3
- grij_hb_cont(kkk,num_conti,i)=erij(kkk)
- enddo
- kkll=0
- do k=1,2
- do l=1,2
- kkll=kkll+1
- do m=1,3
- a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
- a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
- a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
- a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
- a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
- enddo
- enddo
- enddo
- ENDIF
- IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
-! Calculate contact energies
- cosa4=4.0D0*cosa
- wij=cosa-3.0D0*cosb*cosg
- cosbg1=cosb+cosg
- cosbg2=cosb-cosg
-! fac3=dsqrt(-ael6i)/r0ij**3
- fac3=dsqrt(-ael6i)*r3ij
-! ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
- ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
- if (ees0tmp.gt.0) then
- ees0pij=dsqrt(ees0tmp)
- else
- ees0pij=0
- endif
-! ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
- ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
- if (ees0tmp.gt.0) then
- ees0mij=dsqrt(ees0tmp)
- else
- ees0mij=0
- endif
-! ees0mij=0.0D0
- ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
- ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
-! Diagnostics. Comment out or remove after debugging!
-! ees0p(num_conti,i)=0.5D0*fac3*ees0pij
-! ees0m(num_conti,i)=0.5D0*fac3*ees0mij
-! ees0m(num_conti,i)=0.0D0
-! End diagnostics.
-! write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
-! & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
-! Angular derivatives of the contact function
- ees0pij1=fac3/ees0pij
- ees0mij1=fac3/ees0mij
- fac3p=-3.0D0*fac3*rrmij
- ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
- ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
-! ees0mij1=0.0D0
- ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
- ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
- ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
- ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
- ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
- ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
- ecosap=ecosa1+ecosa2
- ecosbp=ecosb1+ecosb2
- ecosgp=ecosg1+ecosg2
- ecosam=ecosa1-ecosa2
- ecosbm=ecosb1-ecosb2
- ecosgm=ecosg1-ecosg2
-! Diagnostics
-! ecosap=ecosa1
-! ecosbp=ecosb1
-! ecosgp=ecosg1
-! ecosam=0.0D0
-! ecosbm=0.0D0
-! ecosgm=0.0D0
-! End diagnostics
- facont_hb(num_conti,i)=fcont
- fprimcont=fprimcont/rij
-!d facont_hb(num_conti,i)=1.0D0
-! Following line is for diagnostics.
-!d fprimcont=0.0D0
- do k=1,3
- dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
- dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
- enddo
- do k=1,3
- gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
- gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
- enddo
- gggp(1)=gggp(1)+ees0pijp*xj
- gggp(2)=gggp(2)+ees0pijp*yj
- gggp(3)=gggp(3)+ees0pijp*zj
- gggm(1)=gggm(1)+ees0mijp*xj
- gggm(2)=gggm(2)+ees0mijp*yj
- gggm(3)=gggm(3)+ees0mijp*zj
-! Derivatives due to the contact function
- gacont_hbr(1,num_conti,i)=fprimcont*xj
- gacont_hbr(2,num_conti,i)=fprimcont*yj
- gacont_hbr(3,num_conti,i)=fprimcont*zj
- do k=1,3
-!
-! 10/24/08 cgrad and ! comments indicate the parts of the code removed
-! following the change of gradient-summation algorithm.
-!
-!grad ghalfp=0.5D0*gggp(k)
-!grad ghalfm=0.5D0*gggm(k)
- gacontp_hb1(k,num_conti,i)= & !ghalfp+
- (ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
- + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
- gacontp_hb2(k,num_conti,i)= & !ghalfp+
- (ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
- + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
- gacontp_hb3(k,num_conti,i)=gggp(k)
- gacontm_hb1(k,num_conti,i)= & !ghalfm+
- (ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
- + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
- gacontm_hb2(k,num_conti,i)= & !ghalfm+
- (ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
- + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
- gacontm_hb3(k,num_conti,i)=gggm(k)
- enddo
-! Diagnostics. Comment out or remove after debugging!
-!diag do k=1,3
-!diag gacontp_hb1(k,num_conti,i)=0.0D0
-!diag gacontp_hb2(k,num_conti,i)=0.0D0
-!diag gacontp_hb3(k,num_conti,i)=0.0D0
-!diag gacontm_hb1(k,num_conti,i)=0.0D0
-!diag gacontm_hb2(k,num_conti,i)=0.0D0
-!diag gacontm_hb3(k,num_conti,i)=0.0D0
-!diag enddo
- ENDIF ! wcorr
- endif ! num_conti.le.maxconts
- endif ! fcont.gt.0
- endif ! j.gt.i+1
- if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
- do k=1,4
- do l=1,3
- ghalf=0.5d0*agg(l,k)
- aggi(l,k)=aggi(l,k)+ghalf
- aggi1(l,k)=aggi1(l,k)+agg(l,k)
- aggj(l,k)=aggj(l,k)+ghalf
- enddo
- enddo
- if (j.eq.nres-1 .and. i.lt.j-2) then
- do k=1,4
- do l=1,3
- aggj1(l,k)=aggj1(l,k)+agg(l,k)
- enddo
- enddo
- endif
- endif
-! t_eelecij=t_eelecij+MPI_Wtime()-time00
- return
- end subroutine eelecij
-!-----------------------------------------------------------------------------
- subroutine eturn3(i,eello_turn3)
-! Third- and fourth-order contributions from turns
-
- use comm_locel
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VECTORS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.CONTROL'
- real(kind=8),dimension(3) :: ggg
- real(kind=8),dimension(2,2) :: auxmat,auxmat1,auxmat2,pizda,&
- e1t,e2t,e3t,e1tder,e2tder,e3tder,e1a,ae3,ae3e2
- real(kind=8),dimension(2) :: auxvec,auxvec1
-!el real(kind=8),dimension(3,4) :: agg,aggi,aggi1,aggj,aggj1
- real(kind=8),dimension(2,2) :: auxmat3 !el, a_temp
-!el integer :: num_conti,j1,j2
-!el real(kind=8) :: a22,a23,a32,a33,dxi,dyi,dzi,dx_normi,dy_normi,&
-!el dz_normi,xmedi,ymedi,zmedi
-
-!el common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,&
-!el dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,&
-!el num_conti,j1,j2
-!el local variables
- integer :: i,j,l
- real(kind=8) :: eello_turn3
-
- j=i+2
-! write (iout,*) "eturn3",i,j,j1,j2
- a_temp(1,1)=a22
- a_temp(1,2)=a23
- a_temp(2,1)=a32
- a_temp(2,2)=a33
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-!
-! Third-order contributions
-!
-! (i+2)o----(i+3)
-! | |
-! | |
-! (i+1)o----i
-!
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-!d call checkint_turn3(i,a_temp,eello_turn3_num)
- call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
- call transpose2(auxmat(1,1),auxmat1(1,1))
- call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
- eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
- 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2))
-!d write (2,*) 'i,',i,' j',j,'eello_turn3',
-!d & 0.5d0*(pizda(1,1)+pizda(2,2)),
-!d & ' eello_turn3_num',4*eello_turn3_num
-! Derivatives in gamma(i)
- call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
- call transpose2(auxmat2(1,1),auxmat3(1,1))
- call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
- gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
-! Derivatives in gamma(i+1)
- call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
- call transpose2(auxmat2(1,1),auxmat3(1,1))
- call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
- gel_loc_turn3(i+1)=gel_loc_turn3(i+1) &
- +0.5d0*(pizda(1,1)+pizda(2,2))
-! Cartesian derivatives
- do l=1,3
-! ghalf1=0.5d0*agg(l,1)
-! ghalf2=0.5d0*agg(l,2)
-! ghalf3=0.5d0*agg(l,3)
-! ghalf4=0.5d0*agg(l,4)
- a_temp(1,1)=aggi(l,1)!+ghalf1
- a_temp(1,2)=aggi(l,2)!+ghalf2
- a_temp(2,1)=aggi(l,3)!+ghalf3
- a_temp(2,2)=aggi(l,4)!+ghalf4
- call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
- gcorr3_turn(l,i)=gcorr3_turn(l,i) &
- +0.5d0*(pizda(1,1)+pizda(2,2))
- a_temp(1,1)=aggi1(l,1)!+agg(l,1)
- a_temp(1,2)=aggi1(l,2)!+agg(l,2)
- a_temp(2,1)=aggi1(l,3)!+agg(l,3)
- a_temp(2,2)=aggi1(l,4)!+agg(l,4)
- call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
- gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1) &
- +0.5d0*(pizda(1,1)+pizda(2,2))
- a_temp(1,1)=aggj(l,1)!+ghalf1
- a_temp(1,2)=aggj(l,2)!+ghalf2
- a_temp(2,1)=aggj(l,3)!+ghalf3
- a_temp(2,2)=aggj(l,4)!+ghalf4
- call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
- gcorr3_turn(l,j)=gcorr3_turn(l,j) &
- +0.5d0*(pizda(1,1)+pizda(2,2))
- a_temp(1,1)=aggj1(l,1)
- a_temp(1,2)=aggj1(l,2)
- a_temp(2,1)=aggj1(l,3)
- a_temp(2,2)=aggj1(l,4)
- call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
- gcorr3_turn(l,j1)=gcorr3_turn(l,j1) &
- +0.5d0*(pizda(1,1)+pizda(2,2))
- enddo
- return
- end subroutine eturn3
-!-----------------------------------------------------------------------------
- subroutine eturn4(i,eello_turn4)
-! Third- and fourth-order contributions from turns
-
- use comm_locel
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VECTORS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.CONTROL'
- real(kind=8),dimension(3) :: ggg
- real(kind=8),dimension(2,2) :: auxmat,auxmat1,auxmat2,pizda,&
- e1t,e2t,e3t,e1tder,e2tder,e3tder,e1a,ae3,ae3e2
- real(kind=8),dimension(2) :: auxvec,auxvec1
-!el real(kind=8),dimension(3,4) :: agg,aggi,aggi1,aggj,aggj1
- real(kind=8),dimension(2,2) :: auxmat3 !el a_temp
-!el real(kind=8) :: a22,a23,a32,a33,dxi,dyi,dzi,dx_normi,dy_normi,&
-!el dz_normi,xmedi,ymedi,zmedi
-!el integer :: num_conti,j1,j2
-!el common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,&
-!el dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,&
-!el num_conti,j1,j2
-!el local variables
- integer :: i,j,iti1,iti2,iti3,l
- real(kind=8) :: eello_turn4,s1,s2,s3
-
- j=i+3
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-!
-! Fourth-order contributions
-!
-! (i+3)o----(i+4)
-! / |
-! (i+2)o |
-! \ |
-! (i+1)o----i
-!
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-!d call checkint_turn4(i,a_temp,eello_turn4_num)
-! write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
- a_temp(1,1)=a22
- a_temp(1,2)=a23
- a_temp(2,1)=a32
- a_temp(2,2)=a33
- iti1=itortyp(itype(i+1))
- iti2=itortyp(itype(i+2))
- iti3=itortyp(itype(i+3))
-! write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
- call transpose2(EUg(1,1,i+1),e1t(1,1))
- call transpose2(Eug(1,1,i+2),e2t(1,1))
- call transpose2(Eug(1,1,i+3),e3t(1,1))
- call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
- call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
- s1=scalar2(b1(1,iti2),auxvec(1))
- call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
- call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
- s2=scalar2(b1(1,iti1),auxvec(1))
- call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
- call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
- s3=0.5d0*(pizda(1,1)+pizda(2,2))
- eello_turn4=eello_turn4-(s1+s2+s3)
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
- 'eturn4',i,j,-(s1+s2+s3)
-!d write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
-!d & ' eello_turn4_num',8*eello_turn4_num
-! Derivatives in gamma(i)
- call transpose2(EUgder(1,1,i+1),e1tder(1,1))
- call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
- call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
- s1=scalar2(b1(1,iti2),auxvec(1))
- call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
- s3=0.5d0*(pizda(1,1)+pizda(2,2))
- gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
-! Derivatives in gamma(i+1)
- call transpose2(EUgder(1,1,i+2),e2tder(1,1))
- call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
- s2=scalar2(b1(1,iti1),auxvec(1))
- call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
- call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
- s3=0.5d0*(pizda(1,1)+pizda(2,2))
- gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
-! Derivatives in gamma(i+2)
- call transpose2(EUgder(1,1,i+3),e3tder(1,1))
- call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
- s1=scalar2(b1(1,iti2),auxvec(1))
- call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
- call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
- s2=scalar2(b1(1,iti1),auxvec(1))
- call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
- call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
- s3=0.5d0*(pizda(1,1)+pizda(2,2))
- gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
-! Cartesian derivatives
-! Derivatives of this turn contributions in DC(i+2)
- if (j.lt.nres-1) then
- do l=1,3
- a_temp(1,1)=agg(l,1)
- a_temp(1,2)=agg(l,2)
- a_temp(2,1)=agg(l,3)
- a_temp(2,2)=agg(l,4)
- call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
- call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
- s1=scalar2(b1(1,iti2),auxvec(1))
- call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
- call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
- s2=scalar2(b1(1,iti1),auxvec(1))
- call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
- call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
- s3=0.5d0*(pizda(1,1)+pizda(2,2))
- ggg(l)=-(s1+s2+s3)
- gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
- enddo
- endif
-! Remaining derivatives of this turn contribution
- do l=1,3
- a_temp(1,1)=aggi(l,1)
- a_temp(1,2)=aggi(l,2)
- a_temp(2,1)=aggi(l,3)
- a_temp(2,2)=aggi(l,4)
- call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
- call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
- s1=scalar2(b1(1,iti2),auxvec(1))
- call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
- call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
- s2=scalar2(b1(1,iti1),auxvec(1))
- call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
- call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
- s3=0.5d0*(pizda(1,1)+pizda(2,2))
- gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
- a_temp(1,1)=aggi1(l,1)
- a_temp(1,2)=aggi1(l,2)
- a_temp(2,1)=aggi1(l,3)
- a_temp(2,2)=aggi1(l,4)
- call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
- call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
- s1=scalar2(b1(1,iti2),auxvec(1))
- call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
- call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
- s2=scalar2(b1(1,iti1),auxvec(1))
- call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
- call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
- s3=0.5d0*(pizda(1,1)+pizda(2,2))
- gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
- a_temp(1,1)=aggj(l,1)
- a_temp(1,2)=aggj(l,2)
- a_temp(2,1)=aggj(l,3)
- a_temp(2,2)=aggj(l,4)
- call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
- call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
- s1=scalar2(b1(1,iti2),auxvec(1))
- call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
- call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
- s2=scalar2(b1(1,iti1),auxvec(1))
- call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
- call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
- s3=0.5d0*(pizda(1,1)+pizda(2,2))
- gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
- a_temp(1,1)=aggj1(l,1)
- a_temp(1,2)=aggj1(l,2)
- a_temp(2,1)=aggj1(l,3)
- a_temp(2,2)=aggj1(l,4)
- call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
- call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
- s1=scalar2(b1(1,iti2),auxvec(1))
- call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
- call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
- s2=scalar2(b1(1,iti1),auxvec(1))
- call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
- call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
- s3=0.5d0*(pizda(1,1)+pizda(2,2))
-! write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
- gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
- enddo
- return
- end subroutine eturn4
-!-----------------------------------------------------------------------------
- subroutine unormderiv(u,ugrad,unorm,ungrad)
-! This subroutine computes the derivatives of a normalized vector u, given
-! the derivatives computed without normalization conditions, ugrad. Returns
-! ungrad.
-! implicit none
- real(kind=8),dimension(3) :: u,vec
- real(kind=8),dimension(3,3) ::ugrad,ungrad
- real(kind=8) :: unorm !,scalar
- integer :: i,j
-! write (2,*) 'ugrad',ugrad
-! write (2,*) 'u',u
- do i=1,3
- vec(i)=scalar(ugrad(1,i),u(1))
- enddo
-! write (2,*) 'vec',vec
- do i=1,3
- do j=1,3
- ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
- enddo
- enddo
-! write (2,*) 'ungrad',ungrad
- return
- end subroutine unormderiv
-!-----------------------------------------------------------------------------
- subroutine escp_soft_sphere(evdw2,evdw2_14)
-!
-! This subroutine calculates the excluded-volume interaction energy between
-! peptide-group centers and side chains and its gradient in virtual-bond and
-! side-chain vectors.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.FFIELD'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CONTROL'
- real(kind=8),dimension(3) :: ggg
-!el local variables
- integer :: i,iint,j,k,iteli,itypj
- real(kind=8) :: evdw2,evdw2_14,r0_scp,xi,yi,zi,xj,yj,zj,&
- fac,rij,r0ij,r0ijsq,evdwij,e1,e2
-
- evdw2=0.0D0
- evdw2_14=0.0d0
- r0_scp=4.5d0
-!d print '(a)','Enter ESCP'
-!d write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
- do i=iatscp_s,iatscp_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
- iteli=itel(i)
- xi=0.5D0*(c(1,i)+c(1,i+1))
- yi=0.5D0*(c(2,i)+c(2,i+1))
- zi=0.5D0*(c(3,i)+c(3,i+1))
-
- do iint=1,nscp_gr(i)
-
- do j=iscpstart(i,iint),iscpend(i,iint)
- if (itype(j).eq.ntyp1) cycle
- itypj=iabs(itype(j))
-! Uncomment following three lines for SC-p interactions
-! xj=c(1,nres+j)-xi
-! yj=c(2,nres+j)-yi
-! zj=c(3,nres+j)-zi
-! Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
- rij=xj*xj+yj*yj+zj*zj
- r0ij=r0_scp
- r0ijsq=r0ij*r0ij
- if (rij.lt.r0ijsq) then
- evdwij=0.25d0*(rij-r0ijsq)**2
- fac=rij-r0ijsq
- else
- evdwij=0.0d0
- fac=0.0d0
- endif
- evdw2=evdw2+evdwij
-!
-! Calculate contributions to the gradient in the virtual-bond and SC vectors.
-!
- ggg(1)=xj*fac
- ggg(2)=yj*fac
- ggg(3)=zj*fac
-!grad if (j.lt.i) then
-!d write (iout,*) 'j<i'
-! Uncomment following three lines for SC-p interactions
-! do k=1,3
-! gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
-! enddo
-!grad else
-!d write (iout,*) 'j>i'
-!grad do k=1,3
-!grad ggg(k)=-ggg(k)
-! Uncomment following line for SC-p interactions
-! gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
-!grad enddo
-!grad endif
-!grad do k=1,3
-!grad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
-!grad enddo
-!grad kstart=min0(i+1,j)
-!grad kend=max0(i-1,j-1)
-!d write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
-!d write (iout,*) ggg(1),ggg(2),ggg(3)
-!grad do k=kstart,kend
-!grad do l=1,3
-!grad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
-!grad enddo
-!grad enddo
- do k=1,3
- gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
- gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
- enddo
- enddo
-
- enddo ! iint
- enddo ! i
- return
- end subroutine escp_soft_sphere
-!-----------------------------------------------------------------------------
- subroutine escp(evdw2,evdw2_14)
-!
-! This subroutine calculates the excluded-volume interaction energy between
-! peptide-group centers and side chains and its gradient in virtual-bond and
-! side-chain vectors.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.FFIELD'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CONTROL'
- real(kind=8),dimension(3) :: ggg
-!el local variables
- integer :: i,iint,j,k,iteli,itypj
- real(kind=8) :: evdw2,evdw2_14,xi,yi,zi,xj,yj,zj,rrij,fac,&
- e1,e2,evdwij
-
- evdw2=0.0D0
- evdw2_14=0.0d0
-!d print '(a)','Enter ESCP'
-!d write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
- do i=iatscp_s,iatscp_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
- iteli=itel(i)
- xi=0.5D0*(c(1,i)+c(1,i+1))
- yi=0.5D0*(c(2,i)+c(2,i+1))
- zi=0.5D0*(c(3,i)+c(3,i+1))
-
- do iint=1,nscp_gr(i)
-
- do j=iscpstart(i,iint),iscpend(i,iint)
- itypj=iabs(itype(j))
- if (itypj.eq.ntyp1) cycle
-! Uncomment following three lines for SC-p interactions
-! xj=c(1,nres+j)-xi
-! yj=c(2,nres+j)-yi
-! zj=c(3,nres+j)-zi
-! Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- fac=rrij**expon2
- e1=fac*fac*aad(itypj,iteli)
- e2=fac*bad(itypj,iteli)
- if (iabs(j-i) .le. 2) then
- e1=scal14*e1
- e2=scal14*e2
- evdw2_14=evdw2_14+e1+e2
- endif
- evdwij=e1+e2
- evdw2=evdw2+evdwij
-! if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)') &
-! 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),&
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
- 'evdw2',i,j,evdwij
-!
-! Calculate contributions to the gradient in the virtual-bond and SC vectors.
-!
- fac=-(evdwij+e1)*rrij
- ggg(1)=xj*fac
- ggg(2)=yj*fac
- ggg(3)=zj*fac
-!grad if (j.lt.i) then
-!d write (iout,*) 'j<i'
-! Uncomment following three lines for SC-p interactions
-! do k=1,3
-! gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
-! enddo
-!grad else
-!d write (iout,*) 'j>i'
-!grad do k=1,3
-!grad ggg(k)=-ggg(k)
-! Uncomment following line for SC-p interactions
-!cgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
-! gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
-!grad enddo
-!grad endif
-!grad do k=1,3
-!grad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
-!grad enddo
-!grad kstart=min0(i+1,j)
-!grad kend=max0(i-1,j-1)
-!d write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
-!d write (iout,*) ggg(1),ggg(2),ggg(3)
-!grad do k=kstart,kend
-!grad do l=1,3
-!grad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
-!grad enddo
-!grad enddo
- do k=1,3
- gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
- gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
- enddo
- enddo
-
- enddo ! iint
- enddo ! i
- do i=1,nct
- do j=1,3
- gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
- gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
- gradx_scp(j,i)=expon*gradx_scp(j,i)
- enddo
- enddo
-!******************************************************************************
-!
-! N O T E !!!
-!
-! To save time the factor EXPON has been extracted from ALL components
-! of GVDWC and GRADX. Remember to multiply them by this factor before further
-! use!
-!
-!******************************************************************************
- return
- end subroutine escp
-!-----------------------------------------------------------------------------
- subroutine edis(ehpb)
-!
-! Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.VAR'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
- real(kind=8),dimension(3) :: ggg
-!el local variables
- integer :: i,j,ii,jj,iii,jjj,k
- real(kind=8) :: fac,eij,rdis,ehpb,dd,waga
-
- ehpb=0.0D0
-!d write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
-!d write(iout,*)'link_start=',link_start,' link_end=',link_end
- if (link_end.eq.0) return
- do i=link_start,link_end
-! If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
-! CA-CA distance used in regularization of structure.
- ii=ihpb(i)
- jj=jhpb(i)
-! iii and jjj point to the residues for which the distance is assigned.
- if (ii.gt.nres) then
- iii=ii-nres
- jjj=jj-nres
- else
- iii=ii
- jjj=jj
- endif
-! write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
-! & dhpb(i),dhpb1(i),forcon(i)
-! 24/11/03 AL: SS bridges handled separately because of introducing a specific
-! distance and angle dependent SS bond potential.
-!mc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
-! 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
- if (.not.dyn_ss .and. i.le.nss) then
-! 15/02/13 CC dynamic SSbond - additional check
- if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. &
- iabs(itype(jjj)).eq.1) then
- call ssbond_ene(iii,jjj,eij)
- ehpb=ehpb+2*eij
-!d write (iout,*) "eij",eij
- endif
- else
-! Calculate the distance between the two points and its difference from the
-! target distance.
- dd=dist(ii,jj)
- rdis=dd-dhpb(i)
-! Get the force constant corresponding to this distance.
- waga=forcon(i)
-! Calculate the contribution to energy.
- ehpb=ehpb+waga*rdis*rdis
-!
-! Evaluate gradient.
-!
- fac=waga*rdis/dd
-!d print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
-!d & ' waga=',waga,' fac=',fac
- do j=1,3
- ggg(j)=fac*(c(j,jj)-c(j,ii))
- enddo
-!d print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
-! If this is a SC-SC distance, we need to calculate the contributions to the
-! Cartesian gradient in the SC vectors (ghpbx).
- if (iii.lt.ii) then
- do j=1,3
- ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
- ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
- enddo
- endif
-!grad do j=iii,jjj-1
-!grad do k=1,3
-!grad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
-!grad enddo
-!grad enddo
- do k=1,3
- ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
- ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
- enddo
- endif
- enddo
- ehpb=0.5D0*ehpb
- return
- end subroutine edis
-!-----------------------------------------------------------------------------
- subroutine ssbond_ene(i,j,eij)
-!
-! Calculate the distance and angle dependent SS-bond potential energy
-! using a free-energy function derived based on RHF/6-31G** ab initio
-! calculations of diethyl disulfide.
-!
-! A. Liwo and U. Kozlowska, 11/24/03
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.LOCAL'
-! include 'COMMON.INTERACT'
-! include 'COMMON.VAR'
-! include 'COMMON.IOUNITS'
- real(kind=8),dimension(3) :: erij,dcosom1,dcosom2,gg
-!el local variables
- integer :: i,j,itypi,itypj,k
- real(kind=8) :: eij,rij,rrij,xi,yi,zi,dxi,dyi,dzi,dsci_inv,&
- xj,yj,zj,dxj,dyj,dzj,om1,om2,om12,deltad,dscj_inv,&
- deltat1,deltat2,deltat12,ed,pom1,pom2,eom1,eom2,eom12,&
- cosphi,ggk
-
- itypi=iabs(itype(i))
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
-! dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(nres+i)
- itypj=iabs(itype(j))
-! dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(nres+j)
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij)
- erij(1)=xj*rij
- erij(2)=yj*rij
- erij(3)=zj*rij
- om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
- om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
- om12=dxi*dxj+dyi*dyj+dzi*dzj
- do k=1,3
- dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
- dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
- enddo
- rij=1.0d0/rij
- deltad=rij-d0cm
- deltat1=1.0d0-om1
- deltat2=1.0d0+om2
- deltat12=om2-om1+2.0d0
- cosphi=om12-om1*om2
- eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2) &
- +akct*deltad*deltat12 &
- +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi+ebr
-! write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
-! & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
-! & " deltat12",deltat12," eij",eij
- ed=2*akcm*deltad+akct*deltat12
- pom1=akct*deltad
- pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
- eom1=-2*akth*deltat1-pom1-om2*pom2
- eom2= 2*akth*deltat2+pom1-om1*pom2
- eom12=pom2
- do k=1,3
- ggk=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
- ghpbx(k,i)=ghpbx(k,i)-ggk &
- +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) &
- +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
- ghpbx(k,j)=ghpbx(k,j)+ggk &
- +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) &
- +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
- ghpbc(k,i)=ghpbc(k,i)-ggk
- ghpbc(k,j)=ghpbc(k,j)+ggk
- enddo
-!
-! Calculate the components of the gradient in DC and X
-!
-!grad do k=i,j-1
-!grad do l=1,3
-!grad ghpbc(l,k)=ghpbc(l,k)+gg(l)
-!grad enddo
-!grad enddo
- return
- end subroutine ssbond_ene
-!-----------------------------------------------------------------------------
- subroutine ebond(estr)
-!
-! Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.LOCAL'
-! include 'COMMON.GEO'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.VAR'
-! include 'COMMON.CHAIN'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
-! include 'COMMON.FFIELD'
-! include 'COMMON.CONTROL'
-! include 'COMMON.SETUP'
- real(kind=8),dimension(3) :: u,ud
-!el local variables
- integer :: i,j,iti,nbi,k
- real(kind=8) :: estr,estr1,diff,uprod,usum,usumsqder,&
- uprod1,uprod2
-
- estr=0.0d0
- estr1=0.0d0
-! if (.not.allocated(gradb)) allocate(gradb(3,nres)) !(3,maxres)
-! if (.not.allocated(gradbx)) allocate(gradbx(3,nres)) !(3,maxres)
-
- do i=ibondp_start,ibondp_end
- if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
- estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
- do j=1,3
- gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax) &
- *dc(j,i-1)/vbld(i)
- enddo
- if (energy_dec) write(iout,*) &
- "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
- else
- diff = vbld(i)-vbldp0
- if (energy_dec) write (iout,'(a7,i5,4f7.3)') &
- "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
- estr=estr+diff*diff
- do j=1,3
- gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
- enddo
-! write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
- endif
- enddo
- estr=0.5d0*AKP*estr+estr1
-!
-! 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
-!
- do i=ibond_start,ibond_end
- iti=iabs(itype(i))
- if (iti.ne.10 .and. iti.ne.ntyp1) then
- nbi=nbondterm(iti)
- if (nbi.eq.1) then
- diff=vbld(i+nres)-vbldsc0(1,iti)
- if (energy_dec) write (iout,*) &
- "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,&
- AKSC(1,iti),AKSC(1,iti)*diff*diff
- estr=estr+0.5d0*AKSC(1,iti)*diff*diff
- do j=1,3
- gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
- enddo
- else
- do j=1,nbi
- diff=vbld(i+nres)-vbldsc0(j,iti)
- ud(j)=aksc(j,iti)*diff
- u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
- enddo
- uprod=u(1)
- do j=2,nbi
- uprod=uprod*u(j)
- enddo
- usum=0.0d0
- usumsqder=0.0d0
- do j=1,nbi
- uprod1=1.0d0
- uprod2=1.0d0
- do k=1,nbi
- if (k.ne.j) then
- uprod1=uprod1*u(k)
- uprod2=uprod2*u(k)*u(k)
- endif
- enddo
- usum=usum+uprod1
- usumsqder=usumsqder+ud(j)*uprod2
- enddo
- estr=estr+uprod/usum
- do j=1,3
- gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
- enddo
- endif
- endif
- enddo
- return
- end subroutine ebond
-#ifdef CRYST_THETA
-!-----------------------------------------------------------------------------
- subroutine ebend(etheta)
-!
-! Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
-! angles gamma and its derivatives in consecutive thetas and gammas.
-!
- use comm_calcthet
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.LOCAL'
-! include 'COMMON.GEO'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.VAR'
-! include 'COMMON.CHAIN'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
-! include 'COMMON.FFIELD'
-! include 'COMMON.CONTROL'
-!el real(kind=8) :: term1,term2,termm,diffak,ratak,&
-!el ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,&
-!el delthe0,sig0inv,sigtc,sigsqtc,delthec
-!el integer :: it
-!el common /calcthet/ term1,term2,termm,diffak,ratak,&
-!el ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,&
-!el delthe0,sig0inv,sigtc,sigsqtc,delthec,it
-!el local variables
- integer :: i,k,ichir1,ichir2,itype1,ichir11,ichir12,itype2,&
- ichir21,ichir22
- real(kind=8) :: etheta,delta,ss,ssd,phii,phii1,thet_pred_mean,&
- athetk,bthetk,dthett,dthetg1,dthetg2,f0,fprim0,E_tc0,fprim_tc0,&
- f1,fprim1,E_tc1,ethetai,E_theta,E_tc
- real(kind=8),dimension(2) :: y,z
-
- delta=0.02d0*pi
-! time11=dexp(-2*time)
-! time12=1.0d0
- etheta=0.0D0
-! write (*,'(a,i2)') 'EBEND ICG=',icg
- do i=ithet_start,ithet_end
- if (itype(i-1).eq.ntyp1) cycle
-! Zero the energy function and its derivative at 0 or pi.
- call splinthet(theta(i),0.5d0*delta,ss,ssd)
- it=itype(i-1)
- ichir1=isign(1,itype(i-2))
- ichir2=isign(1,itype(i))
- if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
- if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
- if (itype(i-1).eq.10) then
- itype1=isign(10,itype(i-2))
- ichir11=isign(1,itype(i-2))
- ichir12=isign(1,itype(i-2))
- itype2=isign(10,itype(i))
- ichir21=isign(1,itype(i))
- ichir22=isign(1,itype(i))
- endif
-
- if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
-#ifdef OSF
- phii=phi(i)
- if (phii.ne.phii) phii=150.0
-#else
- phii=phi(i)
-#endif
- y(1)=dcos(phii)
- y(2)=dsin(phii)
- else
- y(1)=0.0D0
- y(2)=0.0D0
- endif
- if (i.lt.nres .and. itype(i).ne.ntyp1) then
-#ifdef OSF
- phii1=phi(i+1)
- if (phii1.ne.phii1) phii1=150.0
- phii1=pinorm(phii1)
- z(1)=cos(phii1)
-#else
- phii1=phi(i+1)
- z(1)=dcos(phii1)
-#endif
- z(2)=dsin(phii1)
- else
- z(1)=0.0D0
- z(2)=0.0D0
- endif
-! Calculate the "mean" value of theta from the part of the distribution
-! dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
-! In following comments this theta will be referred to as t_c.
- thet_pred_mean=0.0d0
- do k=1,2
- athetk=athet(k,it,ichir1,ichir2)
- bthetk=bthet(k,it,ichir1,ichir2)
- if (it.eq.10) then
- athetk=athet(k,itype1,ichir11,ichir12)
- bthetk=bthet(k,itype2,ichir21,ichir22)
- endif
- thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
- enddo
- dthett=thet_pred_mean*ssd
- thet_pred_mean=thet_pred_mean*ss+a0thet(it)
-! Derivatives of the "mean" values in gamma1 and gamma2.
- dthetg1=(-athet(1,it,ichir1,ichir2)*y(2) &
- +athet(2,it,ichir1,ichir2)*y(1))*ss
- dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2) &
- +bthet(2,it,ichir1,ichir2)*z(1))*ss
- if (it.eq.10) then
- dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2) &
- +athet(2,itype1,ichir11,ichir12)*y(1))*ss
- dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2) &
- +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
- endif
- if (theta(i).gt.pi-delta) then
- call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,&
- E_tc0)
- call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
- call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
- call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,&
- E_theta)
- call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,&
- E_tc)
- else if (theta(i).lt.delta) then
- call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
- call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
- call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,&
- E_theta)
- call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
- call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,&
- E_tc)
- else
- call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,&
- E_theta,E_tc)
- endif
- etheta=etheta+ethetai
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)') &
- 'ebend',i,ethetai
- if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
- if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
- gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
- enddo
-! Ufff.... We've done all this!!!
- return
- end subroutine ebend
-!-----------------------------------------------------------------------------
- subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,E_tc)
-
- use comm_calcthet
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.LOCAL'
-! include 'COMMON.IOUNITS'
-!el real(kind=8) :: term1,term2,termm,diffak,ratak,&
-!el ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,&
-!el delthe0,sig0inv,sigtc,sigsqtc,delthec
- integer :: i,j,k
- real(kind=8) :: thetai,thet_pred_mean,theta0i,ethetai,E_theta,E_tc
-!el integer :: it
-!el common /calcthet/ term1,term2,termm,diffak,ratak,&
-!el ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,&
-!el delthe0,sig0inv,sigtc,sigsqtc,delthec,it
-!el local variables
- real(kind=8) :: sig,fac,escloci0,escloci1,esclocbi0,dersc12,&
- esclocbi1,chuju,esclocbi,dersc02,dersc01,ss,ssd
-
-! Calculate the contributions to both Gaussian lobes.
-! 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
-! The "polynomial part" of the "standard deviation" of this part of
-! the distribution.
- sig=polthet(3,it)
- do j=2,0,-1
- sig=sig*thet_pred_mean+polthet(j,it)
- enddo
-! Derivative of the "interior part" of the "standard deviation of the"
-! gamma-dependent Gaussian lobe in t_c.
- sigtc=3*polthet(3,it)
- do j=2,1,-1
- sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
- enddo
- sigtc=sig*sigtc
-! Set the parameters of both Gaussian lobes of the distribution.
-! "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
- fac=sig*sig+sigc0(it)
- sigcsq=fac+fac
- sigc=1.0D0/sigcsq
-! Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
- sigsqtc=-4.0D0*sigcsq*sigtc
-! print *,i,sig,sigtc,sigsqtc
-! Following variable (sigtc) is d[sigma(t_c)]/dt_c
- sigtc=-sigtc/(fac*fac)
-! Following variable is sigma(t_c)**(-2)
- sigcsq=sigcsq*sigcsq
- sig0i=sig0(it)
- sig0inv=1.0D0/sig0i**2
- delthec=thetai-thet_pred_mean
- delthe0=thetai-theta0i
- term1=-0.5D0*sigcsq*delthec*delthec
- term2=-0.5D0*sig0inv*delthe0*delthe0
-! Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
-! NaNs in taking the logarithm. We extract the largest exponent which is added
-! to the energy (this being the log of the distribution) at the end of energy
-! term evaluation for this virtual-bond angle.
- if (term1.gt.term2) then
- termm=term1
- term2=dexp(term2-termm)
- term1=1.0d0
- else
- termm=term2
- term1=dexp(term1-termm)
- term2=1.0d0
- endif
-! The ratio between the gamma-independent and gamma-dependent lobes of
-! the distribution is a Gaussian function of thet_pred_mean too.
- diffak=gthet(2,it)-thet_pred_mean
- ratak=diffak/gthet(3,it)**2
- ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
-! Let's differentiate it in thet_pred_mean NOW.
- aktc=ak*ratak
-! Now put together the distribution terms to make complete distribution.
- termexp=term1+ak*term2
- termpre=sigc+ak*sig0i
-! Contribution of the bending energy from this theta is just the -log of
-! the sum of the contributions from the two lobes and the pre-exponential
-! factor. Simple enough, isn't it?
- ethetai=(-dlog(termexp)-termm+dlog(termpre))
-! NOW the derivatives!!!
-! 6/6/97 Take into account the deformation.
- E_theta=(delthec*sigcsq*term1 &
- +ak*delthe0*sig0inv*term2)/termexp
- E_tc=((sigtc+aktc*sig0i)/termpre &
- -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+ &
- aktc*term2)/termexp)
- return
- end subroutine theteng
-#else
-!-----------------------------------------------------------------------------
- subroutine ebend(etheta)
-!
-! Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
-! angles gamma and its derivatives in consecutive thetas and gammas.
-! ab initio-derived potentials from
-! Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.LOCAL'
-! include 'COMMON.GEO'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.VAR'
-! include 'COMMON.CHAIN'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
-! include 'COMMON.FFIELD'
-! include 'COMMON.CONTROL'
- real(kind=8),dimension(nntheterm) :: coskt,sinkt !mmaxtheterm
- real(kind=8),dimension(nsingle) :: cosph1,sinph1,cosph2,sinph2 !maxsingle
- real(kind=8),dimension(ndouble,ndouble) :: cosph1ph2,sinph1ph2 !maxdouble,maxdouble
- logical :: lprn=.false., lprn1=.false.
-!el local variables
- integer :: i,k,iblock,ityp1,ityp2,ityp3,l,m
- real(kind=8) :: dethetai,dephii,dephii1,theti2,phii,phii1,ethetai
- real(kind=8) :: aux,etheta,ccl,ssl,scl,csl
-
- etheta=0.0D0
- do i=ithet_start,ithet_end
- if (itype(i-1).eq.ntyp1) cycle
- if (itype(i-2).eq.ntyp1.or.itype(i).eq.ntyp1) cycle
- if (iabs(itype(i+1)).eq.20) iblock=2
- if (iabs(itype(i+1)).ne.20) iblock=1
- dethetai=0.0d0
- dephii=0.0d0
- dephii1=0.0d0
- theti2=0.5d0*theta(i)
- ityp2=ithetyp((itype(i-1)))
- do k=1,nntheterm
- coskt(k)=dcos(k*theti2)
- sinkt(k)=dsin(k*theti2)
- enddo
- if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
-#ifdef OSF
- phii=phi(i)
- if (phii.ne.phii) phii=150.0
-#else
- phii=phi(i)
-#endif
- ityp1=ithetyp((itype(i-2)))
-! propagation of chirality for glycine type
- do k=1,nsingle
- cosph1(k)=dcos(k*phii)
- sinph1(k)=dsin(k*phii)
- enddo
- else
- phii=0.0d0
- ityp1=ithetyp(itype(i-2))
- do k=1,nsingle
- cosph1(k)=0.0d0
- sinph1(k)=0.0d0
- enddo
- endif
- if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
-#ifdef OSF
- phii1=phi(i+1)
- if (phii1.ne.phii1) phii1=150.0
- phii1=pinorm(phii1)
-#else
- phii1=phi(i+1)
-#endif
- ityp3=ithetyp((itype(i)))
- do k=1,nsingle
- cosph2(k)=dcos(k*phii1)
- sinph2(k)=dsin(k*phii1)
- enddo
- else
- phii1=0.0d0
- ityp3=ithetyp(itype(i))
- do k=1,nsingle
- cosph2(k)=0.0d0
- sinph2(k)=0.0d0
- enddo
- endif
- ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
- do k=1,ndouble
- do l=1,k-1
- ccl=cosph1(l)*cosph2(k-l)
- ssl=sinph1(l)*sinph2(k-l)
- scl=sinph1(l)*cosph2(k-l)
- csl=cosph1(l)*sinph2(k-l)
- cosph1ph2(l,k)=ccl-ssl
- cosph1ph2(k,l)=ccl+ssl
- sinph1ph2(l,k)=scl+csl
- sinph1ph2(k,l)=scl-csl
- enddo
- enddo
- if (lprn) then
- write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,&
- " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
- write (iout,*) "coskt and sinkt"
- do k=1,nntheterm
- write (iout,*) k,coskt(k),sinkt(k)
- enddo
- endif
- do k=1,ntheterm
- ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
- dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock) &
- *coskt(k)
- if (lprn) &
- write (iout,*) "k",k,&
- "aathet",aathet(k,ityp1,ityp2,ityp3,iblock),&
- " ethetai",ethetai
- enddo
- if (lprn) then
- write (iout,*) "cosph and sinph"
- do k=1,nsingle
- write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
- enddo
- write (iout,*) "cosph1ph2 and sinph2ph2"
- do k=2,ndouble
- do l=1,k-1
- write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),&
- sinph1ph2(l,k),sinph1ph2(k,l)
- enddo
- enddo
- write(iout,*) "ethetai",ethetai
- endif
- do m=1,ntheterm2
- do k=1,nsingle
- aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k) &
- +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k) &
- +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k) &
- +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
- ethetai=ethetai+sinkt(m)*aux
- dethetai=dethetai+0.5d0*m*aux*coskt(m)
- dephii=dephii+k*sinkt(m)* &
- (ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)- &
- bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
- dephii1=dephii1+k*sinkt(m)* &
- (eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)- &
- ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
- if (lprn) &
- write (iout,*) "m",m," k",k," bbthet", &
- bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet", &
- ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet", &
- ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet", &
- eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
- enddo
- enddo
- if (lprn) &
- write(iout,*) "ethetai",ethetai
- do m=1,ntheterm3
- do k=2,ndouble
- do l=1,k-1
- aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+ &
- ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+ &
- ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+ &
- ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
- ethetai=ethetai+sinkt(m)*aux
- dethetai=dethetai+0.5d0*m*coskt(m)*aux
- dephii=dephii+l*sinkt(m)* &
- (-ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)- &
- ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+ &
- ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+ &
- ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
- dephii1=dephii1+(k-l)*sinkt(m)* &
- (-ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+ &
- ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+ &
- ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)- &
- ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
- if (lprn) then
- write (iout,*) "m",m," k",k," l",l," ffthet",&
- ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),&
- ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",&
- ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),&
- ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),&
- " ethetai",ethetai
- write (iout,*) cosph1ph2(l,k)*sinkt(m),&
- cosph1ph2(k,l)*sinkt(m),&
- sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
- endif
- enddo
- enddo
- enddo
-10 continue
-! lprn1=.true.
- if (lprn1) &
- write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') &
- i,theta(i)*rad2deg,phii*rad2deg,&
- phii1*rad2deg,ethetai
-! lprn1=.false.
- etheta=etheta+ethetai
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)') &
- 'ebend',i,ethetai
- if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
- if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
- gloc(nphi+i-2,icg)=wang*dethetai
- enddo
- return
- end subroutine ebend
-#endif
-#ifdef CRYST_SC
-!-----------------------------------------------------------------------------
- subroutine esc(escloc)
-! Calculate the local energy of a side chain and its derivatives in the
-! corresponding virtual-bond valence angles THETA and the spherical angles
-! ALPHA and OMEGA.
-!
- use comm_sccalc
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.VAR'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.CHAIN'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
-! include 'COMMON.FFIELD'
-! include 'COMMON.CONTROL'
- real(kind=8),dimension(3) :: x,dersc,xemp,dersc0,dersc1,&
- ddersc0,ddummy,xtemp,temp
-!el real(kind=8) :: time11,time12,time112,theti
- real(kind=8) :: escloc,delta
-!el integer :: it,nlobit
-!el common /sccalc/ time11,time12,time112,theti,it,nlobit
-!el local variables
- integer :: i,k
- real(kind=8) :: escloci0,escloci1,escloci,esclocbi0,&
- dersc12,esclocbi1,chuju,esclocbi,dersc02,dersc01,ss,ssd
- delta=0.02d0*pi
- escloc=0.0D0
-! write (iout,'(a)') 'ESC'
- do i=loc_start,loc_end
- it=itype(i)
- if (it.eq.ntyp1) cycle
- if (it.eq.10) goto 1
- nlobit=nlob(iabs(it))
-! print *,'i=',i,' it=',it,' nlobit=',nlobit
-! write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
- theti=theta(i+1)-pipol
- x(1)=dtan(theti)
- x(2)=alph(i)
- x(3)=omeg(i)
-
- if (x(2).gt.pi-delta) then
- xtemp(1)=x(1)
- xtemp(2)=pi-delta
- xtemp(3)=x(3)
- call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
- xtemp(2)=pi
- call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
- call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),&
- escloci,dersc(2))
- call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),&
- ddersc0(1),dersc(1))
- call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),&
- ddersc0(3),dersc(3))
- xtemp(2)=pi-delta
- call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
- xtemp(2)=pi
- call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
- call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,&
- dersc0(2),esclocbi,dersc02)
- call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),&
- dersc12,dersc01)
- call splinthet(x(2),0.5d0*delta,ss,ssd)
- dersc0(1)=dersc01
- dersc0(2)=dersc02
- dersc0(3)=0.0d0
- do k=1,3
- dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
- enddo
- dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
-! write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
-! & esclocbi,ss,ssd
- escloci=ss*escloci+(1.0d0-ss)*esclocbi
-! escloci=esclocbi
-! write (iout,*) escloci
- else if (x(2).lt.delta) then
- xtemp(1)=x(1)
- xtemp(2)=delta
- xtemp(3)=x(3)
- call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
- xtemp(2)=0.0d0
- call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
- call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),&
- escloci,dersc(2))
- call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),&
- ddersc0(1),dersc(1))
- call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),&
- ddersc0(3),dersc(3))
- xtemp(2)=delta
- call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
- xtemp(2)=0.0d0
- call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
- call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,&
- dersc0(2),esclocbi,dersc02)
- call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),&
- dersc12,dersc01)
- dersc0(1)=dersc01
- dersc0(2)=dersc02
- dersc0(3)=0.0d0
- call splinthet(x(2),0.5d0*delta,ss,ssd)
- do k=1,3
- dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
- enddo
- dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
-! write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
-! & esclocbi,ss,ssd
- escloci=ss*escloci+(1.0d0-ss)*esclocbi
-! write (iout,*) escloci
- else
- call enesc(x,escloci,dersc,ddummy,.false.)
- endif
-
- escloc=escloc+escloci
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)') &
- 'escloc',i,escloci
-! write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
-
- gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+ &
- wscloc*dersc(1)
- gloc(ialph(i,1),icg)=wscloc*dersc(2)
- gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
- 1 continue
- enddo
- return
- end subroutine esc
-!-----------------------------------------------------------------------------
- subroutine enesc(x,escloci,dersc,ddersc,mixed)
-
- use comm_sccalc
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.IOUNITS'
-!el common /sccalc/ time11,time12,time112,theti,it,nlobit
- real(kind=8),dimension(3) :: x,z,dersc,ddersc
- real(kind=8),dimension(3,nlobit,-1:1) :: Ax !(3,maxlob,-1:1)
- real(kind=8),dimension(nlobit,-1:1) :: contr !(maxlob,-1:1)
- real(kind=8) :: escloci
- logical :: mixed
-!el local variables
- integer :: j,iii,l,k !el,it,nlobit
- real(kind=8) :: escloc_i,x3,Axk,expfac,emin !el,theti,&
-!el time11,time12,time112
-! write (iout,*) 'it=',it,' nlobit=',nlobit
- escloc_i=0.0D0
- do j=1,3
- dersc(j)=0.0D0
- if (mixed) ddersc(j)=0.0d0
- enddo
- x3=x(3)
-
-! Because of periodicity of the dependence of the SC energy in omega we have
-! to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
-! To avoid underflows, first compute & store the exponents.
-
- do iii=-1,1
-
- x(3)=x3+iii*dwapi
-
- do j=1,nlobit
- do k=1,3
- z(k)=x(k)-censc(k,j,it)
- enddo
- do k=1,3
- Axk=0.0D0
- do l=1,3
- Axk=Axk+gaussc(l,k,j,it)*z(l)
- enddo
- Ax(k,j,iii)=Axk
- enddo
- expfac=0.0D0
- do k=1,3
- expfac=expfac+Ax(k,j,iii)*z(k)
- enddo
- contr(j,iii)=expfac
- enddo ! j
-
- enddo ! iii
-
- x(3)=x3
-! As in the case of ebend, we want to avoid underflows in exponentiation and
-! subsequent NaNs and INFs in energy calculation.
-! Find the largest exponent
- emin=contr(1,-1)
- do iii=-1,1
- do j=1,nlobit
- if (emin.gt.contr(j,iii)) emin=contr(j,iii)
- enddo
- enddo
- emin=0.5D0*emin
-!d print *,'it=',it,' emin=',emin
-
-! Compute the contribution to SC energy and derivatives
- do iii=-1,1
-
- do j=1,nlobit
-#ifdef OSF
- adexp=bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin
- if(adexp.ne.adexp) adexp=1.0
- expfac=dexp(adexp)
-#else
- expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
-#endif
-!d print *,'j=',j,' expfac=',expfac
- escloc_i=escloc_i+expfac
- do k=1,3
- dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
- enddo
- if (mixed) then
- do k=1,3,2
- ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii) &
- +gaussc(k,2,j,it))*expfac
- enddo
- endif
- enddo
-
- enddo ! iii
-
- dersc(1)=dersc(1)/cos(theti)**2
- ddersc(1)=ddersc(1)/cos(theti)**2
- ddersc(3)=ddersc(3)
-
- escloci=-(dlog(escloc_i)-emin)
- do j=1,3
- dersc(j)=dersc(j)/escloc_i
- enddo
- if (mixed) then
- do j=1,3,2
- ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
- enddo
- endif
- return
- end subroutine enesc
-!-----------------------------------------------------------------------------
- subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
-
- use comm_sccalc
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.IOUNITS'
-!el common /sccalc/ time11,time12,time112,theti,it,nlobit
- real(kind=8),dimension(3) :: x,z,dersc
- real(kind=8),dimension(3,nlobit) :: Ax !(3,maxlob)
- real(kind=8),dimension(nlobit) :: contr !(maxlob)
- real(kind=8) :: escloci,dersc12,emin
- logical :: mixed
-!el local varables
- integer :: j,k,l !el,it,nlobit
- real(kind=8) :: escloc_i,Axk,expfac !el,time11,time12,time112,theti
-
- escloc_i=0.0D0
-
- do j=1,3
- dersc(j)=0.0D0
- enddo
-
- do j=1,nlobit
- do k=1,2
- z(k)=x(k)-censc(k,j,it)
- enddo
- z(3)=dwapi
- do k=1,3
- Axk=0.0D0
- do l=1,3
- Axk=Axk+gaussc(l,k,j,it)*z(l)
- enddo
- Ax(k,j)=Axk
- enddo
- expfac=0.0D0
- do k=1,3
- expfac=expfac+Ax(k,j)*z(k)
- enddo
- contr(j)=expfac
- enddo ! j
-
-! As in the case of ebend, we want to avoid underflows in exponentiation and
-! subsequent NaNs and INFs in energy calculation.
-! Find the largest exponent
- emin=contr(1)
- do j=1,nlobit
- if (emin.gt.contr(j)) emin=contr(j)
- enddo
- emin=0.5D0*emin
-
-! Compute the contribution to SC energy and derivatives
-
- dersc12=0.0d0
- do j=1,nlobit
- expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
- escloc_i=escloc_i+expfac
- do k=1,2
- dersc(k)=dersc(k)+Ax(k,j)*expfac
- enddo
- if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j) &
- +gaussc(1,2,j,it))*expfac
- dersc(3)=0.0d0
- enddo
-
- dersc(1)=dersc(1)/cos(theti)**2
- dersc12=dersc12/cos(theti)**2
- escloci=-(dlog(escloc_i)-emin)
- do j=1,2
- dersc(j)=dersc(j)/escloc_i
- enddo
- if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
- return
- end subroutine enesc_bound
-#else
-!-----------------------------------------------------------------------------
- subroutine esc(escloc)
-! Calculate the local energy of a side chain and its derivatives in the
-! corresponding virtual-bond valence angles THETA and the spherical angles
-! ALPHA and OMEGA derived from AM1 all-atom calculations.
-! added by Urszula Kozlowska. 07/11/2007
-!
- use comm_sccalc
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.VAR'
-! include 'COMMON.SCROT'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.CHAIN'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
-! include 'COMMON.FFIELD'
-! include 'COMMON.CONTROL'
-! include 'COMMON.VECTORS'
- real(kind=8),dimension(3) :: x_prime,y_prime,z_prime
- real(kind=8),dimension(65) :: x
- real(kind=8) :: sumene,dsc_i,dp2_i,xx,yy,zz,sumene1,sumene2,sumene3,&
- sumene4,s1,s1_6,s2,s2_6,de_dxx,de_dyy,de_dzz,de_dt
- real(kind=8) :: s1_t,s1_6_t,s2_t,s2_6_t
- real(kind=8),dimension(3) :: dXX_Ci1,dYY_Ci1,dZZ_Ci1,dXX_Ci,dYY_Ci,&
- dZZ_Ci,dXX_XYZ,dYY_XYZ,dZZ_XYZ,dt_dCi,dt_dCi1
-!el local variables
- integer :: i,j,k !el,it,nlobit
- real(kind=8) :: cosfac2,sinfac2,cosfac,sinfac,escloc,delta
-!el real(kind=8) :: time11,time12,time112,theti
-!el common /sccalc/ time11,time12,time112,theti,it,nlobit
- real(kind=8) :: dscp1,dscp2,pom_s1,pom_s16,pom_s2,pom_s26,&
- pom,pom_dx,pom_dy,pom_dt1,pom_dt2,pom1,pom2,&
- sumene1x,sumene2x,sumene3x,sumene4x,&
- sumene1y,sumene2y,sumene3y,sumene4y,cossc,cossc1,&
- cosfac2xx,sinfac2yy
-#ifdef DEBUG
- real(kind=8) :: aincr,xxsave,sumenep,de_dxx_num,yysave,&
- de_dyy_num,zzsave,de_dzz_num,costsave,sintsave,&
- de_dt_num
-#endif
-! if (.not.allocated(gsclocx)) allocate(gsclocx(3,nres)) !(3,maxres)
-
- delta=0.02d0*pi
- escloc=0.0D0
- do i=loc_start,loc_end
- if (itype(i).eq.ntyp1) cycle
- costtab(i+1) =dcos(theta(i+1))
- sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
- cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
- sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
- cosfac2=0.5d0/(1.0d0+costtab(i+1))
- cosfac=dsqrt(cosfac2)
- sinfac2=0.5d0/(1.0d0-costtab(i+1))
- sinfac=dsqrt(sinfac2)
- it=iabs(itype(i))
- if (it.eq.10) goto 1
-!
-! Compute the axes of tghe local cartesian coordinates system; store in
-! x_prime, y_prime and z_prime
-!
- do j=1,3
- x_prime(j) = 0.00
- y_prime(j) = 0.00
- z_prime(j) = 0.00
- enddo
-! write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
-! & dc_norm(3,i+nres)
- do j = 1,3
- x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
- y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
- enddo
- do j = 1,3
- z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
- enddo
-! write (2,*) "i",i
-! write (2,*) "x_prime",(x_prime(j),j=1,3)
-! write (2,*) "y_prime",(y_prime(j),j=1,3)
-! write (2,*) "z_prime",(z_prime(j),j=1,3)
-! write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
-! & " xy",scalar(x_prime(1),y_prime(1)),
-! & " xz",scalar(x_prime(1),z_prime(1)),
-! & " yy",scalar(y_prime(1),y_prime(1)),
-! & " yz",scalar(y_prime(1),z_prime(1)),
-! & " zz",scalar(z_prime(1),z_prime(1))
-!
-! Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
-! to local coordinate system. Store in xx, yy, zz.
-!
- xx=0.0d0
- yy=0.0d0
- zz=0.0d0
- do j = 1,3
- xx = xx + x_prime(j)*dc_norm(j,i+nres)
- yy = yy + y_prime(j)*dc_norm(j,i+nres)
- zz = zz + z_prime(j)*dc_norm(j,i+nres)
- enddo
-
- xxtab(i)=xx
- yytab(i)=yy
- zztab(i)=zz
-!
-! Compute the energy of the ith side cbain
-!
-! write (2,*) "xx",xx," yy",yy," zz",zz
- it=iabs(itype(i))
- do j = 1,65
- x(j) = sc_parmin(j,it)
- enddo
-#ifdef CHECK_COORD
-!c diagnostics - remove later
- xx1 = dcos(alph(2))
- yy1 = dsin(alph(2))*dcos(omeg(2))
- zz1 = -dsign(1.0,dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2))
- write(2,'(3f8.1,3f9.3,1x,3f9.3)') &
- alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,&
- xx1,yy1,zz1
-!," --- ", xx_w,yy_w,zz_w
-! end diagnostics
-#endif
- sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2 &
- + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy &
- + x(10)*yy*zz
- sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2 &
- + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy &
- + x(20)*yy*zz
- sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2 &
- +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy &
- +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3 &
- +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx &
- +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy &
- +x(40)*xx*yy*zz
- sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2 &
- +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy &
- +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3 &
- +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx &
- +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy &
- +x(60)*xx*yy*zz
- dsc_i = 0.743d0+x(61)
- dp2_i = 1.9d0+x(62)
- dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i &
- *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
- dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i &
- *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
- s1=(1+x(63))/(0.1d0 + dscp1)
- s1_6=(1+x(64))/(0.1d0 + dscp1**6)
- s2=(1+x(65))/(0.1d0 + dscp2)
- s2_6=(1+x(65))/(0.1d0 + dscp2**6)
- sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6) &
- + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
-! write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
-! & sumene4,
-! & dscp1,dscp2,sumene
-! sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
- escloc = escloc + sumene
-! write (2,*) "i",i," escloc",sumene,escloc,it,itype(i)
-! & ,zz,xx,yy
-!#define DEBUG
-#ifdef DEBUG
-!
-! This section to check the numerical derivatives of the energy of ith side
-! chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
-! #define DEBUG in the code to turn it on.
-!
- write (2,*) "sumene =",sumene
- aincr=1.0d-7
- xxsave=xx
- xx=xx+aincr
- write (2,*) xx,yy,zz
- sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
- de_dxx_num=(sumenep-sumene)/aincr
- xx=xxsave
- write (2,*) "xx+ sumene from enesc=",sumenep
- yysave=yy
- yy=yy+aincr
- write (2,*) xx,yy,zz
- sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
- de_dyy_num=(sumenep-sumene)/aincr
- yy=yysave
- write (2,*) "yy+ sumene from enesc=",sumenep
- zzsave=zz
- zz=zz+aincr
- write (2,*) xx,yy,zz
- sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
- de_dzz_num=(sumenep-sumene)/aincr
- zz=zzsave
- write (2,*) "zz+ sumene from enesc=",sumenep
- costsave=cost2tab(i+1)
- sintsave=sint2tab(i+1)
- cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
- sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
- sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
- de_dt_num=(sumenep-sumene)/aincr
- write (2,*) " t+ sumene from enesc=",sumenep
- cost2tab(i+1)=costsave
- sint2tab(i+1)=sintsave
-! End of diagnostics section.
-#endif
-!
-! Compute the gradient of esc
-!
-! zz=zz*dsign(1.0,dfloat(itype(i)))
- pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
- pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
- pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
- pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
- pom_dx=dsc_i*dp2_i*cost2tab(i+1)
- pom_dy=dsc_i*dp2_i*sint2tab(i+1)
- pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
- pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
- pom1=(sumene3*sint2tab(i+1)+sumene1) &
- *(pom_s1/dscp1+pom_s16*dscp1**4)
- pom2=(sumene4*cost2tab(i+1)+sumene2) &
- *(pom_s2/dscp2+pom_s26*dscp2**4)
- sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
- sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2 &
- +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2) &
- +x(40)*yy*zz
- sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
- sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2 &
- +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2) &
- +x(60)*yy*zz
- de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6) &
- +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6) &
- +(pom1+pom2)*pom_dx
-#ifdef DEBUG
- write(2,*), "de_dxx = ", de_dxx,de_dxx_num,itype(i)
-#endif
-!
- sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
- sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2 &
- +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2) &
- +x(40)*xx*zz
- sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
- sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz &
- +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz &
- +x(59)*zz**2 +x(60)*xx*zz
- de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6) &
- +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6) &
- +(pom1-pom2)*pom_dy
-#ifdef DEBUG
- write(2,*), "de_dyy = ", de_dyy,de_dyy_num,itype(i)
-#endif
-!
- de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy &
- +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx &
- +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6) &
- +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6) &
- +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2 &
- +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy &
- +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6) &
- + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
-#ifdef DEBUG
- write(2,*), "de_dzz = ", de_dzz,de_dzz_num,itype(i)
-#endif
-!
- de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6) &
- -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6) &
- +pom1*pom_dt1+pom2*pom_dt2
-#ifdef DEBUG
- write(2,*), "de_dt = ", de_dt,de_dt_num,itype(i)
-#endif
-!
-!
- cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
- cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
- cosfac2xx=cosfac2*xx
- sinfac2yy=sinfac2*yy
- do k = 1,3
- dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))* &
- vbld_inv(i+1)
- dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))* &
- vbld_inv(i)
- pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
- pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
-! write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
-! & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
-! write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
-! & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
- dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
- dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
- dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
- dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
- dZZ_Ci1(k)=0.0d0
- dZZ_Ci(k)=0.0d0
- do j=1,3
- dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1) &
- *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
- dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1) &
- *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
- enddo
-
- dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
- dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
- dZZ_XYZ(k)=vbld_inv(i+nres)* &
- (z_prime(k)-zz*dC_norm(k,i+nres))
-!
- dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
- dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
- enddo
-
- do k=1,3
- dXX_Ctab(k,i)=dXX_Ci(k)
- dXX_C1tab(k,i)=dXX_Ci1(k)
- dYY_Ctab(k,i)=dYY_Ci(k)
- dYY_C1tab(k,i)=dYY_Ci1(k)
- dZZ_Ctab(k,i)=dZZ_Ci(k)
- dZZ_C1tab(k,i)=dZZ_Ci1(k)
- dXX_XYZtab(k,i)=dXX_XYZ(k)
- dYY_XYZtab(k,i)=dYY_XYZ(k)
- dZZ_XYZtab(k,i)=dZZ_XYZ(k)
- enddo
-
- do k = 1,3
-! write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
-! & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
-! write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
-! & dyy_ci(k)," dzz_ci",dzz_ci(k)
-! write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
-! & dt_dci(k)
-! write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
-! & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
- gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k) &
- +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
- gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k) &
- +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
- gsclocx(k,i)= de_dxx*dxx_XYZ(k) &
- +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
- enddo
-! write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
-! & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
-
-! to check gradient call subroutine check_grad
-
- 1 continue
- enddo
- return
- end subroutine esc
-!-----------------------------------------------------------------------------
- real(kind=8) function enesc(x,xx,yy,zz,cost2,sint2)
-! implicit none
- real(kind=8),dimension(65) :: x
- real(kind=8) :: xx,yy,zz,cost2,sint2,sumene1,sumene2,sumene3,&
- sumene4,sumene,dsc_i,dp2_i,dscp1,dscp2,s1,s1_6,s2,s2_6
-
- sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2 &
- + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy &
- + x(10)*yy*zz
- sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2 &
- + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy &
- + x(20)*yy*zz
- sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2 &
- +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy &
- +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3 &
- +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx &
- +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy &
- +x(40)*xx*yy*zz
- sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2 &
- +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy &
- +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3 &
- +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx &
- +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy &
- +x(60)*xx*yy*zz
- dsc_i = 0.743d0+x(61)
- dp2_i = 1.9d0+x(62)
- dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i &
- *(xx*cost2+yy*sint2))
- dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i &
- *(xx*cost2-yy*sint2))
- s1=(1+x(63))/(0.1d0 + dscp1)
- s1_6=(1+x(64))/(0.1d0 + dscp1**6)
- s2=(1+x(65))/(0.1d0 + dscp2)
- s2_6=(1+x(65))/(0.1d0 + dscp2**6)
- sumene = ( sumene3*sint2 + sumene1)*(s1+s1_6) &
- + (sumene4*cost2 +sumene2)*(s2+s2_6)
- enesc=sumene
- return
- end function enesc
-#endif
-!-----------------------------------------------------------------------------
- subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
-!
-! This procedure calculates two-body contact function g(rij) and its derivative:
-!
-! eps0ij ! x < -1
-! g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
-! 0 ! x > 1
-!
-! where x=(rij-r0ij)/delta
-!
-! rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
-!
-! implicit none
- real(kind=8) :: rij,r0ij,eps0ij,fcont,fprimcont
- real(kind=8) :: x,x2,x4,delta
-! delta=0.02D0*r0ij
-! delta=0.2D0*r0ij
- x=(rij-r0ij)/delta
- if (x.lt.-1.0D0) then
- fcont=eps0ij
- fprimcont=0.0D0
- else if (x.le.1.0D0) then
- x2=x*x
- x4=x2*x2
- fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
- fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
- else
- fcont=0.0D0
- fprimcont=0.0D0
- endif
- return
- end subroutine gcont
-!-----------------------------------------------------------------------------
- subroutine splinthet(theti,delta,ss,ssder)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
- real(kind=8) :: theti,delta,ss,ssder
- real(kind=8) :: thetup,thetlow
- thetup=pi-delta
- thetlow=delta
- if (theti.gt.pipol) then
- call gcont(theti,thetup,1.0d0,delta,ss,ssder)
- else
- call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
- ssder=-ssder
- endif
- return
- end subroutine splinthet
-!-----------------------------------------------------------------------------
- subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
-! implicit none
- real(kind=8) :: x,x0,delta,f0,f1,fprim0,f,fprim
- real(kind=8) :: ksi,ksi2,ksi3,a1,a2,a3
- a1=fprim0*delta/(f1-f0)
- a2=3.0d0-2.0d0*a1
- a3=a1-2.0d0
- ksi=(x-x0)/delta
- ksi2=ksi*ksi
- ksi3=ksi2*ksi
- f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
- fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
- return
- end subroutine spline1
-!-----------------------------------------------------------------------------
- subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
-! implicit none
- real(kind=8) :: x,x0,delta,f0x,f1x,fprim0x,fx
- real(kind=8) :: ksi,ksi2,ksi3,a1,a2,a3
- ksi=(x-x0)/delta
- ksi2=ksi*ksi
- ksi3=ksi2*ksi
- a1=fprim0x*delta
- a2=3*(f1x-f0x)-2*fprim0x*delta
- a3=fprim0x*delta-2*(f1x-f0x)
- fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
- return
- end subroutine spline2
-!-----------------------------------------------------------------------------
-#ifdef CRYST_TOR
-!-----------------------------------------------------------------------------
- subroutine etor(etors,edihcnstr)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.TORSION'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.CHAIN'
-! include 'COMMON.NAMES'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.TORCNSTR'
-! include 'COMMON.CONTROL'
- real(kind=8) :: etors,edihcnstr
- logical :: lprn
-!el local variables
- integer :: i,j,
- real(kind=8) :: phii,fac,etors_ii
-
-! Set lprn=.true. for debugging
- lprn=.false.
-! lprn=.true.
- etors=0.0D0
- do i=iphi_start,iphi_end
- etors_ii=0.0D0
- if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1 &
- .or. itype(i).eq.ntyp1) cycle
- itori=itortyp(itype(i-2))
- itori1=itortyp(itype(i-1))
- phii=phi(i)
- gloci=0.0D0
-! Proline-Proline pair is a special case...
- if (itori.eq.3 .and. itori1.eq.3) then
- if (phii.gt.-dwapi3) then
- cosphi=dcos(3*phii)
- fac=1.0D0/(1.0D0-cosphi)
- etorsi=v1(1,3,3)*fac
- etorsi=etorsi+etorsi
- etors=etors+etorsi-v1(1,3,3)
- if (energy_dec) etors_ii=etors_ii+etorsi-v1(1,3,3)
- gloci=gloci-3*fac*etorsi*dsin(3*phii)
- endif
- do j=1,3
- v1ij=v1(j+1,itori,itori1)
- v2ij=v2(j+1,itori,itori1)
- cosphi=dcos(j*phii)
- sinphi=dsin(j*phii)
- etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
- if (energy_dec) etors_ii=etors_ii+ &
- v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
- gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
- enddo
- else
- do j=1,nterm_old
- v1ij=v1(j,itori,itori1)
- v2ij=v2(j,itori,itori1)
- cosphi=dcos(j*phii)
- sinphi=dsin(j*phii)
- etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
- if (energy_dec) etors_ii=etors_ii+ &
- v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
- gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
- enddo
- endif
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)') &
- 'etor',i,etors_ii
- if (lprn) &
- write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') &
- restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,&
- (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
- gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
-! write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
- enddo
-! 6/20/98 - dihedral angle constraints
- edihcnstr=0.0d0
- do i=1,ndih_constr
- itori=idih_constr(i)
- phii=phi(itori)
- difi=phii-phi0(i)
- if (difi.gt.drange(i)) then
- difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
- else if (difi.lt.-drange(i)) then
- difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
- endif
-! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
-! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
- enddo
-! write (iout,*) 'edihcnstr',edihcnstr
- return
- end subroutine etor
-!-----------------------------------------------------------------------------
- subroutine etor_d(etors_d)
- real(kind=8) :: etors_d
- etors_d=0.0d0
- return
- end subroutine etor_d
-#else
-!-----------------------------------------------------------------------------
- subroutine etor(etors,edihcnstr)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.TORSION'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.CHAIN'
-! include 'COMMON.NAMES'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.TORCNSTR'
-! include 'COMMON.CONTROL'
- real(kind=8) :: etors,edihcnstr
- logical :: lprn
-!el local variables
- integer :: i,j,iblock,itori,itori1
- real(kind=8) :: phii,gloci,v1ij,v2ij,cosphi,sinphi,&
- vl1ij,vl2ij,vl3ij,pom1,difi,etors_ii,pom
-! Set lprn=.true. for debugging
- lprn=.false.
-! lprn=.true.
- etors=0.0D0
- do i=iphi_start,iphi_end
- if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 &
- .or. itype(i-3).eq.ntyp1 &
- .or. itype(i).eq.ntyp1) cycle
- etors_ii=0.0D0
- if (iabs(itype(i)).eq.20) then
- iblock=2
- else
- iblock=1
- endif
- itori=itortyp(itype(i-2))
- itori1=itortyp(itype(i-1))
- phii=phi(i)
- gloci=0.0D0
-! Regular cosine and sine terms
- do j=1,nterm(itori,itori1,iblock)
- v1ij=v1(j,itori,itori1,iblock)
- v2ij=v2(j,itori,itori1,iblock)
- cosphi=dcos(j*phii)
- sinphi=dsin(j*phii)
- etors=etors+v1ij*cosphi+v2ij*sinphi
- if (energy_dec) etors_ii=etors_ii+ &
- v1ij*cosphi+v2ij*sinphi
- gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
- enddo
-! Lorentz terms
-! v1
-! E = SUM ----------------------------------- - v1
-! [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
-!
- cosphi=dcos(0.5d0*phii)
- sinphi=dsin(0.5d0*phii)
- do j=1,nlor(itori,itori1,iblock)
- vl1ij=vlor1(j,itori,itori1)
- vl2ij=vlor2(j,itori,itori1)
- vl3ij=vlor3(j,itori,itori1)
- pom=vl2ij*cosphi+vl3ij*sinphi
- pom1=1.0d0/(pom*pom+1.0d0)
- etors=etors+vl1ij*pom1
- if (energy_dec) etors_ii=etors_ii+ &
- vl1ij*pom1
- pom=-pom*pom1*pom1
- gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
- enddo
-! Subtract the constant term
- etors=etors-v0(itori,itori1,iblock)
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)') &
- 'etor',i,etors_ii-v0(itori,itori1,iblock)
- if (lprn) &
- write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') &
- restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,&
- (v1(j,itori,itori1,iblock),j=1,6),&
- (v2(j,itori,itori1,iblock),j=1,6)
- gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
-! write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
- enddo
-! 6/20/98 - dihedral angle constraints
- edihcnstr=0.0d0
-! do i=1,ndih_constr
- do i=idihconstr_start,idihconstr_end
- itori=idih_constr(i)
- phii=phi(itori)
- difi=pinorm(phii-phi0(i))
- if (difi.gt.drange(i)) then
- difi=difi-drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
- else if (difi.lt.-drange(i)) then
- difi=difi+drange(i)
- edihcnstr=edihcnstr+0.25d0*ftors*difi**4
- gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
- else
- difi=0.0
- endif
-!d write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
-!d & rad2deg*phi0(i), rad2deg*drange(i),
-!d & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
- enddo
-!d write (iout,*) 'edihcnstr',edihcnstr
- return
- end subroutine etor
-!-----------------------------------------------------------------------------
- subroutine etor_d(etors_d)
-! 6/23/01 Compute double torsional energy
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.TORSION'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.CHAIN'
-! include 'COMMON.NAMES'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.TORCNSTR'
- real(kind=8) :: etors_d,etors_d_ii
- logical :: lprn
-!el local variables
- integer :: i,j,k,l,itori,itori1,itori2,iblock
- real(kind=8) :: phii,phii1,gloci1,gloci2,&
- v1cij,v1sij,v2cij,v2sij,cosphi1,sinphi1,&
- sinphi2,cosphi2,v1cdij,v2cdij,v1sdij,v2sdij,&
- cosphi1p2,cosphi1m2,sinphi1p2,sinphi1m2
-! Set lprn=.true. for debugging
- lprn=.false.
-! lprn=.true.
- etors_d=0.0D0
-! write(iout,*) "a tu??"
- do i=iphid_start,iphid_end
- etors_d_ii=0.0D0
- if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 &
- .or. itype(i-3).eq.ntyp1 &
- .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
- itori=itortyp(itype(i-2))
- itori1=itortyp(itype(i-1))
- itori2=itortyp(itype(i))
- phii=phi(i)
- phii1=phi(i+1)
- gloci1=0.0D0
- gloci2=0.0D0
- iblock=1
- if (iabs(itype(i+1)).eq.20) iblock=2
-
-! Regular cosine and sine terms
- do j=1,ntermd_1(itori,itori1,itori2,iblock)
- v1cij=v1c(1,j,itori,itori1,itori2,iblock)
- v1sij=v1s(1,j,itori,itori1,itori2,iblock)
- v2cij=v1c(2,j,itori,itori1,itori2,iblock)
- v2sij=v1s(2,j,itori,itori1,itori2,iblock)
- cosphi1=dcos(j*phii)
- sinphi1=dsin(j*phii)
- cosphi2=dcos(j*phii1)
- sinphi2=dsin(j*phii1)
- etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+ &
- v2cij*cosphi2+v2sij*sinphi2
- if (energy_dec) etors_d_ii=etors_d_ii+ &
- v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
- gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
- gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
- enddo
- do k=2,ntermd_2(itori,itori1,itori2,iblock)
- do l=1,k-1
- v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
- v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
- v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
- v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
- cosphi1p2=dcos(l*phii+(k-l)*phii1)
- cosphi1m2=dcos(l*phii-(k-l)*phii1)
- sinphi1p2=dsin(l*phii+(k-l)*phii1)
- sinphi1m2=dsin(l*phii-(k-l)*phii1)
- etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+ &
- v1sdij*sinphi1p2+v2sdij*sinphi1m2
- if (energy_dec) etors_d_ii=etors_d_ii+ &
- v1cdij*cosphi1p2+v2cdij*cosphi1m2+ &
- v1sdij*sinphi1p2+v2sdij*sinphi1m2
- gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2 &
- -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
- gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2 &
- -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
- enddo
- enddo
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)') &
- 'etor_d',i,etors_d_ii
- gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
- gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
- enddo
- return
- end subroutine etor_d
-#endif
-!-----------------------------------------------------------------------------
- subroutine eback_sc_corr(esccor)
-! 7/21/2007 Correlations between the backbone-local and side-chain-local
-! conformational states; temporarily implemented as differences
-! between UNRES torsional potentials (dependent on three types of
-! residues) and the torsional potentials dependent on all 20 types
-! of residues computed from AM1 energy surfaces of terminally-blocked
-! amino-acid residues.
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.TORSION'
-! include 'COMMON.SCCOR'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.CHAIN'
-! include 'COMMON.NAMES'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.CONTROL'
- real(kind=8) :: esccor,esccor_ii,phii,gloci,v1ij,v2ij,&
- cosphi,sinphi
- logical :: lprn
- integer :: i,interty,j,isccori,isccori1,intertyp
-! Set lprn=.true. for debugging
- lprn=.false.
-! lprn=.true.
-! write (iout,*) "EBACK_SC_COR",itau_start,itau_end
- esccor=0.0D0
- do i=itau_start,itau_end
- if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
- esccor_ii=0.0D0
- isccori=isccortyp(itype(i-2))
- isccori1=isccortyp(itype(i-1))
-
-! write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
- phii=phi(i)
- do intertyp=1,3 !intertyp
- esccor_ii=0.0D0
-!c Added 09 May 2012 (Adasko)
-!c Intertyp means interaction type of backbone mainchain correlation:
-! 1 = SC...Ca...Ca...Ca
-! 2 = Ca...Ca...Ca...SC
-! 3 = SC...Ca...Ca...SCi
- gloci=0.0D0
- if (((intertyp.eq.3).and.((itype(i-2).eq.10).or. &
- (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or. &
- (itype(i-1).eq.ntyp1))) &
- .or. ((intertyp.eq.1).and.((itype(i-2).eq.10) &
- .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1) &
- .or.(itype(i).eq.ntyp1))) &
- .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or. &
- (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or. &
- (itype(i-3).eq.ntyp1)))) cycle
- if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
- if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1)) &
- cycle
- do j=1,nterm_sccor(isccori,isccori1)
- v1ij=v1sccor(j,intertyp,isccori,isccori1)
- v2ij=v2sccor(j,intertyp,isccori,isccori1)
- cosphi=dcos(j*tauangle(intertyp,i))
- sinphi=dsin(j*tauangle(intertyp,i))
- if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
- esccor=esccor+v1ij*cosphi+v2ij*sinphi
- gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
- enddo
- if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)') &
- 'esccor',i,intertyp,esccor_ii
-! write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
- gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
- if (lprn) &
- write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') &
- restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,&
- (v1sccor(j,intertyp,isccori,isccori1),j=1,6),&
- (v2sccor(j,intertyp,isccori,isccori1),j=1,6)
- gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
- enddo !intertyp
- enddo
-
- return
- end subroutine eback_sc_corr
-!-----------------------------------------------------------------------------
- subroutine multibody(ecorr)
-! This subroutine calculates multi-body contributions to energy following
-! the idea of Skolnick et al. If side chains I and J make a contact and
-! at the same time side chains I+1 and J+1 make a contact, an extra
-! contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
- real(kind=8),dimension(3) :: gx,gx1
- logical :: lprn
- real(kind=8) :: ecorr
- integer :: i,j,ishift,i1,num_conti,num_conti1,j1,jj,kk
-! Set lprn=.true. for debugging
- lprn=.false.
-
- if (lprn) then
- write (iout,'(a)') 'Contact function values:'
- do i=nnt,nct-2
- write (iout,'(i2,20(1x,i2,f10.5))') &
- i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
- enddo
- endif
- ecorr=0.0D0
-
-! if (.not.allocated(gradcorr)) allocate(gradcorr(3,nres))
-! if (.not.allocated(gradxorr)) allocate(gradxorr(3,nres))
- do i=nnt,nct
- do j=1,3
- gradcorr(j,i)=0.0D0
- gradxorr(j,i)=0.0D0
- enddo
- enddo
- do i=nnt,nct-2
-
- DO ISHIFT = 3,4
-
- i1=i+ishift
- num_conti=num_cont(i)
- num_conti1=num_cont(i1)
- do jj=1,num_conti
- j=jcont(jj,i)
- do kk=1,num_conti1
- j1=jcont(kk,i1)
- if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
-!d write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-!d & ' ishift=',ishift
-! Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
-! The system gains extra energy.
- ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
- endif ! j1==j+-ishift
- enddo ! kk
- enddo ! jj
-
- ENDDO ! ISHIFT
-
- enddo ! i
- return
- end subroutine multibody
-!-----------------------------------------------------------------------------
- real(kind=8) function esccorr(i,j,k,l,jj,kk)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
- real(kind=8),dimension(3) :: gx,gx1
- logical :: lprn
- integer :: i,j,k,l,jj,kk,m,ll
- real(kind=8) :: eij,ekl
- lprn=.false.
- eij=facont(jj,i)
- ekl=facont(kk,k)
-!d write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
-! Calculate the multi-body contribution to energy.
-! Calculate multi-body contributions to the gradient.
-!d write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
-!d & k,l,(gacont(m,kk,k),m=1,3)
- do m=1,3
- gx(m) =ekl*gacont(m,jj,i)
- gx1(m)=eij*gacont(m,kk,k)
- gradxorr(m,i)=gradxorr(m,i)-gx(m)
- gradxorr(m,j)=gradxorr(m,j)+gx(m)
- gradxorr(m,k)=gradxorr(m,k)-gx1(m)
- gradxorr(m,l)=gradxorr(m,l)+gx1(m)
- enddo
- do m=i,j-1
- do ll=1,3
- gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
- enddo
- enddo
- do m=k,l-1
- do ll=1,3
- gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
- enddo
- enddo
- esccorr=-eij*ekl
- return
- end function esccorr
-!-----------------------------------------------------------------------------
- subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
-! This subroutine calculates multi-body contributions to hydrogen-bonding
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-#ifdef MPI
- include "mpif.h"
-! integer :: maxconts !max_cont=maxconts =nres/4
- integer,parameter :: max_dim=26
- integer :: source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
- real(kind=8) :: zapas_recv(max_dim,maxconts,nfgtasks) !(max_dim,maxconts,max_fg_procs)
-!el real(kind=8) :: zapas(max_dim,maxconts,nfgtasks)
-!el common /przechowalnia/ zapas
- integer :: status(MPI_STATUS_SIZE)
- integer,dimension((nres/4)*2) :: req !maxconts*2
- integer :: status_array(MPI_STATUS_SIZE,(nres/4)*2),nn,ireq,ierr
-#endif
-! include 'COMMON.SETUP'
-! include 'COMMON.FFIELD'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.CONTROL'
-! include 'COMMON.LOCAL'
- real(kind=8),dimension(3) :: gx,gx1
- real(kind=8) :: time00,ecorr,ecorr5,ecorr6
- logical :: lprn,ldone
-!el local variables
- integer :: i,j,ii,k,n_corr,n_corr1,i1,num_conti,num_conti1,&
- jj,jp,kk,j1,jp1,jjc,iii,nnn,iproc
-
-! Set lprn=.true. for debugging
- lprn=.false.
-#ifdef MPI
-! maxconts=nres/4
- if(.not.allocated(zapas)) allocate(zapas(max_dim,maxconts,nfgtasks))
- n_corr=0
- n_corr1=0
- if (nfgtasks.le.1) goto 30
- if (lprn) then
- write (iout,'(a)') 'Contact function values before RECEIVE:'
- do i=nnt,nct-2
- write (iout,'(2i3,50(1x,i2,f5.2))') &
- i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),&
- j=1,num_cont_hb(i))
- enddo
- endif
- call flush(iout)
- do i=1,ntask_cont_from
- ncont_recv(i)=0
- enddo
- do i=1,ntask_cont_to
- ncont_sent(i)=0
- enddo
-! write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
-! & ntask_cont_to
-! Make the list of contacts to send to send to other procesors
-! write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
-! call flush(iout)
- do i=iturn3_start,iturn3_end
-! write (iout,*) "make contact list turn3",i," num_cont",
-! & num_cont_hb(i)
- call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
- enddo
- do i=iturn4_start,iturn4_end
-! write (iout,*) "make contact list turn4",i," num_cont",
-! & num_cont_hb(i)
- call add_hb_contact(i,i+3,iturn4_sent_local(1,i))
- enddo
- do ii=1,nat_sent
- i=iat_sent(ii)
-! write (iout,*) "make contact list longrange",i,ii," num_cont",
-! & num_cont_hb(i)
- do j=1,num_cont_hb(i)
- do k=1,4
- jjc=jcont_hb(j,i)
- iproc=iint_sent_local(k,jjc,ii)
-! write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
- if (iproc.gt.0) then
- ncont_sent(iproc)=ncont_sent(iproc)+1
- nn=ncont_sent(iproc)
- zapas(1,nn,iproc)=i
- zapas(2,nn,iproc)=jjc
- zapas(3,nn,iproc)=facont_hb(j,i)
- zapas(4,nn,iproc)=ees0p(j,i)
- zapas(5,nn,iproc)=ees0m(j,i)
- zapas(6,nn,iproc)=gacont_hbr(1,j,i)
- zapas(7,nn,iproc)=gacont_hbr(2,j,i)
- zapas(8,nn,iproc)=gacont_hbr(3,j,i)
- zapas(9,nn,iproc)=gacontm_hb1(1,j,i)
- zapas(10,nn,iproc)=gacontm_hb1(2,j,i)
- zapas(11,nn,iproc)=gacontm_hb1(3,j,i)
- zapas(12,nn,iproc)=gacontp_hb1(1,j,i)
- zapas(13,nn,iproc)=gacontp_hb1(2,j,i)
- zapas(14,nn,iproc)=gacontp_hb1(3,j,i)
- zapas(15,nn,iproc)=gacontm_hb2(1,j,i)
- zapas(16,nn,iproc)=gacontm_hb2(2,j,i)
- zapas(17,nn,iproc)=gacontm_hb2(3,j,i)
- zapas(18,nn,iproc)=gacontp_hb2(1,j,i)
- zapas(19,nn,iproc)=gacontp_hb2(2,j,i)
- zapas(20,nn,iproc)=gacontp_hb2(3,j,i)
- zapas(21,nn,iproc)=gacontm_hb3(1,j,i)
- zapas(22,nn,iproc)=gacontm_hb3(2,j,i)
- zapas(23,nn,iproc)=gacontm_hb3(3,j,i)
- zapas(24,nn,iproc)=gacontp_hb3(1,j,i)
- zapas(25,nn,iproc)=gacontp_hb3(2,j,i)
- zapas(26,nn,iproc)=gacontp_hb3(3,j,i)
- endif
- enddo
- enddo
- enddo
- if (lprn) then
- write (iout,*) &
- "Numbers of contacts to be sent to other processors",&
- (ncont_sent(i),i=1,ntask_cont_to)
- write (iout,*) "Contacts sent"
- do ii=1,ntask_cont_to
- nn=ncont_sent(ii)
- iproc=itask_cont_to(ii)
- write (iout,*) nn," contacts to processor",iproc,&
- " of CONT_TO_COMM group"
- do i=1,nn
- write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
- enddo
- enddo
- call flush(iout)
- endif
- CorrelType=477
- CorrelID=fg_rank+1
- CorrelType1=478
- CorrelID1=nfgtasks+fg_rank+1
- ireq=0
-! Receive the numbers of needed contacts from other processors
- do ii=1,ntask_cont_from
- iproc=itask_cont_from(ii)
- ireq=ireq+1
- call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,&
- FG_COMM,req(ireq),IERR)
- enddo
-! write (iout,*) "IRECV ended"
-! call flush(iout)
-! Send the number of contacts needed by other processors
- do ii=1,ntask_cont_to
- iproc=itask_cont_to(ii)
- ireq=ireq+1
- call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,&
- FG_COMM,req(ireq),IERR)
- enddo
-! write (iout,*) "ISEND ended"
-! write (iout,*) "number of requests (nn)",ireq
- call flush(iout)
- if (ireq.gt.0) &
- call MPI_Waitall(ireq,req,status_array,ierr)
-! write (iout,*)
-! & "Numbers of contacts to be received from other processors",
-! & (ncont_recv(i),i=1,ntask_cont_from)
-! call flush(iout)
-! Receive contacts
- ireq=0
- do ii=1,ntask_cont_from
- iproc=itask_cont_from(ii)
- nn=ncont_recv(ii)
-! write (iout,*) "Receiving",nn," contacts from processor",iproc,
-! & " of CONT_TO_COMM group"
- call flush(iout)
- if (nn.gt.0) then
- ireq=ireq+1
- call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,&
- MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
-! write (iout,*) "ireq,req",ireq,req(ireq)
- endif
- enddo
-! Send the contacts to processors that need them
- do ii=1,ntask_cont_to
- iproc=itask_cont_to(ii)
- nn=ncont_sent(ii)
-! write (iout,*) nn," contacts to processor",iproc,
-! & " of CONT_TO_COMM group"
- if (nn.gt.0) then
- ireq=ireq+1
- call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,&
- iproc,CorrelType1,FG_COMM,req(ireq),IERR)
-! write (iout,*) "ireq,req",ireq,req(ireq)
-! do i=1,nn
-! write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
-! enddo
- endif
- enddo
-! write (iout,*) "number of requests (contacts)",ireq
-! write (iout,*) "req",(req(i),i=1,4)
-! call flush(iout)
- if (ireq.gt.0) &
- call MPI_Waitall(ireq,req,status_array,ierr)
- do iii=1,ntask_cont_from
- iproc=itask_cont_from(iii)
- nn=ncont_recv(iii)
- if (lprn) then
- write (iout,*) "Received",nn," contacts from processor",iproc,&
- " of CONT_FROM_COMM group"
- call flush(iout)
- do i=1,nn
- write(iout,'(2f5.0,4f10.5)')(zapas_recv(j,i,iii),j=1,5)
- enddo
- call flush(iout)
- endif
- do i=1,nn
- ii=zapas_recv(1,i,iii)
-! Flag the received contacts to prevent double-counting
- jj=-zapas_recv(2,i,iii)
-! write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
-! call flush(iout)
- nnn=num_cont_hb(ii)+1
- num_cont_hb(ii)=nnn
- jcont_hb(nnn,ii)=jj
- facont_hb(nnn,ii)=zapas_recv(3,i,iii)
- ees0p(nnn,ii)=zapas_recv(4,i,iii)
- ees0m(nnn,ii)=zapas_recv(5,i,iii)
- gacont_hbr(1,nnn,ii)=zapas_recv(6,i,iii)
- gacont_hbr(2,nnn,ii)=zapas_recv(7,i,iii)
- gacont_hbr(3,nnn,ii)=zapas_recv(8,i,iii)
- gacontm_hb1(1,nnn,ii)=zapas_recv(9,i,iii)
- gacontm_hb1(2,nnn,ii)=zapas_recv(10,i,iii)
- gacontm_hb1(3,nnn,ii)=zapas_recv(11,i,iii)
- gacontp_hb1(1,nnn,ii)=zapas_recv(12,i,iii)
- gacontp_hb1(2,nnn,ii)=zapas_recv(13,i,iii)
- gacontp_hb1(3,nnn,ii)=zapas_recv(14,i,iii)
- gacontm_hb2(1,nnn,ii)=zapas_recv(15,i,iii)
- gacontm_hb2(2,nnn,ii)=zapas_recv(16,i,iii)
- gacontm_hb2(3,nnn,ii)=zapas_recv(17,i,iii)
- gacontp_hb2(1,nnn,ii)=zapas_recv(18,i,iii)
- gacontp_hb2(2,nnn,ii)=zapas_recv(19,i,iii)
- gacontp_hb2(3,nnn,ii)=zapas_recv(20,i,iii)
- gacontm_hb3(1,nnn,ii)=zapas_recv(21,i,iii)
- gacontm_hb3(2,nnn,ii)=zapas_recv(22,i,iii)
- gacontm_hb3(3,nnn,ii)=zapas_recv(23,i,iii)
- gacontp_hb3(1,nnn,ii)=zapas_recv(24,i,iii)
- gacontp_hb3(2,nnn,ii)=zapas_recv(25,i,iii)
- gacontp_hb3(3,nnn,ii)=zapas_recv(26,i,iii)
- enddo
- enddo
- call flush(iout)
- if (lprn) then
- write (iout,'(a)') 'Contact function values after receive:'
- do i=nnt,nct-2
- write (iout,'(2i3,50(1x,i3,f5.2))') &
- i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),&
- j=1,num_cont_hb(i))
- enddo
- call flush(iout)
- endif
- 30 continue
-#endif
- if (lprn) then
- write (iout,'(a)') 'Contact function values:'
- do i=nnt,nct-2
- write (iout,'(2i3,50(1x,i3,f5.2))') &
- i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),&
- j=1,num_cont_hb(i))
- enddo
- endif
- ecorr=0.0D0
-
-! if (.not.allocated(gradcorr)) allocate(gradcorr(3,nres))
-! if (.not.allocated(gradxorr)) allocate(gradxorr(3,nres))
-! Remove the loop below after debugging !!!
- do i=nnt,nct
- do j=1,3
- gradcorr(j,i)=0.0D0
- gradxorr(j,i)=0.0D0
- enddo
- enddo
-! Calculate the local-electrostatic correlation terms
- do i=min0(iatel_s,iturn4_start),max0(iatel_e,iturn3_end)
- i1=i+1
- num_conti=num_cont_hb(i)
- num_conti1=num_cont_hb(i+1)
- do jj=1,num_conti
- j=jcont_hb(jj,i)
- jp=iabs(j)
- do kk=1,num_conti1
- j1=jcont_hb(kk,i1)
- jp1=iabs(j1)
-! write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,&
-! ' jj=',jj,' kk=',kk,"jp=",jp,"jp1",jp1
- if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0 &
- .or. j.lt.0 .and. j1.gt.0) .and. &
- (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
-! Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
-! The system gains extra energy.
- ecorr=ecorr+ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
- 'ecorrh',i,j,ehbcorr(i,jp,i+1,jp1,jj,kk,0.72D0,0.32D0)
- n_corr=n_corr+1
- else if (j1.eq.j) then
-! Contacts I-J and I-(J+1) occur simultaneously.
-! The system loses extra energy.
-! ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
- endif
- enddo ! kk
- do kk=1,num_conti
- j1=jcont_hb(kk,i)
-! write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-! & ' jj=',jj,' kk=',kk
- if (j1.eq.j+1) then
-! Contacts I-J and (I+1)-J occur simultaneously.
-! The system loses extra energy.
-! ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
- endif ! j1==j+1
- enddo ! kk
- enddo ! jj
- enddo ! i
- return
- end subroutine multibody_hb
-!-----------------------------------------------------------------------------
- subroutine add_hb_contact(ii,jj,itask)
-! implicit real*8 (a-h,o-z)
-! include "DIMENSIONS"
-! include "COMMON.IOUNITS"
-! include "COMMON.CONTACTS"
-! integer,parameter :: maxconts=nres/4
- integer,parameter :: max_dim=26
- real(kind=8) :: zapas_recv(max_dim,maxconts,nfgtasks) !(max_dim,maxconts,max_fg_procs)
-! real(kind=8) :: zapas(max_dim,maxconts,nfgtasks)
-! common /przechowalnia/ zapas
- integer :: i,j,ii,jj,iproc,nn,jjc
- integer,dimension(4) :: itask
-! write (iout,*) "itask",itask
- do i=1,2
- iproc=itask(i)
- if (iproc.gt.0) then
- do j=1,num_cont_hb(ii)
- jjc=jcont_hb(j,ii)
-! write (iout,*) "i",ii," j",jj," jjc",jjc
- if (jjc.eq.jj) then
- ncont_sent(iproc)=ncont_sent(iproc)+1
- nn=ncont_sent(iproc)
- zapas(1,nn,iproc)=ii
- zapas(2,nn,iproc)=jjc
- zapas(3,nn,iproc)=facont_hb(j,ii)
- zapas(4,nn,iproc)=ees0p(j,ii)
- zapas(5,nn,iproc)=ees0m(j,ii)
- zapas(6,nn,iproc)=gacont_hbr(1,j,ii)
- zapas(7,nn,iproc)=gacont_hbr(2,j,ii)
- zapas(8,nn,iproc)=gacont_hbr(3,j,ii)
- zapas(9,nn,iproc)=gacontm_hb1(1,j,ii)
- zapas(10,nn,iproc)=gacontm_hb1(2,j,ii)
- zapas(11,nn,iproc)=gacontm_hb1(3,j,ii)
- zapas(12,nn,iproc)=gacontp_hb1(1,j,ii)
- zapas(13,nn,iproc)=gacontp_hb1(2,j,ii)
- zapas(14,nn,iproc)=gacontp_hb1(3,j,ii)
- zapas(15,nn,iproc)=gacontm_hb2(1,j,ii)
- zapas(16,nn,iproc)=gacontm_hb2(2,j,ii)
- zapas(17,nn,iproc)=gacontm_hb2(3,j,ii)
- zapas(18,nn,iproc)=gacontp_hb2(1,j,ii)
- zapas(19,nn,iproc)=gacontp_hb2(2,j,ii)
- zapas(20,nn,iproc)=gacontp_hb2(3,j,ii)
- zapas(21,nn,iproc)=gacontm_hb3(1,j,ii)
- zapas(22,nn,iproc)=gacontm_hb3(2,j,ii)
- zapas(23,nn,iproc)=gacontm_hb3(3,j,ii)
- zapas(24,nn,iproc)=gacontp_hb3(1,j,ii)
- zapas(25,nn,iproc)=gacontp_hb3(2,j,ii)
- zapas(26,nn,iproc)=gacontp_hb3(3,j,ii)
- exit
- endif
- enddo
- endif
- enddo
- return
- end subroutine add_hb_contact
-!-----------------------------------------------------------------------------
- subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
-! This subroutine calculates multi-body contributions to hydrogen-bonding
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
- integer,parameter :: max_dim=70
-#ifdef MPI
- include "mpif.h"
-! integer :: maxconts !max_cont=maxconts=nres/4
- integer :: source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
- real(kind=8) :: zapas_recv(max_dim,maxconts,nfgtasks)
-! real(kind=8) :: zapas(max_dim,maxconts,nfgtasks) !(max_dim,maxconts,max_fg_procs)
-! common /przechowalnia/ zapas
- integer :: status(MPI_STATUS_SIZE),req((nres/4)*2),&
- status_array(MPI_STATUS_SIZE,(nres/4)*2),jjc,iproc,ireq,nn,ind,&
- ierr,iii,nnn
-#endif
-! include 'COMMON.SETUP'
-! include 'COMMON.FFIELD'
-! include 'COMMON.DERIV'
-! include 'COMMON.LOCAL'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.CONTROL'
- real(kind=8),dimension(3) :: gx,gx1
- integer,dimension(nres) :: num_cont_hb_old
- logical :: lprn,ldone
-!EL double precision eello4,eello5,eelo6,eello_turn6
-!EL external eello4,eello5,eello6,eello_turn6
-!el local variables
- integer :: i,ii,j,k,l,jj,kk,ll,mm,n_corr,n_corr1,num_conti,jp,&
- j1,jp1,i1,num_conti1
- real(kind=8) :: sqd1,sqd2,sred_geom,fac_prim1,fac_prim2,fprimcont
- real(kind=8) :: ecorr,ecorr5,ecorr6,eturn6
-
-! Set lprn=.true. for debugging
- lprn=.false.
- eturn6=0.0d0
-#ifdef MPI
-! maxconts=nres/4
- if(.not.allocated(zapas)) allocate(zapas(max_dim,maxconts,nfgtasks))
- do i=1,nres
- num_cont_hb_old(i)=num_cont_hb(i)
- enddo
- n_corr=0
- n_corr1=0
- if (nfgtasks.le.1) goto 30
- if (lprn) then
- write (iout,'(a)') 'Contact function values before RECEIVE:'
- do i=nnt,nct-2
- write (iout,'(2i3,50(1x,i2,f5.2))') &
- i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),&
- j=1,num_cont_hb(i))
- enddo
- endif
- call flush(iout)
- do i=1,ntask_cont_from
- ncont_recv(i)=0
- enddo
- do i=1,ntask_cont_to
- ncont_sent(i)=0
- enddo
-! write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
-! & ntask_cont_to
-! Make the list of contacts to send to send to other procesors
- do i=iturn3_start,iturn3_end
-! write (iout,*) "make contact list turn3",i," num_cont",
-! & num_cont_hb(i)
- call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
- enddo
- do i=iturn4_start,iturn4_end
-! write (iout,*) "make contact list turn4",i," num_cont",
-! & num_cont_hb(i)
- call add_hb_contact_eello(i,i+3,iturn4_sent_local(1,i))
- enddo
- do ii=1,nat_sent
- i=iat_sent(ii)
-! write (iout,*) "make contact list longrange",i,ii," num_cont",
-! & num_cont_hb(i)
- do j=1,num_cont_hb(i)
- do k=1,4
- jjc=jcont_hb(j,i)
- iproc=iint_sent_local(k,jjc,ii)
-! write (iout,*) "i",i," j",j," k",k," jjc",jjc," iproc",iproc
- if (iproc.ne.0) then
- ncont_sent(iproc)=ncont_sent(iproc)+1
- nn=ncont_sent(iproc)
- zapas(1,nn,iproc)=i
- zapas(2,nn,iproc)=jjc
- zapas(3,nn,iproc)=d_cont(j,i)
- ind=3
- do kk=1,3
- ind=ind+1
- zapas(ind,nn,iproc)=grij_hb_cont(kk,j,i)
- enddo
- do kk=1,2
- do ll=1,2
- ind=ind+1
- zapas(ind,nn,iproc)=a_chuj(ll,kk,j,i)
- enddo
- enddo
- do jj=1,5
- do kk=1,3
- do ll=1,2
- do mm=1,2
- ind=ind+1
- zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,i)
- enddo
- enddo
- enddo
- enddo
- endif
- enddo
- enddo
- enddo
- if (lprn) then
- write (iout,*) &
- "Numbers of contacts to be sent to other processors",&
- (ncont_sent(i),i=1,ntask_cont_to)
- write (iout,*) "Contacts sent"
- do ii=1,ntask_cont_to
- nn=ncont_sent(ii)
- iproc=itask_cont_to(ii)
- write (iout,*) nn," contacts to processor",iproc,&
- " of CONT_TO_COMM group"
- do i=1,nn
- write(iout,'(2f5.0,10f10.5)')(zapas(j,i,ii),j=1,10)
- enddo
- enddo
- call flush(iout)
- endif
- CorrelType=477
- CorrelID=fg_rank+1
- CorrelType1=478
- CorrelID1=nfgtasks+fg_rank+1
- ireq=0
-! Receive the numbers of needed contacts from other processors
- do ii=1,ntask_cont_from
- iproc=itask_cont_from(ii)
- ireq=ireq+1
- call MPI_Irecv(ncont_recv(ii),1,MPI_INTEGER,iproc,CorrelType,&
- FG_COMM,req(ireq),IERR)
- enddo
-! write (iout,*) "IRECV ended"
-! call flush(iout)
-! Send the number of contacts needed by other processors
- do ii=1,ntask_cont_to
- iproc=itask_cont_to(ii)
- ireq=ireq+1
- call MPI_Isend(ncont_sent(ii),1,MPI_INTEGER,iproc,CorrelType,&
- FG_COMM,req(ireq),IERR)
- enddo
-! write (iout,*) "ISEND ended"
-! write (iout,*) "number of requests (nn)",ireq
- call flush(iout)
- if (ireq.gt.0) &
- call MPI_Waitall(ireq,req,status_array,ierr)
-! write (iout,*)
-! & "Numbers of contacts to be received from other processors",
-! & (ncont_recv(i),i=1,ntask_cont_from)
-! call flush(iout)
-! Receive contacts
- ireq=0
- do ii=1,ntask_cont_from
- iproc=itask_cont_from(ii)
- nn=ncont_recv(ii)
-! write (iout,*) "Receiving",nn," contacts from processor",iproc,
-! & " of CONT_TO_COMM group"
- call flush(iout)
- if (nn.gt.0) then
- ireq=ireq+1
- call MPI_Irecv(zapas_recv(1,1,ii),nn*max_dim,&
- MPI_DOUBLE_PRECISION,iproc,CorrelType1,FG_COMM,req(ireq),IERR)
-! write (iout,*) "ireq,req",ireq,req(ireq)
- endif
- enddo
-! Send the contacts to processors that need them
- do ii=1,ntask_cont_to
- iproc=itask_cont_to(ii)
- nn=ncont_sent(ii)
-! write (iout,*) nn," contacts to processor",iproc,
-! & " of CONT_TO_COMM group"
- if (nn.gt.0) then
- ireq=ireq+1
- call MPI_Isend(zapas(1,1,ii),nn*max_dim,MPI_DOUBLE_PRECISION,&
- iproc,CorrelType1,FG_COMM,req(ireq),IERR)
-! write (iout,*) "ireq,req",ireq,req(ireq)
-! do i=1,nn
-! write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
-! enddo
- endif
- enddo
-! write (iout,*) "number of requests (contacts)",ireq
-! write (iout,*) "req",(req(i),i=1,4)
-! call flush(iout)
- if (ireq.gt.0) &
- call MPI_Waitall(ireq,req,status_array,ierr)
- do iii=1,ntask_cont_from
- iproc=itask_cont_from(iii)
- nn=ncont_recv(iii)
- if (lprn) then
- write (iout,*) "Received",nn," contacts from processor",iproc,&
- " of CONT_FROM_COMM group"
- call flush(iout)
- do i=1,nn
- write(iout,'(2f5.0,10f10.5)')(zapas_recv(j,i,iii),j=1,10)
- enddo
- call flush(iout)
- endif
- do i=1,nn
- ii=zapas_recv(1,i,iii)
-! Flag the received contacts to prevent double-counting
- jj=-zapas_recv(2,i,iii)
-! write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
-! call flush(iout)
- nnn=num_cont_hb(ii)+1
- num_cont_hb(ii)=nnn
- jcont_hb(nnn,ii)=jj
- d_cont(nnn,ii)=zapas_recv(3,i,iii)
- ind=3
- do kk=1,3
- ind=ind+1
- grij_hb_cont(kk,nnn,ii)=zapas_recv(ind,i,iii)
- enddo
- do kk=1,2
- do ll=1,2
- ind=ind+1
- a_chuj(ll,kk,nnn,ii)=zapas_recv(ind,i,iii)
- enddo
- enddo
- do jj=1,5
- do kk=1,3
- do ll=1,2
- do mm=1,2
- ind=ind+1
- a_chuj_der(mm,ll,kk,jj,nnn,ii)=zapas_recv(ind,i,iii)
- enddo
- enddo
- enddo
- enddo
- enddo
- enddo
- call flush(iout)
- if (lprn) then
- write (iout,'(a)') 'Contact function values after receive:'
- do i=nnt,nct-2
- write (iout,'(2i3,50(1x,i3,5f6.3))') &
- i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),&
- ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
- enddo
- call flush(iout)
- endif
- 30 continue
-#endif
- if (lprn) then
- write (iout,'(a)') 'Contact function values:'
- do i=nnt,nct-2
- write (iout,'(2i3,50(1x,i2,5f6.3))') &
- i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),&
- ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
- enddo
- endif
- ecorr=0.0D0
- ecorr5=0.0d0
- ecorr6=0.0d0
-
-! if (.not.allocated(gradcorr)) allocate(gradcorr(3,nres))
-! if (.not.allocated(gradxorr)) allocate(gradxorr(3,nres))
-! Remove the loop below after debugging !!!
- do i=nnt,nct
- do j=1,3
- gradcorr(j,i)=0.0D0
- gradxorr(j,i)=0.0D0
- enddo
- enddo
-! Calculate the dipole-dipole interaction energies
- if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
- do i=iatel_s,iatel_e+1
- num_conti=num_cont_hb(i)
- do jj=1,num_conti
- j=jcont_hb(jj,i)
-#ifdef MOMENT
- call dipole(i,j,jj)
-#endif
- enddo
- enddo
- endif
-! Calculate the local-electrostatic correlation terms
-! write (iout,*) "gradcorr5 in eello5 before loop"
-! do iii=1,nres
-! write (iout,'(i5,3f10.5)')
-! & iii,(gradcorr5(jjj,iii),jjj=1,3)
-! enddo
- do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
-! write (iout,*) "corr loop i",i
- i1=i+1
- num_conti=num_cont_hb(i)
- num_conti1=num_cont_hb(i+1)
- do jj=1,num_conti
- j=jcont_hb(jj,i)
- jp=iabs(j)
- do kk=1,num_conti1
- j1=jcont_hb(kk,i1)
- jp1=iabs(j1)
-! write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-! & ' jj=',jj,' kk=',kk
-! if (j1.eq.j+1 .or. j1.eq.j-1) then
- if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0 &
- .or. j.lt.0 .and. j1.gt.0) .and. &
- (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
-! Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
-! The system gains extra energy.
- n_corr=n_corr+1
- sqd1=dsqrt(d_cont(jj,i))
- sqd2=dsqrt(d_cont(kk,i1))
- sred_geom = sqd1*sqd2
- IF (sred_geom.lt.cutoff_corr) THEN
- call gcont(sred_geom,r0_corr,1.0D0,delt_corr,&
- ekont,fprimcont)
-!d write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
-!d & ' jj=',jj,' kk=',kk
- fac_prim1=0.5d0*sqd2/sqd1*fprimcont
- fac_prim2=0.5d0*sqd1/sqd2*fprimcont
- do l=1,3
- g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
- g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
- enddo
- n_corr1=n_corr1+1
-!d write (iout,*) 'sred_geom=',sred_geom,
-!d & ' ekont=',ekont,' fprim=',fprimcont,
-!d & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
-!d write (iout,*) "g_contij",g_contij
-!d write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
-!d write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
- call calc_eello(i,jp,i+1,jp1,jj,kk)
- if (wcorr4.gt.0.0d0) &
- ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
- if (energy_dec.and.wcorr4.gt.0.0d0) &
- write (iout,'(a6,4i5,0pf7.3)') &
- 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
-! write (iout,*) "gradcorr5 before eello5"
-! do iii=1,nres
-! write (iout,'(i5,3f10.5)')
-! & iii,(gradcorr5(jjj,iii),jjj=1,3)
-! enddo
- if (wcorr5.gt.0.0d0) &
- ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
-! write (iout,*) "gradcorr5 after eello5"
-! do iii=1,nres
-! write (iout,'(i5,3f10.5)')
-! & iii,(gradcorr5(jjj,iii),jjj=1,3)
-! enddo
- if (energy_dec.and.wcorr5.gt.0.0d0) &
- write (iout,'(a6,4i5,0pf7.3)') &
- 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
-!d write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
-!d write(2,*)'ijkl',i,jp,i+1,jp1
- if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3 &
- .or. wturn6.eq.0.0d0))then
-!d write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
- ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
- if (energy_dec) write (iout,'(a6,4i5,0pf7.3)') &
- 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
-!d write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
-!d & 'ecorr6=',ecorr6
-!d write (iout,'(4e15.5)') sred_geom,
-!d & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
-!d & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
-!d & dabs(eello6(i,jp,i+1,jp1,jj,kk))
- else if (wturn6.gt.0.0d0 &
- .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
-!d write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
- eturn6=eturn6+eello_turn6(i,jj,kk)
- if (energy_dec) write (iout,'(a6,4i5,0pf7.3)') &
- 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
-!d write (2,*) 'multibody_eello:eturn6',eturn6
- endif
- ENDIF
-1111 continue
- endif
- enddo ! kk
- enddo ! jj
- enddo ! i
- do i=1,nres
- num_cont_hb(i)=num_cont_hb_old(i)
- enddo
-! write (iout,*) "gradcorr5 in eello5"
-! do iii=1,nres
-! write (iout,'(i5,3f10.5)')
-! & iii,(gradcorr5(jjj,iii),jjj=1,3)
-! enddo
- return
- end subroutine multibody_eello
-!-----------------------------------------------------------------------------
- subroutine add_hb_contact_eello(ii,jj,itask)
-! implicit real*8 (a-h,o-z)
-! include "DIMENSIONS"
-! include "COMMON.IOUNITS"
-! include "COMMON.CONTACTS"
-! integer,parameter :: maxconts=nres/4
- integer,parameter :: max_dim=70
- real(kind=8) :: zapas_recv(max_dim,maxconts,nfgtasks)
-! real(kind=8) :: zapas(max_dim,maxconts,nfgtasks) !(max_dim,maxconts,max_fg_procs)
-! common /przechowalnia/ zapas
-
- integer :: i,j,ii,jj,iproc,nn,ind,jjc,kk,ll,mm
- integer,dimension(4) ::itask
-! write (iout,*) "itask",itask
- do i=1,2
- iproc=itask(i)
- if (iproc.gt.0) then
- do j=1,num_cont_hb(ii)
- jjc=jcont_hb(j,ii)
-! write (iout,*) "send turns i",ii," j",jj," jjc",jjc
- if (jjc.eq.jj) then
- ncont_sent(iproc)=ncont_sent(iproc)+1
- nn=ncont_sent(iproc)
- zapas(1,nn,iproc)=ii
- zapas(2,nn,iproc)=jjc
- zapas(3,nn,iproc)=d_cont(j,ii)
- ind=3
- do kk=1,3
- ind=ind+1
- zapas(ind,nn,iproc)=grij_hb_cont(kk,j,ii)
- enddo
- do kk=1,2
- do ll=1,2
- ind=ind+1
- zapas(ind,nn,iproc)=a_chuj(ll,kk,j,ii)
- enddo
- enddo
- do jj=1,5
- do kk=1,3
- do ll=1,2
- do mm=1,2
- ind=ind+1
- zapas(ind,nn,iproc)=a_chuj_der(mm,ll,kk,jj,j,ii)
- enddo
- enddo
- enddo
- enddo
- exit
- endif
- enddo
- endif
- enddo
- return
- end subroutine add_hb_contact_eello
-!-----------------------------------------------------------------------------
- real(kind=8) function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
- real(kind=8),dimension(3) :: gx,gx1
- logical :: lprn
-!el local variables
- integer :: i,j,k,l,jj,kk,ll
- real(kind=8) :: coeffp,coeffm,eij,ekl,ees0pij,ees0pkl,ees0mij,&
- ees0mkl,ees,coeffpees0pij,coeffmees0mij,&
- coeffpees0pkl,coeffmees0mkl,gradlongij,gradlongkl
-
- lprn=.false.
- eij=facont_hb(jj,i)
- ekl=facont_hb(kk,k)
- ees0pij=ees0p(jj,i)
- ees0pkl=ees0p(kk,k)
- ees0mij=ees0m(jj,i)
- ees0mkl=ees0m(kk,k)
- ekont=eij*ekl
- ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
-!d ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
-! Following 4 lines for diagnostics.
-!d ees0pkl=0.0D0
-!d ees0pij=1.0D0
-!d ees0mkl=0.0D0
-!d ees0mij=1.0D0
-! write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
-! & 'Contacts ',i,j,
-! & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
-! & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
-! & 'gradcorr_long'
-! Calculate the multi-body contribution to energy.
-! ecorr=ecorr+ekont*ees
-! Calculate multi-body contributions to the gradient.
- coeffpees0pij=coeffp*ees0pij
- coeffmees0mij=coeffm*ees0mij
- coeffpees0pkl=coeffp*ees0pkl
- coeffmees0mkl=coeffm*ees0mkl
- do ll=1,3
-!grad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
- gradcorr(ll,i)=gradcorr(ll,i) & !+0.5d0*ghalfi
- -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+ &
- coeffmees0mkl*gacontm_hb1(ll,jj,i))
- gradcorr(ll,j)=gradcorr(ll,j) & !+0.5d0*ghalfi
- -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+ &
- coeffmees0mkl*gacontm_hb2(ll,jj,i))
-!grad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
- gradcorr(ll,k)=gradcorr(ll,k) & !+0.5d0*ghalfk
- -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+&
- coeffmees0mij*gacontm_hb1(ll,kk,k))
- gradcorr(ll,l)=gradcorr(ll,l) & !+0.5d0*ghalfk
- -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+ &
- coeffmees0mij*gacontm_hb2(ll,kk,k))
- gradlongij=ees*ekl*gacont_hbr(ll,jj,i)- &
- ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+ &
- coeffmees0mkl*gacontm_hb3(ll,jj,i))
- gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
- gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
- gradlongkl=ees*eij*gacont_hbr(ll,kk,k)- &
- ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+ &
- coeffmees0mij*gacontm_hb3(ll,kk,k))
- gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
- gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
-! write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
- enddo
-! write (iout,*)
-!grad do m=i+1,j-1
-!grad do ll=1,3
-!grad gradcorr(ll,m)=gradcorr(ll,m)+
-!grad & ees*ekl*gacont_hbr(ll,jj,i)-
-!grad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
-!grad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
-!grad enddo
-!grad enddo
-!grad do m=k+1,l-1
-!grad do ll=1,3
-!grad gradcorr(ll,m)=gradcorr(ll,m)+
-!grad & ees*eij*gacont_hbr(ll,kk,k)-
-!grad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
-!grad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
-!grad enddo
-!grad enddo
-! write (iout,*) "ehbcorr",ekont*ees
- ehbcorr=ekont*ees
- return
- end function ehbcorr
-#ifdef MOMENT
-!-----------------------------------------------------------------------------
- subroutine dipole(i,j,jj)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.FFIELD'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
- real(kind=8),dimension(2,2) :: dipi,dipj,auxmat
- real(kind=8),dimension(2) :: dipderi,dipderj,auxvec
- integer :: i,j,jj,iii,jjj,kkk,lll,iti1,itj1
-
- allocate(dip(4,maxconts,nres),dipderg(4,maxconts,nres))
- allocate(dipderx(3,5,4,maxconts,nres))
-!
-
- iti1 = itortyp(itype(i+1))
- if (j.lt.nres-1) then
- itj1 = itortyp(itype(j+1))
- else
- itj1=ntortyp+1
- endif
- do iii=1,2
- dipi(iii,1)=Ub2(iii,i)
- dipderi(iii)=Ub2der(iii,i)
- dipi(iii,2)=b1(iii,iti1)
- dipj(iii,1)=Ub2(iii,j)
- dipderj(iii)=Ub2der(iii,j)
- dipj(iii,2)=b1(iii,itj1)
- enddo
- kkk=0
- do iii=1,2
- call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
- do jjj=1,2
- kkk=kkk+1
- dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
- enddo
- enddo
- do kkk=1,5
- do lll=1,3
- mmm=0
- do iii=1,2
- call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),&
- auxvec(1))
- do jjj=1,2
- mmm=mmm+1
- dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
- enddo
- enddo
- enddo
- enddo
- call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
- call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
- do iii=1,2
- dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
- enddo
- call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
- do iii=1,2
- dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
- enddo
- return
- end subroutine dipole
-#endif
-!-----------------------------------------------------------------------------
- subroutine calc_eello(i,j,k,l,jj,kk)
-!
-! This subroutine computes matrices and vectors needed to calculate
-! the fourth-, fifth-, and sixth-order local-electrostatic terms.
-!
- use comm_kut
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
-! include 'COMMON.FFIELD'
- real(kind=8),dimension(2,2) :: aa1,aa2,aa1t,aa2t,auxmat
- real(kind=8),dimension(2,2,3,5) :: aa1tder,aa2tder
- integer :: i,j,k,l,jj,kk,iii,jjj,kkk,lll,iti,itk1,itj,itl,itl1,&
- itj1
-!el logical :: lprn
-!el common /kutas/ lprn
-!d write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
-!d & ' jj=',jj,' kk=',kk
-!d if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
-!d write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
-!d write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
- do iii=1,2
- do jjj=1,2
- aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
- aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
- enddo
- enddo
- call transpose2(aa1(1,1),aa1t(1,1))
- call transpose2(aa2(1,1),aa2t(1,1))
- do kkk=1,5
- do lll=1,3
- call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),&
- aa1tder(1,1,lll,kkk))
- call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),&
- aa2tder(1,1,lll,kkk))
- enddo
- enddo
- if (l.eq.j+1) then
-! parallel orientation of the two CA-CA-CA frames.
- if (i.gt.1) then
- iti=itortyp(itype(i))
- else
- iti=ntortyp+1
- endif
- itk1=itortyp(itype(k+1))
- itj=itortyp(itype(j))
- if (l.lt.nres-1) then
- itl1=itortyp(itype(l+1))
- else
- itl1=ntortyp+1
- endif
-! A1 kernel(j+1) A2T
-!d do iii=1,2
-!d write (iout,'(3f10.5,5x,3f10.5)')
-!d & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
-!d enddo
- call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),&
- aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),&
- AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
-! Following matrices are needed only for 6-th order cumulants
- IF (wcorr6.gt.0.0d0) THEN
- call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),&
- aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),&
- AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
- call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),&
- aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),&
- Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),&
- ADtEAderx(1,1,1,1,1,1))
- lprn=.false.
- call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),&
- aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),&
- DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),&
- ADtEA1derx(1,1,1,1,1,1))
- ENDIF
-! End 6-th order cumulants
-!d lprn=.false.
-!d if (lprn) then
-!d write (2,*) 'In calc_eello6'
-!d do iii=1,2
-!d write (2,*) 'iii=',iii
-!d do kkk=1,5
-!d write (2,*) 'kkk=',kkk
-!d do jjj=1,2
-!d write (2,'(3(2f10.5),5x)')
-!d & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
-!d enddo
-!d enddo
-!d enddo
-!d endif
- call transpose2(EUgder(1,1,k),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
- call transpose2(EUg(1,1,k),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
- call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),&
- EAEAderx(1,1,lll,kkk,iii,1))
- enddo
- enddo
- enddo
-! A1T kernel(i+1) A2
- call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),&
- a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),&
- AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
-! Following matrices are needed only for 6-th order cumulants
- IF (wcorr6.gt.0.0d0) THEN
- call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),&
- a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),&
- AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
- call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),&
- a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),&
- Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),&
- ADtEAderx(1,1,1,1,1,2))
- call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),&
- a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),&
- DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),&
- ADtEA1derx(1,1,1,1,1,2))
- ENDIF
-! End 6-th order cumulants
- call transpose2(EUgder(1,1,l),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
- call transpose2(EUg(1,1,l),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
- call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),&
- EAEAderx(1,1,lll,kkk,iii,2))
- enddo
- enddo
- enddo
-! AEAb1 and AEAb2
-! Calculate the vectors and their derivatives in virtual-bond dihedral angles.
-! They are needed only when the fifth- or the sixth-order cumulants are
-! indluded.
- IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
- call transpose2(AEA(1,1,1),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
- call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
- call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
- call transpose2(AEAderg(1,1,1),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
- call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
- call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
- call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
- call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
- call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
- call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
- call transpose2(AEA(1,1,2),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2))
- call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
- call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
- call transpose2(AEAderg(1,1,2),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2))
- call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
- call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2))
- call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2))
- call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
- call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
- call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
-! Calculate the Cartesian derivatives of the vectors.
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,iti),&
- AEAb1derx(1,lll,kkk,iii,1,1))
- call matvec2(auxmat(1,1),Ub2(1,i),&
- AEAb2derx(1,lll,kkk,iii,1,1))
- call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),&
- AEAb1derx(1,lll,kkk,iii,2,1))
- call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),&
- AEAb2derx(1,lll,kkk,iii,2,1))
- call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,itj),&
- AEAb1derx(1,lll,kkk,iii,1,2))
- call matvec2(auxmat(1,1),Ub2(1,j),&
- AEAb2derx(1,lll,kkk,iii,1,2))
- call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1),&
- AEAb1derx(1,lll,kkk,iii,2,2))
- call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),&
- AEAb2derx(1,lll,kkk,iii,2,2))
- enddo
- enddo
- enddo
- ENDIF
-! End vectors
- else
-! Antiparallel orientation of the two CA-CA-CA frames.
- if (i.gt.1) then
- iti=itortyp(itype(i))
- else
- iti=ntortyp+1
- endif
- itk1=itortyp(itype(k+1))
- itl=itortyp(itype(l))
- itj=itortyp(itype(j))
- if (j.lt.nres-1) then
- itj1=itortyp(itype(j+1))
- else
- itj1=ntortyp+1
- endif
-! A2 kernel(j-1)T A1T
- call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),&
- aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),&
- AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
-! Following matrices are needed only for 6-th order cumulants
- IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and. &
- j.eq.i+4 .and. l.eq.i+3)) THEN
- call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),&
- aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),&
- AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
- call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),&
- aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),&
- Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),&
- ADtEAderx(1,1,1,1,1,1))
- call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),&
- aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),&
- DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),&
- ADtEA1derx(1,1,1,1,1,1))
- ENDIF
-! End 6-th order cumulants
- call transpose2(EUgder(1,1,k),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
- call transpose2(EUg(1,1,k),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
- call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),&
- EAEAderx(1,1,lll,kkk,iii,1))
- enddo
- enddo
- enddo
-! A2T kernel(i+1)T A1
- call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),&
- a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),&
- AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
-! Following matrices are needed only for 6-th order cumulants
- IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and. &
- j.eq.i+4 .and. l.eq.i+3)) THEN
- call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),&
- a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),&
- AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
- call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),&
- a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),&
- Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),&
- ADtEAderx(1,1,1,1,1,2))
- call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),&
- a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),&
- DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),&
- ADtEA1derx(1,1,1,1,1,2))
- ENDIF
-! End 6-th order cumulants
- call transpose2(EUgder(1,1,j),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
- call transpose2(EUg(1,1,j),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
- call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),&
- EAEAderx(1,1,lll,kkk,iii,2))
- enddo
- enddo
- enddo
-! AEAb1 and AEAb2
-! Calculate the vectors and their derivatives in virtual-bond dihedral angles.
-! They are needed only when the fifth- or the sixth-order cumulants are
-! indluded.
- IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or. &
- (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
- call transpose2(AEA(1,1,1),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1))
- call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
- call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
- call transpose2(AEAderg(1,1,1),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1))
- call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
- call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1))
- call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1))
- call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
- call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
- call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
- call transpose2(AEA(1,1,2),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2))
- call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
- call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
- call transpose2(AEAderg(1,1,2),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2))
- call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
- call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2))
- call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2))
- call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
- call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
- call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
-! Calculate the Cartesian derivatives of the vectors.
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,iti),&
- AEAb1derx(1,lll,kkk,iii,1,1))
- call matvec2(auxmat(1,1),Ub2(1,i),&
- AEAb2derx(1,lll,kkk,iii,1,1))
- call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1),&
- AEAb1derx(1,lll,kkk,iii,2,1))
- call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),&
- AEAb2derx(1,lll,kkk,iii,2,1))
- call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
- call matvec2(auxmat(1,1),b1(1,itl),&
- AEAb1derx(1,lll,kkk,iii,1,2))
- call matvec2(auxmat(1,1),Ub2(1,l),&
- AEAb2derx(1,lll,kkk,iii,1,2))
- call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1),&
- AEAb1derx(1,lll,kkk,iii,2,2))
- call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),&
- AEAb2derx(1,lll,kkk,iii,2,2))
- enddo
- enddo
- enddo
- ENDIF
-! End vectors
- endif
- return
- end subroutine calc_eello
-!-----------------------------------------------------------------------------
- subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,KK,KKderg,AKA,AKAderg,AKAderx)
- use comm_kut
- implicit none
- integer :: nderg
- logical :: transp
- real(kind=8),dimension(2,2) :: aa1,aa2t,KK,AKA
- real(kind=8),dimension(2,2,3,5) :: aa1derx,aa2tderx
- real(kind=8),dimension(2,2,3,5,2) :: AKAderx
- real(kind=8),dimension(2,2,nderg) :: KKderg,AKAderg
- integer :: iii,kkk,lll
- integer :: jjj,mmm
-!el logical :: lprn
-!el common /kutas/ lprn
- call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
- do iii=1,nderg
- call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,&
- AKAderg(1,1,iii))
- enddo
-!d if (lprn) write (2,*) 'In kernel'
- do kkk=1,5
-!d if (lprn) write (2,*) 'kkk=',kkk
- do lll=1,3
- call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),&
- KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
-!d if (lprn) then
-!d write (2,*) 'lll=',lll
-!d write (2,*) 'iii=1'
-!d do jjj=1,2
-!d write (2,'(3(2f10.5),5x)')
-!d & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
-!d enddo
-!d endif
- call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),&
- KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
-!d if (lprn) then
-!d write (2,*) 'lll=',lll
-!d write (2,*) 'iii=2'
-!d do jjj=1,2
-!d write (2,'(3(2f10.5),5x)')
-!d & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
-!d enddo
-!d endif
- enddo
- enddo
- return
- end subroutine kernel
-!-----------------------------------------------------------------------------
- real(kind=8) function eello4(i,j,k,l,jj,kk)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
- real(kind=8),dimension(2,2) :: pizda
- real(kind=8),dimension(3) :: ggg1,ggg2
- real(kind=8) :: eel4,glongij,glongkl
- integer :: i,j,k,l,jj,kk,iii,kkk,lll,j1,j2,l1,l2,ll
-!d if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
-!d eello4=0.0d0
-!d return
-!d endif
-!d print *,'eello4:',i,j,k,l,jj,kk
-!d write (2,*) 'i',i,' j',j,' k',k,' l',l
-!d call checkint4(i,j,k,l,jj,kk,eel4_num)
-!old eij=facont_hb(jj,i)
-!old ekl=facont_hb(kk,k)
-!old ekont=eij*ekl
- eel4=-EAEA(1,1,1)-EAEA(2,2,1)
-!d eel41=-EAEA(1,1,2)-EAEA(2,2,2)
- gcorr_loc(k-1)=gcorr_loc(k-1) &
- -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
- if (l.eq.j+1) then
- gcorr_loc(l-1)=gcorr_loc(l-1) &
- -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
- else
- gcorr_loc(j-1)=gcorr_loc(j-1) &
- -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
- endif
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1) &
- -EAEAderx(2,2,lll,kkk,iii,1)
-!d derx(lll,kkk,iii)=0.0d0
- enddo
- enddo
- enddo
-!d gcorr_loc(l-1)=0.0d0
-!d gcorr_loc(j-1)=0.0d0
-!d gcorr_loc(k-1)=0.0d0
-!d eel4=1.0d0
-!d write (iout,*)'Contacts have occurred for peptide groups',
-!d & i,j,' fcont:',eij,' eij',' and ',k,l,
-!d & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
- if (j.lt.nres-1) then
- j1=j+1
- j2=j-1
- else
- j1=j-1
- j2=j-2
- endif
- if (l.lt.nres-1) then
- l1=l+1
- l2=l-1
- else
- l1=l-1
- l2=l-2
- endif
- do ll=1,3
-!grad ggg1(ll)=eel4*g_contij(ll,1)
-!grad ggg2(ll)=eel4*g_contij(ll,2)
- glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
- glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
-!grad ghalf=0.5d0*ggg1(ll)
- gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
- gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
- gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
- gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
- gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
- gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
-!grad ghalf=0.5d0*ggg2(ll)
- gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
- gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
- gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
- gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
- gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
- gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
- enddo
-!grad do m=i+1,j-1
-!grad do ll=1,3
-!grad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
-!grad enddo
-!grad enddo
-!grad do m=k+1,l-1
-!grad do ll=1,3
-!grad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
-!grad enddo
-!grad enddo
-!grad do m=i+2,j2
-!grad do ll=1,3
-!grad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
-!grad enddo
-!grad enddo
-!grad do m=k+2,l2
-!grad do ll=1,3
-!grad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
-!grad enddo
-!grad enddo
-!d do iii=1,nres-3
-!d write (2,*) iii,gcorr_loc(iii)
-!d enddo
- eello4=ekont*eel4
-!d write (2,*) 'ekont',ekont
-!d write (iout,*) 'eello4',ekont*eel4
- return
- end function eello4
-!-----------------------------------------------------------------------------
- real(kind=8) function eello5(i,j,k,l,jj,kk)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
- real(kind=8),dimension(2,2) :: pizda,auxmat,auxmat1
- real(kind=8),dimension(2) :: vv
- real(kind=8),dimension(3) :: ggg1,ggg2
- real(kind=8) :: eello5_1,eello5_2,eello5_3,eello5_4,eel5
- real(kind=8) :: gradcorr5ij,gradcorr5kl,ghalf
- integer :: i,j,k,l,jj,kk,itk,itl,itj,iii,kkk,lll,j1,j2,l1,l2,ll
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-! C
-! Parallel chains C
-! C
-! o o o o C
-! /l\ / \ \ / \ / \ / C
-! / \ / \ \ / \ / \ / C
-! j| o |l1 | o | o| o | | o |o C
-! \ |/k\| |/ \| / |/ \| |/ \| C
-! \i/ \ / \ / / \ / \ C
-! o k1 o C
-! (I) (II) (III) (IV) C
-! C
-! eello5_1 eello5_2 eello5_3 eello5_4 C
-! C
-! Antiparallel chains C
-! C
-! o o o o C
-! /j\ / \ \ / \ / \ / C
-! / \ / \ \ / \ / \ / C
-! j1| o |l | o | o| o | | o |o C
-! \ |/k\| |/ \| / |/ \| |/ \| C
-! \i/ \ / \ / / \ / \ C
-! o k1 o C
-! (I) (II) (III) (IV) C
-! C
-! eello5_1 eello5_2 eello5_3 eello5_4 C
-! C
-! o denotes a local interaction, vertical lines an electrostatic interaction. C
-! C
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-!d if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
-!d eello5=0.0d0
-!d return
-!d endif
-!d write (iout,*)
-!d & 'EELLO5: Contacts have occurred for peptide groups',i,j,
-!d & ' and',k,l
- itk=itortyp(itype(k))
- itl=itortyp(itype(l))
- itj=itortyp(itype(j))
- eello5_1=0.0d0
- eello5_2=0.0d0
- eello5_3=0.0d0
- eello5_4=0.0d0
-!d call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
-!d & eel5_3_num,eel5_4_num)
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- derx(lll,kkk,iii)=0.0d0
- enddo
- enddo
- enddo
-!d eij=facont_hb(jj,i)
-!d ekl=facont_hb(kk,k)
-!d ekont=eij*ekl
-!d write (iout,*)'Contacts have occurred for peptide groups',
-!d & i,j,' fcont:',eij,' eij',' and ',k,l
-!d goto 1111
-! Contribution from the graph I.
-!d write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
-!d write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
- call transpose2(EUg(1,1,k),auxmat(1,1))
- call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,i))
-! Explicit gradient in virtual-dihedral angles.
- if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1) &
- +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k)) &
- +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
- call transpose2(EUgder(1,1,k),auxmat1(1,1))
- call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- g_corr5_loc(k-1)=g_corr5_loc(k-1) &
- +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
- call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- if (l.eq.j+1) then
- if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1) &
- +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
- else
- if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1) &
- +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
- endif
-! Cartesian gradient
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),&
- pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- derx(lll,kkk,iii)=derx(lll,kkk,iii) &
- +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,i))
- enddo
- enddo
- enddo
-! goto 1112
-!1111 continue
-! Contribution from graph II
- call transpose2(EE(1,1,itk),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk)) &
- -0.5d0*scalar2(vv(1),Ctobr(1,k))
-! Explicit gradient in virtual-dihedral angles.
- g_corr5_loc(k-1)=g_corr5_loc(k-1) &
- -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
- call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- if (l.eq.j+1) then
- g_corr5_loc(l-1)=g_corr5_loc(l-1) &
- +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk)) &
- -0.5d0*scalar2(vv(1),Ctobr(1,k)))
- else
- g_corr5_loc(j-1)=g_corr5_loc(j-1) &
- +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk)) &
- -0.5d0*scalar2(vv(1),Ctobr(1,k)))
- endif
-! Cartesian gradient
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),&
- pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- derx(lll,kkk,iii)=derx(lll,kkk,iii) &
- +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk)) &
- -0.5d0*scalar2(vv(1),Ctobr(1,k))
- enddo
- enddo
- enddo
-!d goto 1112
-!d1111 continue
- if (l.eq.j+1) then
-!d goto 1110
-! Parallel orientation
-! Contribution from graph III
- call transpose2(EUg(1,1,l),auxmat(1,1))
- call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,j))
-! Explicit gradient in virtual-dihedral angles.
- g_corr5_loc(j-1)=g_corr5_loc(j-1) &
- +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l)) &
- +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
- call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- g_corr5_loc(k-1)=g_corr5_loc(k-1) &
- +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
- call transpose2(EUgder(1,1,l),auxmat1(1,1))
- call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- g_corr5_loc(l-1)=g_corr5_loc(l-1) &
- +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
-! Cartesian gradient
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),&
- pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- derx(lll,kkk,iii)=derx(lll,kkk,iii) &
- +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,j))
- enddo
- enddo
- enddo
-!d goto 1112
-! Contribution from graph IV
-!d1110 continue
- call transpose2(EE(1,1,itl),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl)) &
- -0.5d0*scalar2(vv(1),Ctobr(1,l))
-! Explicit gradient in virtual-dihedral angles.
- g_corr5_loc(l-1)=g_corr5_loc(l-1) &
- -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
- call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- g_corr5_loc(k-1)=g_corr5_loc(k-1) &
- +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl)) &
- -0.5d0*scalar2(vv(1),Ctobr(1,l)))
-! Cartesian gradient
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),&
- pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- derx(lll,kkk,iii)=derx(lll,kkk,iii) &
- +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl)) &
- -0.5d0*scalar2(vv(1),Ctobr(1,l))
- enddo
- enddo
- enddo
- else
-! Antiparallel orientation
-! Contribution from graph III
-! goto 1110
- call transpose2(EUg(1,1,j),auxmat(1,1))
- call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,l))
-! Explicit gradient in virtual-dihedral angles.
- g_corr5_loc(l-1)=g_corr5_loc(l-1) &
- +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j)) &
- +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
- call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- g_corr5_loc(k-1)=g_corr5_loc(k-1) &
- +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
- call transpose2(EUgder(1,1,j),auxmat1(1,1))
- call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- g_corr5_loc(j-1)=g_corr5_loc(j-1) &
- +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
-! Cartesian gradient
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),&
- pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii) &
- +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j)) &
- +0.5d0*scalar2(vv(1),Dtobr2(1,l))
- enddo
- enddo
- enddo
-!d goto 1112
-! Contribution from graph IV
-1110 continue
- call transpose2(EE(1,1,itj),auxmat(1,1))
- call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj)) &
- -0.5d0*scalar2(vv(1),Ctobr(1,j))
-! Explicit gradient in virtual-dihedral angles.
- g_corr5_loc(j-1)=g_corr5_loc(j-1) &
- -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
- call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- g_corr5_loc(k-1)=g_corr5_loc(k-1) &
- +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj)) &
- -0.5d0*scalar2(vv(1),Ctobr(1,j)))
-! Cartesian gradient
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),&
- pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii) &
- +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj)) &
- -0.5d0*scalar2(vv(1),Ctobr(1,j))
- enddo
- enddo
- enddo
- endif
-1112 continue
- eel5=eello5_1+eello5_2+eello5_3+eello5_4
-!d if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
-!d write (2,*) 'ijkl',i,j,k,l
-!d write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
-!d & ' eello5_3',eello5_3,' eello5_4',eello5_4
-!d endif
-!d write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
-!d write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
-!d write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
-!d write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
- if (j.lt.nres-1) then
- j1=j+1
- j2=j-1
- else
- j1=j-1
- j2=j-2
- endif
- if (l.lt.nres-1) then
- l1=l+1
- l2=l-1
- else
- l1=l-1
- l2=l-2
- endif
-!d eij=1.0d0
-!d ekl=1.0d0
-!d ekont=1.0d0
-!d write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
-! 2/11/08 AL Gradients over DC's connecting interacting sites will be
-! summed up outside the subrouine as for the other subroutines
-! handling long-range interactions. The old code is commented out
-! with "cgrad" to keep track of changes.
- do ll=1,3
-!grad ggg1(ll)=eel5*g_contij(ll,1)
-!grad ggg2(ll)=eel5*g_contij(ll,2)
- gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
- gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
-! write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
-! & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
-! & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
-! & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
-! write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
-! & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
-! & gradcorr5ij,
-! & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
-!old ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
-!grad ghalf=0.5d0*ggg1(ll)
-!d ghalf=0.0d0
- gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
- gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
- gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
- gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
- gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
- gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
-!old ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
-!grad ghalf=0.5d0*ggg2(ll)
- ghalf=0.0d0
- gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
- gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
- gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
- gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
- gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
- gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
- enddo
-!d goto 1112
-!grad do m=i+1,j-1
-!grad do ll=1,3
-!old gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
-!grad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
-!grad enddo
-!grad enddo
-!grad do m=k+1,l-1
-!grad do ll=1,3
-!old gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
-!grad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
-!grad enddo
-!grad enddo
-!1112 continue
-!grad do m=i+2,j2
-!grad do ll=1,3
-!grad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
-!grad enddo
-!grad enddo
-!grad do m=k+2,l2
-!grad do ll=1,3
-!grad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
-!grad enddo
-!grad enddo
-!d do iii=1,nres-3
-!d write (2,*) iii,g_corr5_loc(iii)
-!d enddo
- eello5=ekont*eel5
-!d write (2,*) 'ekont',ekont
-!d write (iout,*) 'eello5',ekont*eel5
- return
- end function eello5
-!-----------------------------------------------------------------------------
- real(kind=8) function eello6(i,j,k,l,jj,kk)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
-! include 'COMMON.FFIELD'
- real(kind=8),dimension(3) :: ggg1,ggg2
- real(kind=8) :: eello6_1,eello6_2,eello6_3,eello6_4,eello6_5,&
- eello6_6,eel6
- real(kind=8) :: gradcorr6ij,gradcorr6kl
- integer :: i,j,k,l,jj,kk,iii,kkk,lll,j1,j2,l1,l2,ll
-!d if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
-!d eello6=0.0d0
-!d return
-!d endif
-!d write (iout,*)
-!d & 'EELLO6: Contacts have occurred for peptide groups',i,j,
-!d & ' and',k,l
- eello6_1=0.0d0
- eello6_2=0.0d0
- eello6_3=0.0d0
- eello6_4=0.0d0
- eello6_5=0.0d0
- eello6_6=0.0d0
-!d call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
-!d & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- derx(lll,kkk,iii)=0.0d0
- enddo
- enddo
- enddo
-!d eij=facont_hb(jj,i)
-!d ekl=facont_hb(kk,k)
-!d ekont=eij*ekl
-!d eij=1.0d0
-!d ekl=1.0d0
-!d ekont=1.0d0
- if (l.eq.j+1) then
- eello6_1=eello6_graph1(i,j,k,l,1,.false.)
- eello6_2=eello6_graph1(j,i,l,k,2,.false.)
- eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
- eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
- eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
- eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
- else
- eello6_1=eello6_graph1(i,j,k,l,1,.false.)
- eello6_2=eello6_graph1(l,k,j,i,2,.true.)
- eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
- eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
- if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
- eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
- else
- eello6_5=0.0d0
- endif
- eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
- endif
-! If turn contributions are considered, they will be handled separately.
- eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
-!d write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
-!d write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
-!d write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
-!d write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
-!d write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
-!d write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
-!d goto 1112
- if (j.lt.nres-1) then
- j1=j+1
- j2=j-1
- else
- j1=j-1
- j2=j-2
- endif
- if (l.lt.nres-1) then
- l1=l+1
- l2=l-1
- else
- l1=l-1
- l2=l-2
- endif
- do ll=1,3
-!grad ggg1(ll)=eel6*g_contij(ll,1)
-!grad ggg2(ll)=eel6*g_contij(ll,2)
-!old ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
-!grad ghalf=0.5d0*ggg1(ll)
-!d ghalf=0.0d0
- gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
- gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
- gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
- gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
- gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
- gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
- gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
- gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
-!grad ghalf=0.5d0*ggg2(ll)
-!old ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
-!d ghalf=0.0d0
- gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
- gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
- gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
- gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
- gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
- gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
- enddo
-!d goto 1112
-!grad do m=i+1,j-1
-!grad do ll=1,3
-!old gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
-!grad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
-!grad enddo
-!grad enddo
-!grad do m=k+1,l-1
-!grad do ll=1,3
-!old gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
-!grad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
-!grad enddo
-!grad enddo
-!grad1112 continue
-!grad do m=i+2,j2
-!grad do ll=1,3
-!grad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
-!grad enddo
-!grad enddo
-!grad do m=k+2,l2
-!grad do ll=1,3
-!grad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
-!grad enddo
-!grad enddo
-!d do iii=1,nres-3
-!d write (2,*) iii,g_corr6_loc(iii)
-!d enddo
- eello6=ekont*eel6
-!d write (2,*) 'ekont',ekont
-!d write (iout,*) 'eello6',ekont*eel6
- return
- end function eello6
-!-----------------------------------------------------------------------------
- real(kind=8) function eello6_graph1(i,j,k,l,imat,swap)
- use comm_kut
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
- real(kind=8),dimension(2) :: vv,vv1
- real(kind=8),dimension(2,2) :: pizda,auxmat,pizda1
- logical :: swap
-!el logical :: lprn
-!el common /kutas/ lprn
- integer :: i,j,k,l,imat,itk,iii,kkk,lll,ind
- real(kind=8) :: s1,s2,s3,s4,s5
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-! C
-! Parallel Antiparallel C
-! C
-! o o C
-! /l\ /j\ C
-! / \ / \ C
-! /| o | | o |\ C
-! \ j|/k\| / \ |/k\|l / C
-! \ / \ / \ / \ / C
-! o o o o C
-! i i C
-! C
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- itk=itortyp(itype(k))
- s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
- s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
- s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
- call transpose2(EUgC(1,1,k),auxmat(1,1))
- call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
- vv1(1)=pizda1(1,1)-pizda1(2,2)
- vv1(2)=pizda1(1,2)+pizda1(2,1)
- s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
- vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk)
- vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk)
- s5=scalar2(vv(1),Dtobr2(1,i))
-!d write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
- eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
- if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1) &
- -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i)) &
- -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k)) &
- +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k)) &
- +0.5d0*scalar2(vv1(1),Dtobr2der(1,i)) &
- +scalar2(vv(1),Dtobr2der(1,i)))
- call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
- vv1(1)=pizda1(1,1)-pizda1(2,2)
- vv1(2)=pizda1(1,2)+pizda1(2,1)
- vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk)
- vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk)
- if (l.eq.j+1) then
- g_corr6_loc(l-1)=g_corr6_loc(l-1) &
- +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i)) &
- -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k)) &
- +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k)) &
- +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
- else
- g_corr6_loc(j-1)=g_corr6_loc(j-1) &
- +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i)) &
- -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k)) &
- +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k)) &
- +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
- endif
- call transpose2(EUgCder(1,1,k),auxmat(1,1))
- call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
- vv1(1)=pizda1(1,1)-pizda1(2,2)
- vv1(2)=pizda1(1,2)+pizda1(2,1)
- if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1) &
- +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k)) &
- +scalar2(AEAb2(1,1,imat),CUgb2der(1,k)) &
- +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
- do iii=1,2
- if (swap) then
- ind=3-iii
- else
- ind=iii
- endif
- do kkk=1,5
- do lll=1,3
- s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
- s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
- s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
- call transpose2(EUgC(1,1,k),auxmat(1,1))
- call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),&
- pizda1(1,1))
- vv1(1)=pizda1(1,1)-pizda1(2,2)
- vv1(2)=pizda1(1,2)+pizda1(2,1)
- s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
- vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk) &
- -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk)
- vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk) &
- +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk)
- s5=scalar2(vv(1),Dtobr2(1,i))
- derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
- enddo
- enddo
- enddo
- return
- end function eello6_graph1
-!-----------------------------------------------------------------------------
- real(kind=8) function eello6_graph2(i,j,k,l,jj,kk,swap)
- use comm_kut
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
- logical :: swap
- real(kind=8),dimension(2) :: vv,auxvec,auxvec1,auxvec2
- real(kind=8),dimension(2,2) :: pizda,auxmat,auxmat1
-!el logical :: lprn
-!el common /kutas/ lprn
- integer :: i,j,k,l,jj,kk,iii,kkk,lll,jjj,mmm
- real(kind=8) :: s2,s3,s4
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-! C
-! Parallel Antiparallel C
-! C
-! o o C
-! \ /l\ /j\ / C
-! \ / \ / \ / C
-! o| o | | o |o C
-! \ j|/k\| \ |/k\|l C
-! \ / \ \ / \ C
-! o o C
-! i i C
-! C
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-!d write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
-! AL 7/4/01 s1 would occur in the sixth-order moment,
-! but not in a cluster cumulant
-#ifdef MOMENT
- s1=dip(1,jj,i)*dip(1,kk,k)
-#endif
- call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
- s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
- call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
- s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
- call transpose2(EUg(1,1,k),auxmat(1,1))
- call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
-!d write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
-#ifdef MOMENT
- eello6_graph2=-(s1+s2+s3+s4)
-#else
- eello6_graph2=-(s2+s3+s4)
-#endif
-! eello6_graph2=-s3
-! Derivatives in gamma(i-1)
- if (i.gt.1) then
-#ifdef MOMENT
- s1=dipderg(1,jj,i)*dip(1,kk,k)
-#endif
- s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
- call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
- s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
- s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
-#ifdef MOMENT
- g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
-#else
- g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
-#endif
-! g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
- endif
-! Derivatives in gamma(k-1)
-#ifdef MOMENT
- s1=dip(1,jj,i)*dipderg(1,kk,k)
-#endif
- call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
- s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
- call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
- s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
- call transpose2(EUgder(1,1,k),auxmat1(1,1))
- call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
-#ifdef MOMENT
- g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
-#else
- g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
-#endif
-! g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
-! Derivatives in gamma(j-1) or gamma(l-1)
- if (j.gt.1) then
-#ifdef MOMENT
- s1=dipderg(3,jj,i)*dip(1,kk,k)
-#endif
- call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
- s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
- s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
- call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
-#ifdef MOMENT
- if (swap) then
- g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
- else
- g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
- endif
-#endif
- g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
-! g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
- endif
-! Derivatives in gamma(l-1) or gamma(j-1)
- if (l.gt.1) then
-#ifdef MOMENT
- s1=dip(1,jj,i)*dipderg(3,kk,k)
-#endif
- call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
- s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
- call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
- s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
- call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
-#ifdef MOMENT
- if (swap) then
- g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
- else
- g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
- endif
-#endif
- g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
-! g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
- endif
-! Cartesian derivatives.
- if (lprn) then
- write (2,*) 'In eello6_graph2'
- do iii=1,2
- write (2,*) 'iii=',iii
- do kkk=1,5
- write (2,*) 'kkk=',kkk
- do jjj=1,2
- write (2,'(3(2f10.5),5x)') &
- ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
- enddo
- enddo
- enddo
- endif
- do iii=1,2
- do kkk=1,5
- do lll=1,3
-#ifdef MOMENT
- if (iii.eq.1) then
- s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
- else
- s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
- endif
-#endif
- call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),&
- auxvec(1))
- s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
- call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),&
- auxvec(1))
- s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
- call transpose2(EUg(1,1,k),auxmat(1,1))
- call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),&
- pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(1,2)+pizda(2,1)
- s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
-!d write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
-#ifdef MOMENT
- derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
-#else
- derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
-#endif
- if (swap) then
- derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
- else
- derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
- endif
- enddo
- enddo
- enddo
- return
- end function eello6_graph2
-!-----------------------------------------------------------------------------
- real(kind=8) function eello6_graph3(i,j,k,l,jj,kk,swap)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
- real(kind=8),dimension(2) :: vv,auxvec
- real(kind=8),dimension(2,2) :: pizda,auxmat
- logical :: swap
- integer :: i,j,k,l,jj,kk,iti,itj1,itk,itk1,iii,lll,kkk,itl1
- real(kind=8) :: s1,s2,s3,s4
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-! C
-! Parallel Antiparallel C
-! C
-! o o C
-! /l\ / \ /j\ C
-! / \ / \ / \ C
-! /| o |o o| o |\ C
-! j|/k\| / |/k\|l / C
-! / \ / / \ / C
-! / o / o C
-! i i C
-! C
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-!
-! 4/7/01 AL Component s1 was removed, because it pertains to the respective
-! energy moment and not to the cluster cumulant.
- iti=itortyp(itype(i))
- if (j.lt.nres-1) then
- itj1=itortyp(itype(j+1))
- else
- itj1=ntortyp+1
- endif
- itk=itortyp(itype(k))
- itk1=itortyp(itype(k+1))
- if (l.lt.nres-1) then
- itl1=itortyp(itype(l+1))
- else
- itl1=ntortyp+1
- endif
-#ifdef MOMENT
- s1=dip(4,jj,i)*dip(4,kk,k)
-#endif
- call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1))
- s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
- call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1))
- s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
- call transpose2(EE(1,1,itk),auxmat(1,1))
- call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
-!d write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
-!d & "sum",-(s2+s3+s4)
-#ifdef MOMENT
- eello6_graph3=-(s1+s2+s3+s4)
-#else
- eello6_graph3=-(s2+s3+s4)
-#endif
-! eello6_graph3=-s4
-! Derivatives in gamma(k-1)
- call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1))
- s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
- s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
- g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
-! Derivatives in gamma(l-1)
- call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1))
- s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
- call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
- g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
-! Cartesian derivatives.
- do iii=1,2
- do kkk=1,5
- do lll=1,3
-#ifdef MOMENT
- if (iii.eq.1) then
- s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
- else
- s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
- endif
-#endif
- call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1),&
- auxvec(1))
- s2=0.5d0*scalar2(b1(1,itk),auxvec(1))
- call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1),&
- auxvec(1))
- s3=0.5d0*scalar2(b1(1,itj1),auxvec(1))
- call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),&
- pizda(1,1))
- vv(1)=pizda(1,1)+pizda(2,2)
- vv(2)=pizda(2,1)-pizda(1,2)
- s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
-#ifdef MOMENT
- derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
-#else
- derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
-#endif
- if (swap) then
- derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
- else
- derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
- endif
-! derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
- enddo
- enddo
- enddo
- return
- end function eello6_graph3
-!-----------------------------------------------------------------------------
- real(kind=8) function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
-! include 'COMMON.FFIELD'
- real(kind=8),dimension(2) :: vv,auxvec,auxvec1
- real(kind=8),dimension(2,2) :: pizda,auxmat,auxmat1
- logical :: swap
- integer :: i,j,k,l,jj,kk,imat,iti,itj,itj1,itk,itk1,itl,itl1,&
- iii,kkk,lll
- real(kind=8) :: s1,s2,s3,s4
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-! C
-! Parallel Antiparallel C
-! C
-! o o C
-! /l\ / \ /j\ C
-! / \ / \ / \ C
-! /| o |o o| o |\ C
-! \ j|/k\| \ |/k\|l C
-! \ / \ \ / \ C
-! o \ o \ C
-! i i C
-! C
-!CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-!
-! 4/7/01 AL Component s1 was removed, because it pertains to the respective
-! energy moment and not to the cluster cumulant.
-!d write (2,*) 'eello_graph4: wturn6',wturn6
- iti=itortyp(itype(i))
- itj=itortyp(itype(j))
- if (j.lt.nres-1) then
- itj1=itortyp(itype(j+1))
- else
- itj1=ntortyp+1
- endif
- itk=itortyp(itype(k))
- if (k.lt.nres-1) then
- itk1=itortyp(itype(k+1))
- else
- itk1=ntortyp+1
- endif
- itl=itortyp(itype(l))
- if (l.lt.nres-1) then
- itl1=itortyp(itype(l+1))
- else
- itl1=ntortyp+1
- endif
-!d write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
-!d write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
-!d & ' itl',itl,' itl1',itl1
-#ifdef MOMENT
- if (imat.eq.1) then
- s1=dip(3,jj,i)*dip(3,kk,k)
- else
- s1=dip(2,jj,j)*dip(2,kk,l)
- endif
-#endif
- call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
- s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
- if (j.eq.l+1) then
- call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1))
- s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
- else
- call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1))
- s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
- endif
- call transpose2(EUg(1,1,k),auxmat(1,1))
- call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(2,1)+pizda(1,2)
- s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
-!d write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
-#ifdef MOMENT
- eello6_graph4=-(s1+s2+s3+s4)
-#else
- eello6_graph4=-(s2+s3+s4)
-#endif
-! Derivatives in gamma(i-1)
- if (i.gt.1) then
-#ifdef MOMENT
- if (imat.eq.1) then
- s1=dipderg(2,jj,i)*dip(3,kk,k)
- else
- s1=dipderg(4,jj,j)*dip(2,kk,l)
- endif
-#endif
- s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
- if (j.eq.l+1) then
- call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1))
- s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
- else
- call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1))
- s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
- endif
- s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
- if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
-!d write (2,*) 'turn6 derivatives'
-#ifdef MOMENT
- gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
-#else
- gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
-#endif
- else
-#ifdef MOMENT
- g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
-#else
- g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
-#endif
- endif
- endif
-! Derivatives in gamma(k-1)
-#ifdef MOMENT
- if (imat.eq.1) then
- s1=dip(3,jj,i)*dipderg(2,kk,k)
- else
- s1=dip(2,jj,j)*dipderg(4,kk,l)
- endif
-#endif
- call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
- s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
- if (j.eq.l+1) then
- call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1))
- s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1))
- else
- call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1))
- s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1))
- endif
- call transpose2(EUgder(1,1,k),auxmat1(1,1))
- call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(2,1)+pizda(1,2)
- s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
- if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
-#ifdef MOMENT
- gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
-#else
- gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
-#endif
- else
-#ifdef MOMENT
- g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
-#else
- g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
-#endif
- endif
-! Derivatives in gamma(j-1) or gamma(l-1)
- if (l.eq.j+1 .and. l.gt.1) then
- call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
- s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
- call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(2,1)+pizda(1,2)
- s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
- g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
- else if (j.gt.1) then
- call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
- s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
- call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(2,1)+pizda(1,2)
- s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
- if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
- gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
- else
- g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
- endif
- endif
-! Cartesian derivatives.
- do iii=1,2
- do kkk=1,5
- do lll=1,3
-#ifdef MOMENT
- if (iii.eq.1) then
- if (imat.eq.1) then
- s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
- else
- s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
- endif
- else
- if (imat.eq.1) then
- s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
- else
- s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
- endif
- endif
-#endif
- call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),&
- auxvec(1))
- s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
- if (j.eq.l+1) then
- call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),&
- b1(1,itj1),auxvec(1))
- s3=-0.5d0*scalar2(b1(1,itj),auxvec(1))
- else
- call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),&
- b1(1,itl1),auxvec(1))
- s3=-0.5d0*scalar2(b1(1,itl),auxvec(1))
- endif
- call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),&
- pizda(1,1))
- vv(1)=pizda(1,1)-pizda(2,2)
- vv(2)=pizda(2,1)+pizda(1,2)
- s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
- if (swap) then
- if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
-#ifdef MOMENT
- derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii) &
- -(s1+s2+s4)
-#else
- derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii) &
- -(s2+s4)
-#endif
- derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
- else
-#ifdef MOMENT
- derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
-#else
- derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
-#endif
- derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
- endif
- else
-#ifdef MOMENT
- derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
-#else
- derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
-#endif
- if (l.eq.j+1) then
- derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
- else
- derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
- endif
- endif
- enddo
- enddo
- enddo
- return
- end function eello6_graph4
-!-----------------------------------------------------------------------------
- real(kind=8) function eello_turn6(i,jj,kk)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
- real(kind=8),dimension(2) :: vtemp1,vtemp2,vtemp3,vtemp4,gvec
- real(kind=8),dimension(2,2) :: atemp,auxmat,achuj_temp,gtemp
- real(kind=8),dimension(3) :: ggg1,ggg2
- real(kind=8),dimension(2) :: vtemp1d,vtemp2d,vtemp3d,vtemp4d,gvecd
- real(kind=8),dimension(2,2) :: atempd,auxmatd,achuj_tempd,gtempd
-! 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
-! the respective energy moment and not to the cluster cumulant.
-!el local variables
- integer :: i,jj,kk,j,k,l,iti,itk,itk1,itl,itj,iii,kkk,lll
- integer :: j1,j2,l1,l2,ll
- real(kind=8) :: s1,s2,s8,s13,s12,eello6_5,eel_turn6
- real(kind=8) :: s1d,s8d,s12d,s2d,gturn6ij,gturn6kl
- s1=0.0d0
- s8=0.0d0
- s13=0.0d0
-!
- eello_turn6=0.0d0
- j=i+4
- k=i+1
- l=i+3
- iti=itortyp(itype(i))
- itk=itortyp(itype(k))
- itk1=itortyp(itype(k+1))
- itl=itortyp(itype(l))
- itj=itortyp(itype(j))
-!d write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
-!d write (2,*) 'i',i,' k',k,' j',j,' l',l
-!d if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
-!d eello6=0.0d0
-!d return
-!d endif
-!d write (iout,*)
-!d & 'EELLO6: Contacts have occurred for peptide groups',i,j,
-!d & ' and',k,l
-!d call checkint_turn6(i,jj,kk,eel_turn6_num)
- do iii=1,2
- do kkk=1,5
- do lll=1,3
- derx_turn(lll,kkk,iii)=0.0d0
- enddo
- enddo
- enddo
-!d eij=1.0d0
-!d ekl=1.0d0
-!d ekont=1.0d0
- eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
-!d eello6_5=0.0d0
-!d write (2,*) 'eello6_5',eello6_5
-#ifdef MOMENT
- call transpose2(AEA(1,1,1),auxmat(1,1))
- call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
- ss1=scalar2(Ub2(1,i+2),b1(1,itl))
- s1 = (auxmat(1,1)+auxmat(2,2))*ss1
-#endif
- call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
- call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
- s2 = scalar2(b1(1,itk),vtemp1(1))
-#ifdef MOMENT
- call transpose2(AEA(1,1,2),atemp(1,1))
- call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
- call matvec2(Ug2(1,1,i+2),dd(1,1,itk1),vtemp2(1))
- s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
-#endif
- call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
- call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
- s12 = scalar2(Ub2(1,i+2),vtemp3(1))
-#ifdef MOMENT
- call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
- call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
- call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
- call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
- ss13 = scalar2(b1(1,itk),vtemp4(1))
- s13 = (gtemp(1,1)+gtemp(2,2))*ss13
-#endif
-! write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
-! s1=0.0d0
-! s2=0.0d0
-! s8=0.0d0
-! s12=0.0d0
-! s13=0.0d0
- eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
-! Derivatives in gamma(i+2)
- s1d =0.0d0
- s8d =0.0d0
-#ifdef MOMENT
- call transpose2(AEA(1,1,1),auxmatd(1,1))
- call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
- s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
- call transpose2(AEAderg(1,1,2),atempd(1,1))
- call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
- s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
-#endif
- call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
- call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
- s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
-! s1d=0.0d0
-! s2d=0.0d0
-! s8d=0.0d0
-! s12d=0.0d0
-! s13d=0.0d0
- gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
-! Derivatives in gamma(i+3)
-#ifdef MOMENT
- call transpose2(AEA(1,1,1),auxmatd(1,1))
- call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
- ss1d=scalar2(Ub2der(1,i+2),b1(1,itl))
- s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
-#endif
- call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1))
- call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
- s2d = scalar2(b1(1,itk),vtemp1d(1))
-#ifdef MOMENT
- call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1))
- s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1))
-#endif
- s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
-#ifdef MOMENT
- call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
- call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
- s13d = (gtempd(1,1)+gtempd(2,2))*ss13
-#endif
-! s1d=0.0d0
-! s2d=0.0d0
-! s8d=0.0d0
-! s12d=0.0d0
-! s13d=0.0d0
-#ifdef MOMENT
- gel_loc_turn6(i+1)=gel_loc_turn6(i+1) &
- -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
-#else
- gel_loc_turn6(i+1)=gel_loc_turn6(i+1) &
- -0.5d0*ekont*(s2d+s12d)
-#endif
-! Derivatives in gamma(i+4)
- call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
- call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
- s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
-#ifdef MOMENT
- call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
- call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
- s13d = (gtempd(1,1)+gtempd(2,2))*ss13
-#endif
-! s1d=0.0d0
-! s2d=0.0d0
-! s8d=0.0d0
-! s12d=0.0d0
-! s13d=0.0d0
-#ifdef MOMENT
- gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
-#else
- gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
-#endif
-! Derivatives in gamma(i+5)
-#ifdef MOMENT
- call transpose2(AEAderg(1,1,1),auxmatd(1,1))
- call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
- s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
-#endif
- call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1))
- call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
- s2d = scalar2(b1(1,itk),vtemp1d(1))
-#ifdef MOMENT
- call transpose2(AEA(1,1,2),atempd(1,1))
- call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
- s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,itl),vtemp2(1))
-#endif
- call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
- s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
-#ifdef MOMENT
- call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
- ss13d = scalar2(b1(1,itk),vtemp4d(1))
- s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
-#endif
-! s1d=0.0d0
-! s2d=0.0d0
-! s8d=0.0d0
-! s12d=0.0d0
-! s13d=0.0d0
-#ifdef MOMENT
- gel_loc_turn6(i+3)=gel_loc_turn6(i+3) &
- -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
-#else
- gel_loc_turn6(i+3)=gel_loc_turn6(i+3) &
- -0.5d0*ekont*(s2d+s12d)
-#endif
-! Cartesian derivatives
- do iii=1,2
- do kkk=1,5
- do lll=1,3
-#ifdef MOMENT
- call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
- call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
- s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
-#endif
- call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1))
- call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),&
- vtemp1d(1))
- s2d = scalar2(b1(1,itk),vtemp1d(1))
-#ifdef MOMENT
- call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
- call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
- s8d = -(atempd(1,1)+atempd(2,2))* &
- scalar2(cc(1,1,itl),vtemp2(1))
-#endif
- call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),&
- auxmatd(1,1))
- call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
- s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
-! s1d=0.0d0
-! s2d=0.0d0
-! s8d=0.0d0
-! s12d=0.0d0
-! s13d=0.0d0
-#ifdef MOMENT
- derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii) &
- - 0.5d0*(s1d+s2d)
-#else
- derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii) &
- - 0.5d0*s2d
-#endif
-#ifdef MOMENT
- derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii) &
- - 0.5d0*(s8d+s12d)
-#else
- derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii) &
- - 0.5d0*s12d
-#endif
- enddo
- enddo
- enddo
-#ifdef MOMENT
- do kkk=1,5
- do lll=1,3
- call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),&
- achuj_tempd(1,1))
- call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
- call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
- s13d=(gtempd(1,1)+gtempd(2,2))*ss13
- derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
- call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),&
- vtemp4d(1))
- ss13d = scalar2(b1(1,itk),vtemp4d(1))
- s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
- derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
- enddo
- enddo
-#endif
-!d write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
-!d & 16*eel_turn6_num
-!d goto 1112
- if (j.lt.nres-1) then
- j1=j+1
- j2=j-1
- else
- j1=j-1
- j2=j-2
- endif
- if (l.lt.nres-1) then
- l1=l+1
- l2=l-1
- else
- l1=l-1
- l2=l-2
- endif
- do ll=1,3
-!grad ggg1(ll)=eel_turn6*g_contij(ll,1)
-!grad ggg2(ll)=eel_turn6*g_contij(ll,2)
-!grad ghalf=0.5d0*ggg1(ll)
-!d ghalf=0.0d0
- gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
- gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
- gcorr6_turn(ll,i)=gcorr6_turn(ll,i) & !+ghalf
- +ekont*derx_turn(ll,2,1)
- gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
- gcorr6_turn(ll,j)=gcorr6_turn(ll,j) & !+ghalf
- +ekont*derx_turn(ll,4,1)
- gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
- gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
- gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
-!grad ghalf=0.5d0*ggg2(ll)
-!d ghalf=0.0d0
- gcorr6_turn(ll,k)=gcorr6_turn(ll,k) & !+ghalf
- +ekont*derx_turn(ll,2,2)
- gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
- gcorr6_turn(ll,l)=gcorr6_turn(ll,l) & !+ghalf
- +ekont*derx_turn(ll,4,2)
- gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
- gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
- gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
- enddo
-!d goto 1112
-!grad do m=i+1,j-1
-!grad do ll=1,3
-!grad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
-!grad enddo
-!grad enddo
-!grad do m=k+1,l-1
-!grad do ll=1,3
-!grad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
-!grad enddo
-!grad enddo
-!grad1112 continue
-!grad do m=i+2,j2
-!grad do ll=1,3
-!grad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
-!grad enddo
-!grad enddo
-!grad do m=k+2,l2
-!grad do ll=1,3
-!grad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
-!grad enddo
-!grad enddo
-!d do iii=1,nres-3
-!d write (2,*) iii,g_corr6_loc(iii)
-!d enddo
- eello_turn6=ekont*eel_turn6
-!d write (2,*) 'ekont',ekont
-!d write (2,*) 'eel_turn6',ekont*eel_turn6
- return
- end function eello_turn6
-!-----------------------------------------------------------------------------
- subroutine MATVEC2(A1,V1,V2)
-!DIR$ INLINEALWAYS MATVEC2
-#ifndef OSF
-!DEC$ ATTRIBUTES FORCEINLINE::MATVEC2
-#endif
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
- real(kind=8),dimension(2) :: V1,V2
- real(kind=8),dimension(2,2) :: A1
- real(kind=8) :: vaux1,vaux2
-! DO 1 I=1,2
-! VI=0.0
-! DO 3 K=1,2
-! 3 VI=VI+A1(I,K)*V1(K)
-! Vaux(I)=VI
-! 1 CONTINUE
-
- vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
- vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
-
- v2(1)=vaux1
- v2(2)=vaux2
- end subroutine MATVEC2
-!-----------------------------------------------------------------------------
- subroutine MATMAT2(A1,A2,A3)
-#ifndef OSF
-!DEC$ ATTRIBUTES FORCEINLINE::MATMAT2
-#endif
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
- real(kind=8),dimension(2,2) :: A1,A2,A3
- real(kind=8) :: ai3_11,ai3_12,ai3_21,ai3_22
-! DIMENSION AI3(2,2)
-! DO J=1,2
-! A3IJ=0.0
-! DO K=1,2
-! A3IJ=A3IJ+A1(I,K)*A2(K,J)
-! enddo
-! A3(I,J)=A3IJ
-! enddo
-! enddo
-
- ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
- ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
- ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
- ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
-
- A3(1,1)=AI3_11
- A3(2,1)=AI3_21
- A3(1,2)=AI3_12
- A3(2,2)=AI3_22
- end subroutine MATMAT2
-!-----------------------------------------------------------------------------
- real(kind=8) function scalar2(u,v)
-!DIR$ INLINEALWAYS scalar2
- implicit none
- real(kind=8),dimension(2) :: u,v
- real(kind=8) :: sc
- integer :: i
- scalar2=u(1)*v(1)+u(2)*v(2)
- return
- end function scalar2
-!-----------------------------------------------------------------------------
- subroutine transpose2(a,at)
-!DIR$ INLINEALWAYS transpose2
-#ifndef OSF
-!DEC$ ATTRIBUTES FORCEINLINE::transpose2
-#endif
- implicit none
- real(kind=8),dimension(2,2) :: a,at
- at(1,1)=a(1,1)
- at(1,2)=a(2,1)
- at(2,1)=a(1,2)
- at(2,2)=a(2,2)
- return
- end subroutine transpose2
-!-----------------------------------------------------------------------------
- subroutine transpose(n,a,at)
- implicit none
- integer :: n,i,j
- real(kind=8),dimension(n,n) :: a,at
- do i=1,n
- do j=1,n
- at(j,i)=a(i,j)
- enddo
- enddo
- return
- end subroutine transpose
-!-----------------------------------------------------------------------------
- subroutine prodmat3(a1,a2,kk,transp,prod)
-!DIR$ INLINEALWAYS prodmat3
-#ifndef OSF
-!DEC$ ATTRIBUTES FORCEINLINE::prodmat3
-#endif
- implicit none
- integer :: i,j
- real(kind=8),dimension(2,2) :: a1,a2,a2t,kk,prod
- logical :: transp
-!rc double precision auxmat(2,2),prod_(2,2)
-
- if (transp) then
-!rc call transpose2(kk(1,1),auxmat(1,1))
-!rc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
-!rc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
-
- prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1) &
- +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
- prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2) &
- +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
- prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1) &
- +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
- prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2) &
- +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
-
- else
-!rc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
-!rc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
-
- prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1) &
- +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
- prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2) &
- +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
- prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1) &
- +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
- prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2) &
- +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
-
- endif
-! call transpose2(a2(1,1),a2t(1,1))
-
-!rc print *,transp
-!rc print *,((prod_(i,j),i=1,2),j=1,2)
-!rc print *,((prod(i,j),i=1,2),j=1,2)
-
- return
- end subroutine prodmat3
-!-----------------------------------------------------------------------------
-! energy_p_new_barrier.F
-!-----------------------------------------------------------------------------
- subroutine sum_gradient
-! implicit real*8 (a-h,o-z)
- use io_base, only: pdbout
-! include 'DIMENSIONS'
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-!MS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-#ifdef MPI
- include 'mpif.h'
-#endif
- real(kind=8),dimension(3,nres) :: gradbufc,gradbufx,gradbufc_sum,&
- gloc_scbuf !(3,maxres)
-
- real(kind=8),dimension(4*nres) :: glocbuf !(4*maxres)
-!#endif
-!el local variables
- integer :: i,j,k,ierror,ierr
- real(kind=8) :: gvdwc_norm,gvdwc_scp_norm,gelc_norm,gvdwpp_norm,&
- gradb_norm,ghpbc_norm,gradcorr_norm,gel_loc_norm,&
- gcorr3_turn_norm,gcorr4_turn_norm,gradcorr5_norm,&
- gradcorr6_norm,gcorr6_turn_norm,gsccorr_norm,&
- gscloc_norm,gvdwx_norm,gradx_scp_norm,ghpbx_norm,&
- gradxorr_norm,gsccorrx_norm,gsclocx_norm,gcorr6_max,&
- gsccorr_max,gsccorrx_max,time00
-
-! include 'COMMON.SETUP'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.CHAIN'
-! include 'COMMON.VAR'
-! include 'COMMON.CONTROL'
-! include 'COMMON.TIME1'
-! include 'COMMON.MAXGRAD'
-! include 'COMMON.SCCOR'
-#ifdef TIMING
- time01=MPI_Wtime()
-#endif
-#ifdef DEBUG
- write (iout,*) "sum_gradient gvdwc, gvdwx"
- do i=1,nres
- write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)') &
- i,(gvdwx(j,i),j=1,3),(gvdwc(j,i),j=1,3)
- enddo
- call flush(iout)
-#endif
-#ifdef MPI
- gradbufc=0.0d0
- gradbufx=0.0d0
- gradbufc_sum=0.0d0
- gloc_scbuf=0.0d0
- glocbuf=0.0d0
-! FG slaves call the following matching MPI_Bcast in ERGASTULUM
- if (nfgtasks.gt.1 .and. fg_rank.eq.0) &
- call MPI_Bcast(1,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
-!
-! 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
-! in virtual-bond-vector coordinates
-!
-#ifdef DEBUG
-! write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
-! do i=1,nres-1
-! write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
-! & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
-! enddo
-! write (iout,*) "gel_loc_tur3 gel_loc_turn4"
-! do i=1,nres-1
-! write (iout,'(i5,3f10.5,2x,f10.5)')
-! & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
-! enddo
- write (iout,*) "gvdwc gvdwc_scp gvdwc_scpp"
- do i=1,nres
- write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)') &
- i,(gvdwc(j,i),j=1,3),(gvdwc_scp(j,i),j=1,3),&
- (gvdwc_scpp(j,i),j=1,3)
- enddo
- write (iout,*) "gelc_long gvdwpp gel_loc_long"
- do i=1,nres
- write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)') &
- i,(gelc_long(j,i),j=1,3),(gvdwpp(j,i),j=1,3),&
- (gelc_loc_long(j,i),j=1,3)
- enddo
- call flush(iout)
-#endif
-#ifdef SPLITELE
- do i=1,nct
- do j=1,3
- gradbufc(j,i)=wsc*gvdwc(j,i)+ &
- wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+ &
- welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+ &
- wel_loc*gel_loc_long(j,i)+ &
- wcorr*gradcorr_long(j,i)+ &
- wcorr5*gradcorr5_long(j,i)+ &
- wcorr6*gradcorr6_long(j,i)+ &
- wturn6*gcorr6_turn_long(j,i)+ &
- wstrain*ghpbc(j,i)
- enddo
- enddo
-#else
- do i=1,nct
- do j=1,3
- gradbufc(j,i)=wsc*gvdwc(j,i)+ &
- wscp*(gvdwc_scp(j,i)+gvdwc_scpp(j,i))+ &
- welec*gelc_long(j,i)+ &
- wbond*gradb(j,i)+ &
- wel_loc*gel_loc_long(j,i)+ &
- wcorr*gradcorr_long(j,i)+ &
- wcorr5*gradcorr5_long(j,i)+ &
- wcorr6*gradcorr6_long(j,i)+ &
- wturn6*gcorr6_turn_long(j,i)+ &
- wstrain*ghpbc(j,i)
- enddo
- enddo
-#endif
-#ifdef MPI
- if (nfgtasks.gt.1) then
- time00=MPI_Wtime()
-#ifdef DEBUG
- write (iout,*) "gradbufc before allreduce"
- do i=1,nres
- write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
- enddo
- call flush(iout)
-#endif
- do i=1,nres
- do j=1,3
- gradbufc_sum(j,i)=gradbufc(j,i)
- enddo
- enddo
-! call MPI_AllReduce(gradbufc(1,1),gradbufc_sum(1,1),3*nres,
-! & MPI_DOUBLE_PRECISION,MPI_SUM,FG_COMM,IERR)
-! time_reduce=time_reduce+MPI_Wtime()-time00
-#ifdef DEBUG
-! write (iout,*) "gradbufc_sum after allreduce"
-! do i=1,nres
-! write (iout,'(i3,3f10.5)') i,(gradbufc_sum(j,i),j=1,3)
-! enddo
-! call flush(iout)
-#endif
-#ifdef TIMING
-! time_allreduce=time_allreduce+MPI_Wtime()-time00
-#endif
- do i=nnt,nres
- do k=1,3
- gradbufc(k,i)=0.0d0
- enddo
- enddo
-#ifdef DEBUG
- write (iout,*) "igrad_start",igrad_start," igrad_end",igrad_end
- write (iout,*) (i," jgrad_start",jgrad_start(i),&
- " jgrad_end ",jgrad_end(i),&
- i=igrad_start,igrad_end)
-#endif
-!
-! Obsolete and inefficient code; we can make the effort O(n) and, therefore,
-! do not parallelize this part.
-!
-! do i=igrad_start,igrad_end
-! do j=jgrad_start(i),jgrad_end(i)
-! do k=1,3
-! gradbufc(k,i)=gradbufc(k,i)+gradbufc_sum(k,j)
-! enddo
-! enddo
-! enddo
- do j=1,3
- gradbufc(j,nres-1)=gradbufc_sum(j,nres)
- enddo
- do i=nres-2,nnt,-1
- do j=1,3
- gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
- enddo
- enddo
-#ifdef DEBUG
- write (iout,*) "gradbufc after summing"
- do i=1,nres
- write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
- enddo
- call flush(iout)
-#endif
- else
-#endif
-!el#define DEBUG
-#ifdef DEBUG
- write (iout,*) "gradbufc"
- do i=1,nres
- write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
- enddo
- call flush(iout)
-#endif
-!el#undef DEBUG
- do i=1,nres
- do j=1,3
- gradbufc_sum(j,i)=gradbufc(j,i)
- gradbufc(j,i)=0.0d0
- enddo
- enddo
- do j=1,3
- gradbufc(j,nres-1)=gradbufc_sum(j,nres)
- enddo
- do i=nres-2,nnt,-1
- do j=1,3
- gradbufc(j,i)=gradbufc(j,i+1)+gradbufc_sum(j,i+1)
- enddo
- enddo
-! do i=nnt,nres-1
-! do k=1,3
-! gradbufc(k,i)=0.0d0
-! enddo
-! do j=i+1,nres
-! do k=1,3
-! gradbufc(k,i)=gradbufc(k,i)+gradbufc(k,j)
-! enddo
-! enddo
-! enddo
-!el#define DEBUG
-#ifdef DEBUG
- write (iout,*) "gradbufc after summing"
- do i=1,nres
- write (iout,'(i3,3f10.5)') i,(gradbufc(j,i),j=1,3)
- enddo
- call flush(iout)
-#endif
-!el#undef DEBUG
-#ifdef MPI
- endif
-#endif
- do k=1,3
- gradbufc(k,nres)=0.0d0
- enddo
-!el----------------
-!el if (.not.allocated(gradx)) allocate(gradx(3,nres,2)) !(3,maxres,2)
-!el if (.not.allocated(gradc)) allocate(gradc(3,nres,2)) !(3,maxres,2)
-!el-----------------
- do i=1,nct
- do j=1,3
-#ifdef SPLITELE
- gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+ &
- wel_loc*gel_loc(j,i)+ &
- 0.5d0*(wscp*gvdwc_scpp(j,i)+ &
- welec*gelc_long(j,i)+wvdwpp*gvdwpp(j,i)+ &
- wel_loc*gel_loc_long(j,i)+ &
- wcorr*gradcorr_long(j,i)+ &
- wcorr5*gradcorr5_long(j,i)+ &
- wcorr6*gradcorr6_long(j,i)+ &
- wturn6*gcorr6_turn_long(j,i))+ &
- wbond*gradb(j,i)+ &
- wcorr*gradcorr(j,i)+ &
- wturn3*gcorr3_turn(j,i)+ &
- wturn4*gcorr4_turn(j,i)+ &
- wcorr5*gradcorr5(j,i)+ &
- wcorr6*gradcorr6(j,i)+ &
- wturn6*gcorr6_turn(j,i)+ &
- wsccor*gsccorc(j,i) &
- +wscloc*gscloc(j,i)
-#else
- gradc(j,i,icg)=gradbufc(j,i)+welec*gelc(j,i)+ &
- wel_loc*gel_loc(j,i)+ &
- 0.5d0*(wscp*gvdwc_scpp(j,i)+ &
- welec*gelc_long(j,i)+ &
- wel_loc*gel_loc_long(j,i)+ &
-!el wcorr*gcorr_long(j,i)+ & !el gcorr_long- brak deklaracji
- wcorr5*gradcorr5_long(j,i)+ &
- wcorr6*gradcorr6_long(j,i)+ &
- wturn6*gcorr6_turn_long(j,i))+ &
- wbond*gradb(j,i)+ &
- wcorr*gradcorr(j,i)+ &
- wturn3*gcorr3_turn(j,i)+ &
- wturn4*gcorr4_turn(j,i)+ &
- wcorr5*gradcorr5(j,i)+ &
- wcorr6*gradcorr6(j,i)+ &
- wturn6*gcorr6_turn(j,i)+ &
- wsccor*gsccorc(j,i) &
- +wscloc*gscloc(j,i)
-#endif
- gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+ &
- wbond*gradbx(j,i)+ &
- wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+ &
- wsccor*gsccorx(j,i) &
- +wscloc*gsclocx(j,i)
- enddo
- enddo
-#ifdef DEBUG
- write (iout,*) "gloc before adding corr"
- do i=1,4*nres
- write (iout,*) i,gloc(i,icg)
- enddo
-#endif
- do i=1,nres-3
- gloc(i,icg)=gloc(i,icg)+wcorr*gcorr_loc(i) &
- +wcorr5*g_corr5_loc(i) &
- +wcorr6*g_corr6_loc(i) &
- +wturn4*gel_loc_turn4(i) &
- +wturn3*gel_loc_turn3(i) &
- +wturn6*gel_loc_turn6(i) &
- +wel_loc*gel_loc_loc(i)
- enddo
-#ifdef DEBUG
- write (iout,*) "gloc after adding corr"
- do i=1,4*nres
- write (iout,*) i,gloc(i,icg)
- enddo
-#endif
-#ifdef MPI
- if (nfgtasks.gt.1) then
- do j=1,3
- do i=1,nres
- gradbufc(j,i)=gradc(j,i,icg)
- gradbufx(j,i)=gradx(j,i,icg)
- enddo
- enddo
- do i=1,4*nres
- glocbuf(i)=gloc(i,icg)
- enddo
-!#define DEBUG
-#ifdef DEBUG
- write (iout,*) "gloc_sc before reduce"
- do i=1,nres
- do j=1,1
- write (iout,*) i,j,gloc_sc(j,i,icg)
- enddo
- enddo
-#endif
-!#undef DEBUG
- do i=1,nres
- do j=1,3
- gloc_scbuf(j,i)=gloc_sc(j,i,icg)
- enddo
- enddo
- time00=MPI_Wtime()
- call MPI_Barrier(FG_COMM,IERR)
- time_barrier_g=time_barrier_g+MPI_Wtime()-time00
- time00=MPI_Wtime()
- call MPI_Reduce(gradbufc(1,1),gradc(1,1,icg),3*nres,&
- MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
- call MPI_Reduce(gradbufx(1,1),gradx(1,1,icg),3*nres,&
- MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
- call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,&
- MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
- time_reduce=time_reduce+MPI_Wtime()-time00
- call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,&
- MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
- time_reduce=time_reduce+MPI_Wtime()-time00
-!#define DEBUG
-#ifdef DEBUG
- write (iout,*) "gloc_sc after reduce"
- do i=1,nres
- do j=1,1
- write (iout,*) i,j,gloc_sc(j,i,icg)
- enddo
- enddo
-#endif
-!#undef DEBUG
-#ifdef DEBUG
- write (iout,*) "gloc after reduce"
- do i=1,4*nres
- write (iout,*) i,gloc(i,icg)
- enddo
-#endif
- endif
-#endif
- if (gnorm_check) then
-!
-! Compute the maximum elements of the gradient
-!
- gvdwc_max=0.0d0
- gvdwc_scp_max=0.0d0
- gelc_max=0.0d0
- gvdwpp_max=0.0d0
- gradb_max=0.0d0
- ghpbc_max=0.0d0
- gradcorr_max=0.0d0
- gel_loc_max=0.0d0
- gcorr3_turn_max=0.0d0
- gcorr4_turn_max=0.0d0
- gradcorr5_max=0.0d0
- gradcorr6_max=0.0d0
- gcorr6_turn_max=0.0d0
- gsccorc_max=0.0d0
- gscloc_max=0.0d0
- gvdwx_max=0.0d0
- gradx_scp_max=0.0d0
- ghpbx_max=0.0d0
- gradxorr_max=0.0d0
- gsccorx_max=0.0d0
- gsclocx_max=0.0d0
- do i=1,nct
- gvdwc_norm=dsqrt(scalar(gvdwc(1,i),gvdwc(1,i)))
- if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
- gvdwc_scp_norm=dsqrt(scalar(gvdwc_scp(1,i),gvdwc_scp(1,i)))
- if (gvdwc_scp_norm.gt.gvdwc_scp_max) &
- gvdwc_scp_max=gvdwc_scp_norm
- gelc_norm=dsqrt(scalar(gelc(1,i),gelc(1,i)))
- if (gelc_norm.gt.gelc_max) gelc_max=gelc_norm
- gvdwpp_norm=dsqrt(scalar(gvdwpp(1,i),gvdwpp(1,i)))
- if (gvdwpp_norm.gt.gvdwpp_max) gvdwpp_max=gvdwpp_norm
- gradb_norm=dsqrt(scalar(gradb(1,i),gradb(1,i)))
- if (gradb_norm.gt.gradb_max) gradb_max=gradb_norm
- ghpbc_norm=dsqrt(scalar(ghpbc(1,i),ghpbc(1,i)))
- if (ghpbc_norm.gt.ghpbc_max) ghpbc_max=ghpbc_norm
- gradcorr_norm=dsqrt(scalar(gradcorr(1,i),gradcorr(1,i)))
- if (gradcorr_norm.gt.gradcorr_max) gradcorr_max=gradcorr_norm
- gel_loc_norm=dsqrt(scalar(gel_loc(1,i),gel_loc(1,i)))
- if (gel_loc_norm.gt.gel_loc_max) gel_loc_max=gel_loc_norm
- gcorr3_turn_norm=dsqrt(scalar(gcorr3_turn(1,i),&
- gcorr3_turn(1,i)))
- if (gcorr3_turn_norm.gt.gcorr3_turn_max) &
- gcorr3_turn_max=gcorr3_turn_norm
- gcorr4_turn_norm=dsqrt(scalar(gcorr4_turn(1,i),&
- gcorr4_turn(1,i)))
- if (gcorr4_turn_norm.gt.gcorr4_turn_max) &
- gcorr4_turn_max=gcorr4_turn_norm
- gradcorr5_norm=dsqrt(scalar(gradcorr5(1,i),gradcorr5(1,i)))
- if (gradcorr5_norm.gt.gradcorr5_max) &
- gradcorr5_max=gradcorr5_norm
- gradcorr6_norm=dsqrt(scalar(gradcorr6(1,i),gradcorr6(1,i)))
- if (gradcorr6_norm.gt.gradcorr6_max) gcorr6_max=gradcorr6_norm
- gcorr6_turn_norm=dsqrt(scalar(gcorr6_turn(1,i),&
- gcorr6_turn(1,i)))
- if (gcorr6_turn_norm.gt.gcorr6_turn_max) &
- gcorr6_turn_max=gcorr6_turn_norm
- gsccorr_norm=dsqrt(scalar(gsccorc(1,i),gsccorc(1,i)))
- if (gsccorr_norm.gt.gsccorr_max) gsccorr_max=gsccorr_norm
- gscloc_norm=dsqrt(scalar(gscloc(1,i),gscloc(1,i)))
- if (gscloc_norm.gt.gscloc_max) gscloc_max=gscloc_norm
- gvdwx_norm=dsqrt(scalar(gvdwx(1,i),gvdwx(1,i)))
- if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
- gradx_scp_norm=dsqrt(scalar(gradx_scp(1,i),gradx_scp(1,i)))
- if (gradx_scp_norm.gt.gradx_scp_max) &
- gradx_scp_max=gradx_scp_norm
- ghpbx_norm=dsqrt(scalar(ghpbx(1,i),ghpbx(1,i)))
- if (ghpbx_norm.gt.ghpbx_max) ghpbx_max=ghpbx_norm
- gradxorr_norm=dsqrt(scalar(gradxorr(1,i),gradxorr(1,i)))
- if (gradxorr_norm.gt.gradxorr_max) gradxorr_max=gradxorr_norm
- gsccorrx_norm=dsqrt(scalar(gsccorx(1,i),gsccorx(1,i)))
- if (gsccorrx_norm.gt.gsccorrx_max) gsccorrx_max=gsccorrx_norm
- gsclocx_norm=dsqrt(scalar(gsclocx(1,i),gsclocx(1,i)))
- if (gsclocx_norm.gt.gsclocx_max) gsclocx_max=gsclocx_norm
- enddo
- if (gradout) then
-#ifdef AIX
- open(istat,file=statname,position="append")
-#else
- open(istat,file=statname,access="append")
-#endif
- write (istat,'(1h#,21f10.2)') gvdwc_max,gvdwc_scp_max,&
- gelc_max,gvdwpp_max,gradb_max,ghpbc_max,&
- gradcorr_max,gel_loc_max,gcorr3_turn_max,gcorr4_turn_max,&
- gradcorr5_max,gradcorr6_max,gcorr6_turn_max,gsccorc_max,&
- gscloc_max,gvdwx_max,gradx_scp_max,ghpbx_max,gradxorr_max,&
- gsccorx_max,gsclocx_max
- close(istat)
- if (gvdwc_max.gt.1.0d4) then
- write (iout,*) "gvdwc gvdwx gradb gradbx"
- do i=nnt,nct
- write(iout,'(i5,4(3f10.2,5x))') i,(gvdwc(j,i),gvdwx(j,i),&
- gradb(j,i),gradbx(j,i),j=1,3)
- enddo
- call pdbout(0.0d0,'cipiszcze',iout)
- call flush(iout)
- endif
- endif
- endif
-!el#define DEBUG
-#ifdef DEBUG
- write (iout,*) "gradc gradx gloc"
- do i=1,nres
- write (iout,'(i5,3f10.5,5x,3f10.5,5x,f10.5)') &
- i,(gradc(j,i,icg),j=1,3),(gradx(j,i,icg),j=1,3),gloc(i,icg)
- enddo
-#endif
-!el#undef DEBUG
-#ifdef TIMING
- time_sumgradient=time_sumgradient+MPI_Wtime()-time01
-#endif
- return
- end subroutine sum_gradient
-!-----------------------------------------------------------------------------
- subroutine sc_grad
-! implicit real*8 (a-h,o-z)
- use calc_data
-! include 'DIMENSIONS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.CALC'
-! include 'COMMON.IOUNITS'
- real(kind=8), dimension(3) :: dcosom1,dcosom2
-
- eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
- eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
- eom12=evdwij*eps1_om12+eps2der*eps2rt_om12 &
- -2.0D0*alf12*eps3der+sigder*sigsq_om12
-! diagnostics only
-! eom1=0.0d0
-! eom2=0.0d0
-! eom12=evdwij*eps1_om12
-! end diagnostics
-! write (iout,*) "eps2der",eps2der," eps3der",eps3der,&
-! " sigder",sigder
-! write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
-! write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
- do k=1,3
- dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
- dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
- enddo
- do k=1,3
- gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
- enddo
-! write (iout,*) "gg",(gg(k),k=1,3)
- do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k) &
- +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) &
- +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
- gvdwx(k,j)=gvdwx(k,j)+gg(k) &
- +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) &
- +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
-! write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) &
-! +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
-! write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) &
-! +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
- enddo
-!
-! Calculate the components of the gradient in DC and X
-!
-!grad do k=i,j-1
-!grad do l=1,3
-!grad gvdwc(l,k)=gvdwc(l,k)+gg(l)
-!grad enddo
-!grad enddo
- do l=1,3
- gvdwc(l,i)=gvdwc(l,i)-gg(l)
- gvdwc(l,j)=gvdwc(l,j)+gg(l)
- enddo
- return
- end subroutine sc_grad
-#ifdef CRYST_THETA
-!-----------------------------------------------------------------------------
- subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
-
- use comm_calcthet
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.LOCAL'
-! include 'COMMON.IOUNITS'
-!el real(kind=8) :: term1,term2,termm,diffak,ratak,&
-!el ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,&
-!el delthe0,sig0inv,sigtc,sigsqtc,delthec,
- real(kind=8) :: thetai,thet_pred_mean,theta0i,E_tc_t
- real(kind=8) :: t3,t6,t9,t12,t14,t16,t21,t23,t26,t27,t32,t40
-!el integer :: it
-!el common /calcthet/ term1,term2,termm,diffak,ratak,&
-!el ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,&
-!el delthe0,sig0inv,sigtc,sigsqtc,delthec,it
-!el local variables
-
- delthec=thetai-thet_pred_mean
- delthe0=thetai-theta0i
-! "Thank you" to MAPLE (probably spared one day of hand-differentiation).
- t3 = thetai-thet_pred_mean
- t6 = t3**2
- t9 = term1
- t12 = t3*sigcsq
- t14 = t12+t6*sigsqtc
- t16 = 1.0d0
- t21 = thetai-theta0i
- t23 = t21**2
- t26 = term2
- t27 = t21*t26
- t32 = termexp
- t40 = t32**2
- E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9 &
- -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40 &
- *(-t12*t9-ak*sig0inv*t27)
- return
- end subroutine mixder
-#endif
-!-----------------------------------------------------------------------------
-! cartder.F
-!-----------------------------------------------------------------------------
- subroutine cartder
-!-----------------------------------------------------------------------------
-! This subroutine calculates the derivatives of the consecutive virtual
-! bond vectors and the SC vectors in the virtual-bond angles theta and
-! virtual-torsional angles phi, as well as the derivatives of SC vectors
-! in the angles alpha and omega, describing the location of a side chain
-! in its local coordinate system.
-!
-! The derivatives are stored in the following arrays:
-!
-! DDCDV - the derivatives of virtual-bond vectors DC in theta and phi.
-! The structure is as follows:
-!
-! dDC(x,2)/dT(3),...,dDC(z,2)/dT(3),0, 0, 0
-! dDC(x,3)/dT(4),...,dDC(z,3)/dT(4),dDC(x,3)/dP(4),dDC(y,4)/dP(4),dDC(z,4)/dP(4)
-! . . . . . . . . . . . . . . . . . .
-! dDC(x,N-1)/dT(4),...,dDC(z,N-1)/dT(4),dDC(x,N-1)/dP(4),dDC(y,N-1)/dP(4),dDC(z,N-1)/dP(4)
-! .
-! .
-! .
-! dDC(x,N-1)/dT(N),...,dDC(z,N-1)/dT(N),dDC(x,N-1)/dP(N),dDC(y,N-1)/dP(N),dDC(z,N-1)/dP(N)
-!
-! DXDV - the derivatives of the side-chain vectors in theta and phi.
-! The structure is same as above.
-!
-! DCDS - the derivatives of the side chain vectors in the local spherical
-! andgles alph and omega:
-!
-! dX(x,2)/dA(2),dX(y,2)/dA(2),dX(z,2)/dA(2),dX(x,2)/dO(2),dX(y,2)/dO(2),dX(z,2)/dO(2)
-! dX(x,3)/dA(3),dX(y,3)/dA(3),dX(z,3)/dA(3),dX(x,3)/dO(3),dX(y,3)/dO(3),dX(z,3)/dO(3)
-! .
-! .
-! .
-! dX(x,N-1)/dA(N-1),dX(y,N-1)/dA(N-1),dX(z,N-1)/dA(N-1),dX(x,N-1)/dO(N-1),dX(y,N-1)/dO(N-1),dX(z,N-1)/dO(N-1)
-!
-! Version of March '95, based on an early version of November '91.
-!
-!**********************************************************************
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.VAR'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.INTERACT'
- real(kind=8),dimension(3,3,nres) :: drt,rdt,prordt,prodrt !(3,3,maxres)
- real(kind=8),dimension(3,3) :: dp,temp
-!el real(kind=8) :: fromto(3,3,maxdim) !(3,3,maxdim)(maxdim=(maxres-1)*(maxres-2)/2)
- real(kind=8),dimension(3) :: xx,xx1
-!el local variables
- integer :: i,k,l,j,m,ind,ind1,jjj
- real(kind=8) :: alphi,omegi,theta2,dpkl,dpjk,xj,rj,dxoijk,dxoiij,&
- tempkl,dsci,cosalphi,sinalphi,cosomegi,sinomegi,cost2,&
- sint2,xp,yp,xxp,yyp,zzp,dj
-
-! common /przechowalnia/ fromto
- if(.not. allocated(fromto)) allocate(fromto(3,3,maxdim))
-! get the position of the jth ijth fragment of the chain coordinate system
-! in the fromto array.
-! indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
-!
-! maxdim=(nres-1)*(nres-2)/2
-! allocate(dcdv(6,maxdim),dxds(6,nres))
-! calculate the derivatives of transformation matrix elements in theta
-!
-
-!el call flush(iout) !el
- do i=1,nres-2
- rdt(1,1,i)=-rt(1,2,i)
- rdt(1,2,i)= rt(1,1,i)
- rdt(1,3,i)= 0.0d0
- rdt(2,1,i)=-rt(2,2,i)
- rdt(2,2,i)= rt(2,1,i)
- rdt(2,3,i)= 0.0d0
- rdt(3,1,i)=-rt(3,2,i)
- rdt(3,2,i)= rt(3,1,i)
- rdt(3,3,i)= 0.0d0
- enddo
-!
-! derivatives in phi
-!
- do i=2,nres-2
- drt(1,1,i)= 0.0d0
- drt(1,2,i)= 0.0d0
- drt(1,3,i)= 0.0d0
- drt(2,1,i)= rt(3,1,i)
- drt(2,2,i)= rt(3,2,i)
- drt(2,3,i)= rt(3,3,i)
- drt(3,1,i)=-rt(2,1,i)
- drt(3,2,i)=-rt(2,2,i)
- drt(3,3,i)=-rt(2,3,i)
- enddo
-!
-! generate the matrix products of type r(i)t(i)...r(j)t(j)
-!
- do i=2,nres-2
- ind=indmat(i,i+1)
- do k=1,3
- do l=1,3
- temp(k,l)=rt(k,l,i)
- enddo
- enddo
- do k=1,3
- do l=1,3
- fromto(k,l,ind)=temp(k,l)
- enddo
- enddo
- do j=i+1,nres-2
- ind=indmat(i,j+1)
- do k=1,3
- do l=1,3
- dpkl=0.0d0
- do m=1,3
- dpkl=dpkl+temp(k,m)*rt(m,l,j)
- enddo
- dp(k,l)=dpkl
- fromto(k,l,ind)=dpkl
- enddo
- enddo
- do k=1,3
- do l=1,3
- temp(k,l)=dp(k,l)
- enddo
- enddo
- enddo
- enddo
-!
-! Calculate derivatives.
-!
- ind1=0
- do i=1,nres-2
- ind1=ind1+1
-!
-! Derivatives of DC(i+1) in theta(i+2)
-!
- do j=1,3
- do k=1,2
- dpjk=0.0D0
- do l=1,3
- dpjk=dpjk+prod(j,l,i)*rdt(l,k,i)
- enddo
- dp(j,k)=dpjk
- prordt(j,k,i)=dp(j,k)
- enddo
- dp(j,3)=0.0D0
- dcdv(j,ind1)=vbld(i+1)*dp(j,1)
- enddo
-!
-! Derivatives of SC(i+1) in theta(i+2)
-!
- xx1(1)=-0.5D0*xloc(2,i+1)
- xx1(2)= 0.5D0*xloc(1,i+1)
- do j=1,3
- xj=0.0D0
- do k=1,2
- xj=xj+r(j,k,i)*xx1(k)
- enddo
- xx(j)=xj
- enddo
- do j=1,3
- rj=0.0D0
- do k=1,3
- rj=rj+prod(j,k,i)*xx(k)
- enddo
- dxdv(j,ind1)=rj
- enddo
-!
-! Derivatives of SC(i+1) in theta(i+3). The have to be handled differently
-! than the other off-diagonal derivatives.
-!
- do j=1,3
- dxoiij=0.0D0
- do k=1,3
- dxoiij=dxoiij+dp(j,k)*xrot(k,i+2)
- enddo
- dxdv(j,ind1+1)=dxoiij
- enddo
-!d print *,ind1+1,(dxdv(j,ind1+1),j=1,3)
-!
-! Derivatives of DC(i+1) in phi(i+2)
-!
- do j=1,3
- do k=1,3
- dpjk=0.0
- do l=2,3
- dpjk=dpjk+prod(j,l,i)*drt(l,k,i)
- enddo
- dp(j,k)=dpjk
- prodrt(j,k,i)=dp(j,k)
- enddo
- dcdv(j+3,ind1)=vbld(i+1)*dp(j,1)
- enddo
-!
-! Derivatives of SC(i+1) in phi(i+2)
-!
- xx(1)= 0.0D0
- xx(3)= xloc(2,i+1)*r(2,2,i)+xloc(3,i+1)*r(2,3,i)
- xx(2)=-xloc(2,i+1)*r(3,2,i)-xloc(3,i+1)*r(3,3,i)
- do j=1,3
- rj=0.0D0
- do k=2,3
- rj=rj+prod(j,k,i)*xx(k)
- enddo
- dxdv(j+3,ind1)=-rj
- enddo
-!
-! Derivatives of SC(i+1) in phi(i+3).
-!
- do j=1,3
- dxoiij=0.0D0
- do k=1,3
- dxoiij=dxoiij+dp(j,k)*xrot(k,i+2)
- enddo
- dxdv(j+3,ind1+1)=dxoiij
- enddo
-!
-! Calculate the derivatives of DC(i+1) and SC(i+1) in theta(i+3) thru
-! theta(nres) and phi(i+3) thru phi(nres).
-!
- do j=i+1,nres-2
- ind1=ind1+1
- ind=indmat(i+1,j+1)
-!d print *,'i=',i,' j=',j,' ind=',ind,' ind1=',ind1
- do k=1,3
- do l=1,3
- tempkl=0.0D0
- do m=1,2
- tempkl=tempkl+prordt(k,m,i)*fromto(m,l,ind)
- enddo
- temp(k,l)=tempkl
- enddo
- enddo
-!d print '(9f8.3)',((fromto(k,l,ind),l=1,3),k=1,3)
-!d print '(9f8.3)',((prod(k,l,i),l=1,3),k=1,3)
-!d print '(9f8.3)',((temp(k,l),l=1,3),k=1,3)
-! Derivatives of virtual-bond vectors in theta
- do k=1,3
- dcdv(k,ind1)=vbld(i+1)*temp(k,1)
- enddo
-!d print '(3f8.3)',(dcdv(k,ind1),k=1,3)
-! Derivatives of SC vectors in theta
- do k=1,3
- dxoijk=0.0D0
- do l=1,3
- dxoijk=dxoijk+temp(k,l)*xrot(l,j+2)
- enddo
- dxdv(k,ind1+1)=dxoijk
- enddo
-!
-!--- Calculate the derivatives in phi
-!
- do k=1,3
- do l=1,3
- tempkl=0.0D0
- do m=1,3
- tempkl=tempkl+prodrt(k,m,i)*fromto(m,l,ind)
- enddo
- temp(k,l)=tempkl
- enddo
- enddo
- do k=1,3
- dcdv(k+3,ind1)=vbld(i+1)*temp(k,1)
- enddo
- do k=1,3
- dxoijk=0.0D0
- do l=1,3
- dxoijk=dxoijk+temp(k,l)*xrot(l,j+2)
- enddo
- dxdv(k+3,ind1+1)=dxoijk
- enddo
- enddo
- enddo
-!
-! Derivatives in alpha and omega:
-!
- do i=2,nres-1
-! dsci=dsc(itype(i))
- dsci=vbld(i+nres)
-#ifdef OSF
- alphi=alph(i)
- omegi=omeg(i)
- if(alphi.ne.alphi) alphi=100.0
- if(omegi.ne.omegi) omegi=-100.0
-#else
- alphi=alph(i)
- omegi=omeg(i)
-#endif
-!d print *,'i=',i,' dsci=',dsci,' alphi=',alphi,' omegi=',omegi
- cosalphi=dcos(alphi)
- sinalphi=dsin(alphi)
- cosomegi=dcos(omegi)
- sinomegi=dsin(omegi)
- temp(1,1)=-dsci*sinalphi
- temp(2,1)= dsci*cosalphi*cosomegi
- temp(3,1)=-dsci*cosalphi*sinomegi
- temp(1,2)=0.0D0
- temp(2,2)=-dsci*sinalphi*sinomegi
- temp(3,2)=-dsci*sinalphi*cosomegi
- theta2=pi-0.5D0*theta(i+1)
- cost2=dcos(theta2)
- sint2=dsin(theta2)
- jjj=0
-!d print *,((temp(l,k),l=1,3),k=1,2)
- do j=1,2
- xp=temp(1,j)
- yp=temp(2,j)
- xxp= xp*cost2+yp*sint2
- yyp=-xp*sint2+yp*cost2
- zzp=temp(3,j)
- xx(1)=xxp
- xx(2)=yyp*r(2,2,i-1)+zzp*r(2,3,i-1)
- xx(3)=yyp*r(3,2,i-1)+zzp*r(3,3,i-1)
- do k=1,3
- dj=0.0D0
- do l=1,3
- dj=dj+prod(k,l,i-1)*xx(l)
- enddo
- dxds(jjj+k,i)=dj
- enddo
- jjj=jjj+3
- enddo
- enddo
- return
- end subroutine cartder
-!-----------------------------------------------------------------------------
-! checkder_p.F
-!-----------------------------------------------------------------------------
- subroutine check_cartgrad
-! Check the gradient of Cartesian coordinates in internal coordinates.
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.VAR'
-! include 'COMMON.CHAIN'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.DERIV'
- real(kind=8),dimension(6,nres) :: temp
- real(kind=8),dimension(3) :: xx,gg
- integer :: i,k,j,ii
- real(kind=8) :: aincr,aincr2,alphi,omegi,theti,thet,phii
-! indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
-!
-! Check the gradient of the virtual-bond and SC vectors in the internal
-! coordinates.
-!
- aincr=1.0d-7
- aincr2=5.0d-8
- call cartder
- write (iout,'(a)') '**************** dx/dalpha'
- write (iout,'(a)')
- do i=2,nres-1
- alphi=alph(i)
- alph(i)=alph(i)+aincr
- do k=1,3
- temp(k,i)=dc(k,nres+i)
- enddo
- call chainbuild
- do k=1,3
- gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
- xx(k)=dabs((gg(k)-dxds(k,i))/(aincr*dabs(dxds(k,i))+aincr))
- enddo
- write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)') &
- i,(gg(k),k=1,3),(dxds(k,i),k=1,3),(xx(k),k=1,3)
- write (iout,'(a)')
- alph(i)=alphi
- call chainbuild
- enddo
- write (iout,'(a)')
- write (iout,'(a)') '**************** dx/domega'
- write (iout,'(a)')
- do i=2,nres-1
- omegi=omeg(i)
- omeg(i)=omeg(i)+aincr
- do k=1,3
- temp(k,i)=dc(k,nres+i)
- enddo
- call chainbuild
- do k=1,3
- gg(k)=(dc(k,nres+i)-temp(k,i))/aincr
- xx(k)=dabs((gg(k)-dxds(k+3,i))/ &
- (aincr*dabs(dxds(k+3,i))+aincr))
- enddo
- write (iout,'(i4,3e15.6/4x,3e15.6,3f9.3)') &
- i,(gg(k),k=1,3),(dxds(k+3,i),k=1,3),(xx(k),k=1,3)
- write (iout,'(a)')
- omeg(i)=omegi
- call chainbuild
- enddo
- write (iout,'(a)')
- write (iout,'(a)') '**************** dx/dtheta'
- write (iout,'(a)')
- do i=3,nres
- theti=theta(i)
- theta(i)=theta(i)+aincr
- do j=i-1,nres-1
- do k=1,3
- temp(k,j)=dc(k,nres+j)
- enddo
- enddo
- call chainbuild
- do j=i-1,nres-1
- ii = indmat(i-2,j)
-! print *,'i=',i-2,' j=',j-1,' ii=',ii
- do k=1,3
- gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
- xx(k)=dabs((gg(k)-dxdv(k,ii))/ &
- (aincr*dabs(dxdv(k,ii))+aincr))
- enddo
- write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)') &
- i,j,(gg(k),k=1,3),(dxdv(k,ii),k=1,3),(xx(k),k=1,3)
- write(iout,'(a)')
- enddo
- write (iout,'(a)')
- theta(i)=theti
- call chainbuild
- enddo
- write (iout,'(a)') '***************** dx/dphi'
- write (iout,'(a)')
- do i=4,nres
- phi(i)=phi(i)+aincr
- do j=i-1,nres-1
- do k=1,3
- temp(k,j)=dc(k,nres+j)
- enddo
- enddo
- call chainbuild
- do j=i-1,nres-1
- ii = indmat(i-2,j)
-! print *,'ii=',ii
- do k=1,3
- gg(k)=(dc(k,nres+j)-temp(k,j))/aincr
- xx(k)=dabs((gg(k)-dxdv(k+3,ii))/ &
- (aincr*dabs(dxdv(k+3,ii))+aincr))
- enddo
- write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)') &
- i,j,(gg(k),k=1,3),(dxdv(k+3,ii),k=1,3),(xx(k),k=1,3)
- write(iout,'(a)')
- enddo
- phi(i)=phi(i)-aincr
- call chainbuild
- enddo
- write (iout,'(a)') '****************** ddc/dtheta'
- do i=1,nres-2
- thet=theta(i+2)
- theta(i+2)=thet+aincr
- do j=i,nres
- do k=1,3
- temp(k,j)=dc(k,j)
- enddo
- enddo
- call chainbuild
- do j=i+1,nres-1
- ii = indmat(i,j)
-! print *,'ii=',ii
- do k=1,3
- gg(k)=(dc(k,j)-temp(k,j))/aincr
- xx(k)=dabs((gg(k)-dcdv(k,ii))/ &
- (aincr*dabs(dcdv(k,ii))+aincr))
- enddo
- write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)') &
- i,j,(gg(k),k=1,3),(dcdv(k,ii),k=1,3),(xx(k),k=1,3)
- write (iout,'(a)')
- enddo
- do j=1,nres
- do k=1,3
- dc(k,j)=temp(k,j)
- enddo
- enddo
- theta(i+2)=thet
- enddo
- write (iout,'(a)') '******************* ddc/dphi'
- do i=1,nres-3
- phii=phi(i+3)
- phi(i+3)=phii+aincr
- do j=1,nres
- do k=1,3
- temp(k,j)=dc(k,j)
- enddo
- enddo
- call chainbuild
- do j=i+2,nres-1
- ii = indmat(i+1,j)
-! print *,'ii=',ii
- do k=1,3
- gg(k)=(dc(k,j)-temp(k,j))/aincr
- xx(k)=dabs((gg(k)-dcdv(k+3,ii))/ &
- (aincr*dabs(dcdv(k+3,ii))+aincr))
- enddo
- write (iout,'(2i4,3e14.6/8x,3e14.6,3f9.3)') &
- i,j,(gg(k),k=1,3),(dcdv(k+3,ii),k=1,3),(xx(k),k=1,3)
- write (iout,'(a)')
- enddo
- do j=1,nres
- do k=1,3
- dc(k,j)=temp(k,j)
- enddo
- enddo
- phi(i+3)=phii
- enddo
- return
- end subroutine check_cartgrad
-!-----------------------------------------------------------------------------
- subroutine check_ecart
-! Check the gradient of the energy in Cartesian coordinates.
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.VAR'
-! include 'COMMON.CONTACTS'
- use comm_srutu
-!el integer :: icall
-!el common /srutu/ icall
- real(kind=8),dimension(6) :: ggg
- real(kind=8),dimension(3) :: cc,xx,ddc,ddx
- real(kind=8),dimension(6*nres) :: x,g !(maxvar) (maxvar=6*maxres)
- real(kind=8),dimension(6,nres) :: grad_s
- real(kind=8),dimension(0:n_ene) :: energia,energia1
- integer :: uiparm(1)
- real(kind=8) :: urparm(1)
-!EL external fdum
- integer :: nf,i,j,k
- real(kind=8) :: aincr,etot,etot1
- icg=1
- nf=0
- nfl=0
- call zerograd
- aincr=1.0D-7
- print '(a)','CG processor',me,' calling CHECK_CART.'
- nf=0
- icall=0
- call geom_to_var(nvar,x)
- call etotal(energia)
- etot=energia(0)
-!el call enerprint(energia)
- call gradient(nvar,x,nf,g,uiparm,urparm,fdum)
- icall =1
- do i=1,nres
- write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
- enddo
- do i=1,nres
- do j=1,3
- grad_s(j,i)=gradc(j,i,icg)
- grad_s(j+3,i)=gradx(j,i,icg)
- enddo
- enddo
- call flush(iout)
- write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
- do i=1,nres
- do j=1,3
- xx(j)=c(j,i+nres)
- ddc(j)=dc(j,i)
- ddx(j)=dc(j,i+nres)
- enddo
- do j=1,3
- dc(j,i)=dc(j,i)+aincr
- do k=i+1,nres
- c(j,k)=c(j,k)+aincr
- c(j,k+nres)=c(j,k+nres)+aincr
- enddo
- call etotal(energia1)
- etot1=energia1(0)
- ggg(j)=(etot1-etot)/aincr
- dc(j,i)=ddc(j)
- do k=i+1,nres
- c(j,k)=c(j,k)-aincr
- c(j,k+nres)=c(j,k+nres)-aincr
- enddo
- enddo
- do j=1,3
- c(j,i+nres)=c(j,i+nres)+aincr
- dc(j,i+nres)=dc(j,i+nres)+aincr
- call etotal(energia1)
- etot1=energia1(0)
- ggg(j+3)=(etot1-etot)/aincr
- c(j,i+nres)=xx(j)
- dc(j,i+nres)=ddx(j)
- enddo
- write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/)') &
- i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6)
- enddo
- return
- end subroutine check_ecart
-!-----------------------------------------------------------------------------
- subroutine check_ecartint
-! Check the gradient of the energy in Cartesian coordinates.
- use io_base, only: intout
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.CONTROL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.VAR'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.MD'
-! include 'COMMON.LOCAL'
-! include 'COMMON.SPLITELE'
- use comm_srutu
-!el integer :: icall
-!el common /srutu/ icall
- real(kind=8),dimension(6) :: ggg,ggg1
- real(kind=8),dimension(3) :: cc,xx,ddc,ddx
- real(kind=8),dimension(6*nres) :: x,g !(maxvar) (maxvar=6*maxres)
- real(kind=8),dimension(3) :: dcnorm_safe,dxnorm_safe
- real(kind=8),dimension(6,0:nres) :: grad_s,grad_s1 !(6,0:maxres)
- real(kind=8),dimension(nres) :: phi_temp,theta_temp,alph_temp,omeg_temp !(maxres)
- real(kind=8),dimension(0:n_ene) :: energia,energia1
- integer :: uiparm(1)
- real(kind=8) :: urparm(1)
-!EL external fdum
- integer :: i,j,k,nf
- real(kind=8) :: rlambd,aincr,etot,etot1,etot11,etot12,etot2,&
- etot21,etot22
- r_cut=2.0d0
- rlambd=0.3d0
- icg=1
- nf=0
- nfl=0
- call intout
-! call intcartderiv
-! call checkintcartgrad
- call zerograd
- aincr=1.0D-4
- write(iout,*) 'Calling CHECK_ECARTINT.'
- nf=0
- icall=0
- call geom_to_var(nvar,x)
- if (.not.split_ene) then
- call etotal(energia)
- etot=energia(0)
-!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
- call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
- icall =1
- do i=1,nres
- write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
- enddo
- do j=1,3
- grad_s(j,0)=gcart(j,0)
- enddo
- do i=1,nres
- do j=1,3
- grad_s(j,i)=gcart(j,i)
- grad_s(j+3,i)=gxcart(j,i)
- enddo
- enddo
- else
-!- split gradient check
- call zerograd
- call etotal_long(energia)
-!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
- call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
- icall =1
- write (iout,*) "longrange grad"
- do i=1,nres
- write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
- (gxcart(j,i),j=1,3)
- enddo
- do j=1,3
- grad_s(j,0)=gcart(j,0)
- enddo
- do i=1,nres
- do j=1,3
- grad_s(j,i)=gcart(j,i)
- grad_s(j+3,i)=gxcart(j,i)
- enddo
- enddo
- call zerograd
- call etotal_short(energia)
-!el call enerprint(energia)
- call flush(iout)
- write (iout,*) "enter cartgrad"
- call flush(iout)
- call cartgrad
- write (iout,*) "exit cartgrad"
- call flush(iout)
- icall =1
- write (iout,*) "shortrange grad"
- do i=1,nres
- write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
- (gxcart(j,i),j=1,3)
- enddo
- do j=1,3
- grad_s1(j,0)=gcart(j,0)
- enddo
- do i=1,nres
- do j=1,3
- grad_s1(j,i)=gcart(j,i)
- grad_s1(j+3,i)=gxcart(j,i)
- enddo
- enddo
- endif
- write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
- do i=0,nres
- do j=1,3
- xx(j)=c(j,i+nres)
- ddc(j)=dc(j,i)
- ddx(j)=dc(j,i+nres)
- do k=1,3
- dcnorm_safe(k)=dc_norm(k,i)
- dxnorm_safe(k)=dc_norm(k,i+nres)
- enddo
- enddo
- do j=1,3
- dc(j,i)=ddc(j)+aincr
- call chainbuild_cart
-#ifdef MPI
-! Broadcast the order to compute internal coordinates to the slaves.
-! if (nfgtasks.gt.1)
-! & call MPI_Bcast(6,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
-! call int_from_cart1(.false.)
- if (.not.split_ene) then
- call etotal(energia1)
- etot1=energia1(0)
- else
-!- split gradient
- call etotal_long(energia1)
- etot11=energia1(0)
- call etotal_short(energia1)
- etot12=energia1(0)
-! write (iout,*) "etot11",etot11," etot12",etot12
- endif
-!- end split gradient
-! write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
- dc(j,i)=ddc(j)-aincr
- call chainbuild_cart
-! call int_from_cart1(.false.)
- if (.not.split_ene) then
- call etotal(energia1)
- etot2=energia1(0)
- ggg(j)=(etot1-etot2)/(2*aincr)
- else
-!- split gradient
- call etotal_long(energia1)
- etot21=energia1(0)
- ggg(j)=(etot11-etot21)/(2*aincr)
- call etotal_short(energia1)
- etot22=energia1(0)
- ggg1(j)=(etot12-etot22)/(2*aincr)
-!- end split gradient
-! write (iout,*) "etot21",etot21," etot22",etot22
- endif
-! write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2
- dc(j,i)=ddc(j)
- call chainbuild_cart
- enddo
- do j=1,3
- dc(j,i+nres)=ddx(j)+aincr
- call chainbuild_cart
-! write (iout,*) "i",i," j",j," dxnorm+ and dxnorm"
-! write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3)
-! write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3)
-! write (iout,*) "dxnormnorm",dsqrt(
-! & dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2)
-! write (iout,*) "dxnormnormsafe",dsqrt(
-! & dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2)
-! write (iout,*)
- if (.not.split_ene) then
- call etotal(energia1)
- etot1=energia1(0)
- else
-!- split gradient
- call etotal_long(energia1)
- etot11=energia1(0)
- call etotal_short(energia1)
- etot12=energia1(0)
- endif
-!- end split gradient
-! write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
- dc(j,i+nres)=ddx(j)-aincr
- call chainbuild_cart
-! write (iout,*) "i",i," j",j," dxnorm- and dxnorm"
-! write (iout,'(3f15.10)') (dc_norm(k,i+nres),k=1,3)
-! write (iout,'(3f15.10)') (dxnorm_safe(k),k=1,3)
-! write (iout,*)
-! write (iout,*) "dxnormnorm",dsqrt(
-! & dc_norm(1,i+nres)**2+dc_norm(2,i+nres)**2+dc_norm(3,i+nres)**2)
-! write (iout,*) "dxnormnormsafe",dsqrt(
-! & dxnorm_safe(1)**2+dxnorm_safe(2)**2+dxnorm_safe(3)**2)
- if (.not.split_ene) then
- call etotal(energia1)
- etot2=energia1(0)
- ggg(j+3)=(etot1-etot2)/(2*aincr)
- else
-!- split gradient
- call etotal_long(energia1)
- etot21=energia1(0)
- ggg(j+3)=(etot11-etot21)/(2*aincr)
- call etotal_short(energia1)
- etot22=energia1(0)
- ggg1(j+3)=(etot12-etot22)/(2*aincr)
-!- end split gradient
- endif
-! write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot2",etot2
- dc(j,i+nres)=ddx(j)
- call chainbuild_cart
- enddo
- write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)') &
- i,(ggg(k),k=1,6),(grad_s(k,i),k=1,6),(ggg(k)/grad_s(k,i),k=1,6)
- if (split_ene) then
- write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)') &
- i,(ggg1(k),k=1,6),(grad_s1(k,i),k=1,6),(ggg1(k)/grad_s1(k,i),&
- k=1,6)
- write (iout,'(i3,6(1pe12.5)/3x,6(1pe12.5)/3x,6(1pe12.5)/)') &
- i,(ggg(k)+ggg1(k),k=1,6),(grad_s(k,i)+grad_s1(k,i),k=1,6),&
- ((ggg(k)+ggg1(k))/(grad_s(k,i)+grad_s1(k,i)),k=1,6)
- endif
- enddo
- return
- end subroutine check_ecartint
-!-----------------------------------------------------------------------------
- subroutine check_eint
-! Check the gradient of energy in internal coordinates.
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
- use comm_srutu
-!el integer :: icall
-!el common /srutu/ icall
- real(kind=8),dimension(6*nres) :: x,gana,gg !(maxvar) (maxvar=6*maxres)
- integer :: uiparm(1)
- real(kind=8) :: urparm(1)
- real(kind=8),dimension(0:n_ene) :: energia,energia1,energia2
- character(len=6) :: key
-!EL external fdum
- integer :: i,ii,nf
- real(kind=8) :: xi,aincr,etot,etot1,etot2
- call zerograd
- aincr=1.0D-7
- print '(a)','Calling CHECK_INT.'
- nf=0
- nfl=0
- icg=1
- call geom_to_var(nvar,x)
- call var_to_geom(nvar,x)
- call chainbuild
- icall=1
- print *,'ICG=',ICG
- call etotal(energia)
- etot = energia(0)
-!el call enerprint(energia)
- print *,'ICG=',ICG
-#ifdef MPL
- if (MyID.ne.BossID) then
- call mp_bcast(x(1),8*(nvar+3),BossID,fgGroupID)
- nf=x(nvar+1)
- nfl=x(nvar+2)
- icg=x(nvar+3)
- endif
-#endif
- nf=1
- nfl=3
-!d write (iout,'(10f8.3)') (rad2deg*x(i),i=1,nvar)
- call gradient(nvar,x,nf,gana,uiparm,urparm,fdum)
-!d write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar+20) !sp
- icall=1
- do i=1,nvar
- xi=x(i)
- x(i)=xi-0.5D0*aincr
- call var_to_geom(nvar,x)
- call chainbuild
- call etotal(energia1)
- etot1=energia1(0)
- x(i)=xi+0.5D0*aincr
- call var_to_geom(nvar,x)
- call chainbuild
- call etotal(energia2)
- etot2=energia2(0)
- gg(i)=(etot2-etot1)/aincr
- write (iout,*) i,etot1,etot2
- x(i)=xi
- enddo
- write (iout,'(/2a)')' Variable Numerical Analytical',&
- ' RelDiff*100% '
- do i=1,nvar
- if (i.le.nphi) then
- ii=i
- key = ' phi'
- else if (i.le.nphi+ntheta) then
- ii=i-nphi
- key=' theta'
- else if (i.le.nphi+ntheta+nside) then
- ii=i-(nphi+ntheta)
- key=' alpha'
- else
- ii=i-(nphi+ntheta+nside)
- key=' omega'
- endif
- write (iout,'(i3,a,i3,3(1pd16.6))') &
- i,key,ii,gg(i),gana(i),&
- 100.0D0*dabs(gg(i)-gana(i))/(dabs(gana(i))+aincr)
- enddo
- return
- end subroutine check_eint
-!-----------------------------------------------------------------------------
-! econstr_local.F
-!-----------------------------------------------------------------------------
- subroutine Econstr_back
-! MD with umbrella_sampling using Wolyne's distance measure as a constraint
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.CONTROL'
-! include 'COMMON.VAR'
-! include 'COMMON.MD'
- use MD_data
-!#ifndef LANG0
-! include 'COMMON.LANGEVIN'
-!#else
-! include 'COMMON.LANGEVIN.lang0'
-!#endif
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
-! include 'COMMON.TIME1'
- integer :: i,j,ii,k
- real(kind=8) :: utheta_i,dtheta_i,ugamma_i,dgamma_i,dxx,dyy,dzz
-
- if(.not.allocated(utheta)) allocate(utheta(nfrag_back))
- if(.not.allocated(ugamma)) allocate(ugamma(nfrag_back))
- if(.not.allocated(uscdiff)) allocate(uscdiff(nfrag_back))
-
- Uconst_back=0.0d0
- do i=1,nres
- dutheta(i)=0.0d0
- dugamma(i)=0.0d0
- do j=1,3
- duscdiff(j,i)=0.0d0
- duscdiffx(j,i)=0.0d0
- enddo
- enddo
- do i=1,nfrag_back
- ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
-!
-! Deviations from theta angles
-!
- utheta_i=0.0d0
- do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset)
- dtheta_i=theta(j)-thetaref(j)
- utheta_i=utheta_i+0.5d0*dtheta_i*dtheta_i
- dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
- enddo
- utheta(i)=utheta_i/(ii-1)
-!
-! Deviations from gamma angles
-!
- ugamma_i=0.0d0
- do j=ifrag_back(1,i,iset)+3,ifrag_back(2,i,iset)
- dgamma_i=pinorm(phi(j)-phiref(j))
-! write (iout,*) j,phi(j),phi(j)-phiref(j)
- ugamma_i=ugamma_i+0.5d0*dgamma_i*dgamma_i
- dugamma(j-3)=dugamma(j-3)+wfrag_back(2,i,iset)*dgamma_i/(ii-2)
-! write (iout,*) i,j,dgamma_i,wfrag_back(2,i,iset),dugamma(j-3)
- enddo
- ugamma(i)=ugamma_i/(ii-2)
-!
-! Deviations from local SC geometry
-!
- uscdiff(i)=0.0d0
- do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1
- dxx=xxtab(j)-xxref(j)
- dyy=yytab(j)-yyref(j)
- dzz=zztab(j)-zzref(j)
- uscdiff(i)=uscdiff(i)+dxx*dxx+dyy*dyy+dzz*dzz
- do k=1,3
- duscdiff(k,j-1)=duscdiff(k,j-1)+wfrag_back(3,i,iset)* &
- (dXX_C1tab(k,j)*dxx+dYY_C1tab(k,j)*dyy+dZZ_C1tab(k,j)*dzz)/ &
- (ii-1)
- duscdiff(k,j)=duscdiff(k,j)+wfrag_back(3,i,iset)* &
- (dXX_Ctab(k,j)*dxx+dYY_Ctab(k,j)*dyy+dZZ_Ctab(k,j)*dzz)/ &
- (ii-1)
- duscdiffx(k,j)=duscdiffx(k,j)+wfrag_back(3,i,iset)* &
- (dXX_XYZtab(k,j)*dxx+dYY_XYZtab(k,j)*dyy+dZZ_XYZtab(k,j)*dzz) &
- /(ii-1)
- enddo
-! write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
-! & xxref(j),yyref(j),zzref(j)
- enddo
- uscdiff(i)=0.5d0*uscdiff(i)/(ii-1)
-! write (iout,*) i," uscdiff",uscdiff(i)
-!
-! Put together deviations from local geometry
-!
- Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+ &
- wfrag_back(2,i,iset)*ugamma(i)+wfrag_back(3,i,iset)*uscdiff(i)
-! write(iout,*) "i",i," utheta",utheta(i)," ugamma",ugamma(i),
-! & " uconst_back",uconst_back
- utheta(i)=dsqrt(utheta(i))
- ugamma(i)=dsqrt(ugamma(i))
- uscdiff(i)=dsqrt(uscdiff(i))
- enddo
- return
- end subroutine Econstr_back
-!-----------------------------------------------------------------------------
-! energy_p_new-sep_barrier.F
-!-----------------------------------------------------------------------------
- real(kind=8) function sscale(r)
-! include "COMMON.SPLITELE"
- real(kind=8) :: r,gamm
- if(r.lt.r_cut-rlamb) then
- sscale=1.0d0
- else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
- gamm=(r-(r_cut-rlamb))/rlamb
- sscale=1.0d0+gamm*gamm*(2*gamm-3.0d0)
- else
- sscale=0d0
- endif
- return
- end function sscale
-!-----------------------------------------------------------------------------
- subroutine elj_long(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the LJ potential of interaction.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.TORSION'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.NAMES'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CONTACTS'
- real(kind=8),parameter :: accur=1.0d-10
- real(kind=8),dimension(3) :: gg
-!el local variables
- integer :: i,iint,j,k,itypi,itypi1,itypj
- real(kind=8) :: xi,yi,zi,xj,yj,zj,rij,sss,rrij,fac,eps0ij
- real(kind=8) :: e1,e2,evdwij,evdw
-! write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- do i=iatsc_s,iatsc_e
- itypi=itype(i)
- if (itypi.eq.ntyp1) cycle
- itypi1=itype(i+1)
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
-!d write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
-!d & 'iend=',iend(i,iint)
- do j=istart(i,iint),iend(i,iint)
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- rij=xj*xj+yj*yj+zj*zj
- sss=sscale(dsqrt(rij)/sigma(itypi,itypj))
- if (sss.lt.1.0d0) then
- rrij=1.0D0/rij
- eps0ij=eps(itypi,itypj)
- fac=rrij**expon2
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=e1+e2
- evdw=evdw+(1.0d0-sss)*evdwij
-!
-! Calculate the components of the gradient in DC and X
-!
- fac=-rrij*(e1+evdwij)*(1.0d0-sss)
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
- do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k)
- gvdwx(k,j)=gvdwx(k,j)+gg(k)
- gvdwc(k,i)=gvdwc(k,i)-gg(k)
- gvdwc(k,j)=gvdwc(k,j)+gg(k)
- enddo
- endif
- enddo ! j
- enddo ! iint
- enddo ! i
- do i=1,nct
- do j=1,3
- gvdwc(j,i)=expon*gvdwc(j,i)
- gvdwx(j,i)=expon*gvdwx(j,i)
- enddo
- enddo
-!******************************************************************************
-!
-! N O T E !!!
-!
-! To save time, the factor of EXPON has been extracted from ALL components
-! of GVDWC and GRADX. Remember to multiply them by this factor before further
-! use!
-!
-!******************************************************************************
- return
- end subroutine elj_long
-!-----------------------------------------------------------------------------
- subroutine elj_short(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the LJ potential of interaction.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.TORSION'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.NAMES'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CONTACTS'
- real(kind=8),parameter :: accur=1.0d-10
- real(kind=8),dimension(3) :: gg
-!el local variables
- integer :: i,iint,j,k,itypi,itypi1,itypj,num_conti
- real(kind=8) :: xi,yi,zi,xj,yj,zj,rij,sss,rrij,fac,eps0ij
- real(kind=8) :: e1,e2,evdwij,evdw
-! write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- do i=iatsc_s,iatsc_e
- itypi=itype(i)
- if (itypi.eq.ntyp1) cycle
- itypi1=itype(i+1)
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
-! Change 12/1/95
- num_conti=0
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
-!d write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
-!d & 'iend=',iend(i,iint)
- do j=istart(i,iint),iend(i,iint)
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
-! Change 12/1/95 to calculate four-body interactions
- rij=xj*xj+yj*yj+zj*zj
- sss=sscale(dsqrt(rij)/sigma(itypi,itypj))
- if (sss.gt.0.0d0) then
- rrij=1.0D0/rij
- eps0ij=eps(itypi,itypj)
- fac=rrij**expon2
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=e1+e2
- evdw=evdw+sss*evdwij
-!
-! Calculate the components of the gradient in DC and X
-!
- fac=-rrij*(e1+evdwij)*sss
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
- do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k)
- gvdwx(k,j)=gvdwx(k,j)+gg(k)
- gvdwc(k,i)=gvdwc(k,i)-gg(k)
- gvdwc(k,j)=gvdwc(k,j)+gg(k)
- enddo
- endif
- enddo ! j
- enddo ! iint
- enddo ! i
- do i=1,nct
- do j=1,3
- gvdwc(j,i)=expon*gvdwc(j,i)
- gvdwx(j,i)=expon*gvdwx(j,i)
- enddo
- enddo
-!******************************************************************************
-!
-! N O T E !!!
-!
-! To save time, the factor of EXPON has been extracted from ALL components
-! of GVDWC and GRADX. Remember to multiply them by this factor before further
-! use!
-!
-!******************************************************************************
- return
- end subroutine elj_short
-!-----------------------------------------------------------------------------
- subroutine eljk_long(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the LJK potential of interaction.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
- real(kind=8),dimension(3) :: gg
- logical :: scheck
-!el local variables
- integer :: i,iint,j,k,itypi,itypi1,itypj
- real(kind=8) :: rrij,r_inv_ij,xj,yj,zj,xi,yi,zi,fac,evdw,&
- fac_augm,e_augm,rij,sss,r_shift_inv,e1,e2,evdwij
-! print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- do i=iatsc_s,iatsc_e
- itypi=itype(i)
- if (itypi.eq.ntyp1) cycle
- itypi1=itype(i+1)
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- fac_augm=rrij**expon
- e_augm=augm(itypi,itypj)*fac_augm
- r_inv_ij=dsqrt(rrij)
- rij=1.0D0/r_inv_ij
- sss=sscale(rij/sigma(itypi,itypj))
- if (sss.lt.1.0d0) then
- r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
- fac=r_shift_inv**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=e_augm+e1+e2
-!d sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-!d epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-!d write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
-!d & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
-!d & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
-!d & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
-!d & (c(k,i),k=1,3),(c(k,j),k=1,3)
- evdw=evdw+(1.0d0-sss)*evdwij
-!
-! Calculate the components of the gradient in DC and X
-!
- fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
- fac=fac*(1.0d0-sss)
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
- do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k)
- gvdwx(k,j)=gvdwx(k,j)+gg(k)
- gvdwc(k,i)=gvdwc(k,i)-gg(k)
- gvdwc(k,j)=gvdwc(k,j)+gg(k)
- enddo
- endif
- enddo ! j
- enddo ! iint
- enddo ! i
- do i=1,nct
- do j=1,3
- gvdwc(j,i)=expon*gvdwc(j,i)
- gvdwx(j,i)=expon*gvdwx(j,i)
- enddo
- enddo
- return
- end subroutine eljk_long
-!-----------------------------------------------------------------------------
- subroutine eljk_short(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the LJK potential of interaction.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
- real(kind=8),dimension(3) :: gg
- logical :: scheck
-!el local variables
- integer :: i,iint,j,k,itypi,itypi1,itypj
- real(kind=8) :: rrij,r_inv_ij,xj,yj,zj,xi,yi,zi,fac,evdw,&
- fac_augm,e_augm,rij,sss,r_shift_inv,e1,e2,evdwij
-! print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- do i=iatsc_s,iatsc_e
- itypi=itype(i)
- if (itypi.eq.ntyp1) cycle
- itypi1=itype(i+1)
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- fac_augm=rrij**expon
- e_augm=augm(itypi,itypj)*fac_augm
- r_inv_ij=dsqrt(rrij)
- rij=1.0D0/r_inv_ij
- sss=sscale(rij/sigma(itypi,itypj))
- if (sss.gt.0.0d0) then
- r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
- fac=r_shift_inv**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=e_augm+e1+e2
-!d sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-!d epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-!d write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
-!d & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
-!d & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
-!d & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
-!d & (c(k,i),k=1,3),(c(k,j),k=1,3)
- evdw=evdw+sss*evdwij
-!
-! Calculate the components of the gradient in DC and X
-!
- fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
- fac=fac*sss
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
- do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k)
- gvdwx(k,j)=gvdwx(k,j)+gg(k)
- gvdwc(k,i)=gvdwc(k,i)-gg(k)
- gvdwc(k,j)=gvdwc(k,j)+gg(k)
- enddo
- endif
- enddo ! j
- enddo ! iint
- enddo ! i
- do i=1,nct
- do j=1,3
- gvdwc(j,i)=expon*gvdwc(j,i)
- gvdwx(j,i)=expon*gvdwx(j,i)
- enddo
- enddo
- return
- end subroutine eljk_short
-!-----------------------------------------------------------------------------
- subroutine ebp_long(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the Berne-Pechukas potential of interaction.
-!
- use calc_data
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.NAMES'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CALC'
- use comm_srutu
-!el integer :: icall
-!el common /srutu/ icall
-! double precision rrsave(maxdim)
- logical :: lprn
-!el local variables
- integer :: iint,itypi,itypi1,itypj
- real(kind=8) :: rrij,xi,yi,zi,fac
- real(kind=8) :: sss,e1,e2,evdw,sigm,epsi
- evdw=0.0D0
-! print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
-! if (icall.eq.0) then
-! lprn=.true.
-! else
- lprn=.false.
-! endif
-!el ind=0
- do i=iatsc_s,iatsc_e
- itypi=itype(i)
- if (itypi.eq.ntyp1) cycle
- itypi1=itype(i+1)
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
-! dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
-!el ind=ind+1
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
-! dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(j+nres)
- chi1=chi(itypi,itypj)
- chi2=chi(itypj,itypi)
- chi12=chi1*chi2
- chip1=chip(itypi)
- chip2=chip(itypj)
- chip12=chip1*chip2
- alf1=alp(itypi)
- alf2=alp(itypj)
- alf12=0.5D0*(alf1+alf2)
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij)
- sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-
- if (sss.lt.1.0d0) then
-
-! Calculate the angle-dependent terms of energy & contributions to derivatives.
- call sc_angular
-! Calculate whole angle-dependent part of epsilon and contributions
-! to its derivatives
- fac=(rrij*sigsq)**expon2
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=eps1*eps2rt*eps3rt*(e1+e2)
- eps2der=evdwij*eps3rt
- eps3der=evdwij*eps2rt
- evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+evdwij*(1.0d0-sss)
- if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-!d write (iout,'(2(a3,i3,2x),15(0pf7.3))')
-!d & restyp(itypi),i,restyp(itypj),j,
-!d & epsi,sigm,chi1,chi2,chip1,chip2,
-!d & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
-!d & om1,om2,om12,1.0D0/dsqrt(rrij),
-!d & evdwij
- endif
-! Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)
- sigder=fac/sigsq
- fac=rrij*fac
-! Calculate radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-! Calculate the angular part of the gradient and sum add the contributions
-! to the appropriate components of the Cartesian gradient.
- call sc_grad_scale(1.0d0-sss)
- endif
- enddo ! j
- enddo ! iint
- enddo ! i
-! stop
- return
- end subroutine ebp_long
-!-----------------------------------------------------------------------------
- subroutine ebp_short(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the Berne-Pechukas potential of interaction.
-!
- use calc_data
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.NAMES'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CALC'
- use comm_srutu
-!el integer :: icall
-!el common /srutu/ icall
-! double precision rrsave(maxdim)
- logical :: lprn
-!el local variables
- integer :: iint,itypi,itypi1,itypj
- real(kind=8) :: rrij,xi,yi,zi,fac,sigm,epsi
- real(kind=8) :: sss,e1,e2,evdw
- evdw=0.0D0
-! print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
-! if (icall.eq.0) then
-! lprn=.true.
-! else
- lprn=.false.
-! endif
-!el ind=0
- do i=iatsc_s,iatsc_e
- itypi=itype(i)
- if (itypi.eq.ntyp1) cycle
- itypi1=itype(i+1)
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
-! dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
-!el ind=ind+1
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
-! dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(j+nres)
- chi1=chi(itypi,itypj)
- chi2=chi(itypj,itypi)
- chi12=chi1*chi2
- chip1=chip(itypi)
- chip2=chip(itypj)
- chip12=chip1*chip2
- alf1=alp(itypi)
- alf2=alp(itypj)
- alf12=0.5D0*(alf1+alf2)
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij)
- sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-
- if (sss.gt.0.0d0) then
-
-! Calculate the angle-dependent terms of energy & contributions to derivatives.
- call sc_angular
-! Calculate whole angle-dependent part of epsilon and contributions
-! to its derivatives
- fac=(rrij*sigsq)**expon2
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=eps1*eps2rt*eps3rt*(e1+e2)
- eps2der=evdwij*eps3rt
- eps3der=evdwij*eps2rt
- evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+evdwij*sss
- if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-!d write (iout,'(2(a3,i3,2x),15(0pf7.3))')
-!d & restyp(itypi),i,restyp(itypj),j,
-!d & epsi,sigm,chi1,chi2,chip1,chip2,
-!d & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
-!d & om1,om2,om12,1.0D0/dsqrt(rrij),
-!d & evdwij
- endif
-! Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)
- sigder=fac/sigsq
- fac=rrij*fac
-! Calculate radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-! Calculate the angular part of the gradient and sum add the contributions
-! to the appropriate components of the Cartesian gradient.
- call sc_grad_scale(sss)
- endif
- enddo ! j
- enddo ! iint
- enddo ! i
-! stop
- return
- end subroutine ebp_short
-!-----------------------------------------------------------------------------
- subroutine egb_long(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the Gay-Berne potential of interaction.
-!
- use calc_data
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.NAMES'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CALC'
-! include 'COMMON.CONTROL'
- logical :: lprn
-!el local variables
- integer :: iint,itypi,itypi1,itypj
- real(kind=8) :: rrij,xi,yi,zi,fac,sigm,epsi,sig,sig0ij,rij_shift
- real(kind=8) :: sss,e1,e2,evdw
- evdw=0.0D0
-!cccc energy_dec=.false.
-! print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- lprn=.false.
-! if (icall.eq.0) lprn=.false.
-!el ind=0
- do i=iatsc_s,iatsc_e
- itypi=itype(i)
- if (itypi.eq.ntyp1) cycle
- itypi1=itype(i+1)
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
-! dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-! write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
-! write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
-!el ind=ind+1
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
-! dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(j+nres)
-! write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
-! & 1.0d0/vbld(j+nres)
-! write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
- sig0ij=sigma(itypi,itypj)
- chi1=chi(itypi,itypj)
- chi2=chi(itypj,itypi)
- chi12=chi1*chi2
- chip1=chip(itypi)
- chip2=chip(itypj)
- chip12=chip1*chip2
- alf1=alp(itypi)
- alf2=alp(itypj)
- alf12=0.5D0*(alf1+alf2)
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij)
- sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-
- if (sss.lt.1.0d0) then
-
-! Calculate angle-dependent terms of energy and contributions to their
-! derivatives.
- call sc_angular
- sigsq=1.0D0/sigsq
- sig=sig0ij*dsqrt(sigsq)
- rij_shift=1.0D0/rij-sig+sig0ij
-! for diagnostics; uncomment
-! rij_shift=1.2*sig0ij
-! I hate to put IF's in the loops, but here don't have another choice!!!!
- if (rij_shift.le.0.0D0) then
- evdw=1.0D20
-!d write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-!d & restyp(itypi),i,restyp(itypj),j,
-!d & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
- return
- endif
- sigder=-sig*sigsq
-!---------------------------------------------------------------
- rij_shift=1.0D0/rij_shift
- fac=rij_shift**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=eps1*eps2rt*eps3rt*(e1+e2)
- eps2der=evdwij*eps3rt
- eps3der=evdwij*eps2rt
-! write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
-! & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
- evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+evdwij*(1.0d0-sss)
- if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
- write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
- restyp(itypi),i,restyp(itypj),j,&
- epsi,sigm,chi1,chi2,chip1,chip2,&
- eps1,eps2rt**2,eps3rt**2,sig,sig0ij,&
- om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,&
- evdwij
- endif
-
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
- 'evdw',i,j,evdwij
-! if (energy_dec) write (iout,*) &
-! 'evdw',i,j,evdwij,"egb_long"
-
-! Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)*rij_shift
- sigder=fac*sigder
- fac=rij*fac
-! fac=0.0d0
-! Calculate the radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-! Calculate angular part of the gradient.
- call sc_grad_scale(1.0d0-sss)
- endif
- enddo ! j
- enddo ! iint
- enddo ! i
-! write (iout,*) "Number of loop steps in EGB:",ind
-!ccc energy_dec=.false.
- return
- end subroutine egb_long
-!-----------------------------------------------------------------------------
- subroutine egb_short(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the Gay-Berne potential of interaction.
-!
- use calc_data
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.NAMES'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CALC'
-! include 'COMMON.CONTROL'
- logical :: lprn
-!el local variables
- integer :: iint,itypi,itypi1,itypj
- real(kind=8) :: rrij,xi,yi,zi,fac,sigm,epsi,sig0ij,sig
- real(kind=8) :: sss,e1,e2,evdw,rij_shift
- evdw=0.0D0
-!cccc energy_dec=.false.
-! print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- lprn=.false.
-! if (icall.eq.0) lprn=.false.
-!el ind=0
- do i=iatsc_s,iatsc_e
- itypi=itype(i)
- if (itypi.eq.ntyp1) cycle
- itypi1=itype(i+1)
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
-! dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-! write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
-! write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
-!el ind=ind+1
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
-! dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(j+nres)
-! write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
-! & 1.0d0/vbld(j+nres)
-! write (iout,*) "i",i," j", j," itype",itype(i),itype(j)
- sig0ij=sigma(itypi,itypj)
- chi1=chi(itypi,itypj)
- chi2=chi(itypj,itypi)
- chi12=chi1*chi2
- chip1=chip(itypi)
- chip2=chip(itypj)
- chip12=chip1*chip2
- alf1=alp(itypi)
- alf2=alp(itypj)
- alf12=0.5D0*(alf1+alf2)
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij)
- sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-
- if (sss.gt.0.0d0) then
-
-! Calculate angle-dependent terms of energy and contributions to their
-! derivatives.
- call sc_angular
- sigsq=1.0D0/sigsq
- sig=sig0ij*dsqrt(sigsq)
- rij_shift=1.0D0/rij-sig+sig0ij
-! for diagnostics; uncomment
-! rij_shift=1.2*sig0ij
-! I hate to put IF's in the loops, but here don't have another choice!!!!
- if (rij_shift.le.0.0D0) then
- evdw=1.0D20
-!d write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-!d & restyp(itypi),i,restyp(itypj),j,
-!d & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
- return
- endif
- sigder=-sig*sigsq
-!---------------------------------------------------------------
- rij_shift=1.0D0/rij_shift
- fac=rij_shift**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=eps1*eps2rt*eps3rt*(e1+e2)
- eps2der=evdwij*eps3rt
- eps3der=evdwij*eps2rt
-! write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
-! & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
- evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+evdwij*sss
- if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
- write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
- restyp(itypi),i,restyp(itypj),j,&
- epsi,sigm,chi1,chi2,chip1,chip2,&
- eps1,eps2rt**2,eps3rt**2,sig,sig0ij,&
- om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,&
- evdwij
- endif
-
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
- 'evdw',i,j,evdwij
-! if (energy_dec) write (iout,*) &
-! 'evdw',i,j,evdwij,"egb_short"
-
-! Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)*rij_shift
- sigder=fac*sigder
- fac=rij*fac
-! fac=0.0d0
-! Calculate the radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-! Calculate angular part of the gradient.
- call sc_grad_scale(sss)
- endif
- enddo ! j
- enddo ! iint
- enddo ! i
-! write (iout,*) "Number of loop steps in EGB:",ind
-!ccc energy_dec=.false.
- return
- end subroutine egb_short
-!-----------------------------------------------------------------------------
- subroutine egbv_long(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the Gay-Berne-Vorobjev potential of interaction.
-!
- use calc_data
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.NAMES'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CALC'
- use comm_srutu
-!el integer :: icall
-!el common /srutu/ icall
- logical :: lprn
-!el local variables
- integer :: iint,itypi,itypi1,itypj
- real(kind=8) :: rrij,xi,yi,zi,fac,sigm,epsi,r0ij,sig,sig0ij
- real(kind=8) :: sss,e1,e2,evdw,fac_augm,e_augm,rij_shift
- evdw=0.0D0
-! print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- lprn=.false.
-! if (icall.eq.0) lprn=.true.
-!el ind=0
- do i=iatsc_s,iatsc_e
- itypi=itype(i)
- if (itypi.eq.ntyp1) cycle
- itypi1=itype(i+1)
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
-! dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
-!el ind=ind+1
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
-! dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(j+nres)
- sig0ij=sigma(itypi,itypj)
- r0ij=r0(itypi,itypj)
- chi1=chi(itypi,itypj)
- chi2=chi(itypj,itypi)
- chi12=chi1*chi2
- chip1=chip(itypi)
- chip2=chip(itypj)
- chip12=chip1*chip2
- alf1=alp(itypi)
- alf2=alp(itypj)
- alf12=0.5D0*(alf1+alf2)
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij)
-
- sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-
- if (sss.lt.1.0d0) then
-
-! Calculate angle-dependent terms of energy and contributions to their
-! derivatives.
- call sc_angular
- sigsq=1.0D0/sigsq
- sig=sig0ij*dsqrt(sigsq)
- rij_shift=1.0D0/rij-sig+r0ij
-! I hate to put IF's in the loops, but here don't have another choice!!!!
- if (rij_shift.le.0.0D0) then
- evdw=1.0D20
- return
- endif
- sigder=-sig*sigsq
-!---------------------------------------------------------------
- rij_shift=1.0D0/rij_shift
- fac=rij_shift**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=eps1*eps2rt*eps3rt*(e1+e2)
- eps2der=evdwij*eps3rt
- eps3der=evdwij*eps2rt
- fac_augm=rrij**expon
- e_augm=augm(itypi,itypj)*fac_augm
- evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+(evdwij+e_augm)*(1.0d0-sss)
- if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
- write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
- restyp(itypi),i,restyp(itypj),j,&
- epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),&
- chi1,chi2,chip1,chip2,&
- eps1,eps2rt**2,eps3rt**2,&
- om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,&
- evdwij+e_augm
- endif
-! Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)*rij_shift
- sigder=fac*sigder
- fac=rij*fac-2*expon*rrij*e_augm
-! Calculate the radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-! Calculate angular part of the gradient.
- call sc_grad_scale(1.0d0-sss)
- endif
- enddo ! j
- enddo ! iint
- enddo ! i
- end subroutine egbv_long
-!-----------------------------------------------------------------------------
- subroutine egbv_short(evdw)
-!
-! This subroutine calculates the interaction energy of nonbonded side chains
-! assuming the Gay-Berne-Vorobjev potential of interaction.
-!
- use calc_data
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.NAMES'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CALC'
- use comm_srutu
-!el integer :: icall
-!el common /srutu/ icall
- logical :: lprn
-!el local variables
- integer :: iint,itypi,itypi1,itypj
- real(kind=8) :: rrij,xi,yi,zi,fac,sigm,epsi,rij_shift
- real(kind=8) :: sss,e1,e2,evdw,r0ij,sig,sig0ij,fac_augm,e_augm
- evdw=0.0D0
-! print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- lprn=.false.
-! if (icall.eq.0) lprn=.true.
-!el ind=0
- do i=iatsc_s,iatsc_e
- itypi=itype(i)
- if (itypi.eq.ntyp1) cycle
- itypi1=itype(i+1)
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
-! dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-!
-! Calculate SC interaction energy.
-!
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
-!el ind=ind+1
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
-! dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(j+nres)
- sig0ij=sigma(itypi,itypj)
- r0ij=r0(itypi,itypj)
- chi1=chi(itypi,itypj)
- chi2=chi(itypj,itypi)
- chi12=chi1*chi2
- chip1=chip(itypi)
- chip2=chip(itypj)
- chip12=chip1*chip2
- alf1=alp(itypi)
- alf2=alp(itypj)
- alf12=0.5D0*(alf1+alf2)
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij)
-
- sss=sscale(1.0d0/(rij*sigmaii(itypi,itypj)))
-
- if (sss.gt.0.0d0) then
-
-! Calculate angle-dependent terms of energy and contributions to their
-! derivatives.
- call sc_angular
- sigsq=1.0D0/sigsq
- sig=sig0ij*dsqrt(sigsq)
- rij_shift=1.0D0/rij-sig+r0ij
-! I hate to put IF's in the loops, but here don't have another choice!!!!
- if (rij_shift.le.0.0D0) then
- evdw=1.0D20
- return
- endif
- sigder=-sig*sigsq
-!---------------------------------------------------------------
- rij_shift=1.0D0/rij_shift
- fac=rij_shift**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- evdwij=eps1*eps2rt*eps3rt*(e1+e2)
- eps2der=evdwij*eps3rt
- eps3der=evdwij*eps2rt
- fac_augm=rrij**expon
- e_augm=augm(itypi,itypj)*fac_augm
- evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+(evdwij+e_augm)*sss
- if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
- write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
- restyp(itypi),i,restyp(itypj),j,&
- epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),&
- chi1,chi2,chip1,chip2,&
- eps1,eps2rt**2,eps3rt**2,&
- om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,&
- evdwij+e_augm
- endif
-! Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)*rij_shift
- sigder=fac*sigder
- fac=rij*fac-2*expon*rrij*e_augm
-! Calculate the radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-! Calculate angular part of the gradient.
- call sc_grad_scale(sss)
- endif
- enddo ! j
- enddo ! iint
- enddo ! i
- end subroutine egbv_short
-!-----------------------------------------------------------------------------
- subroutine eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
-!
-! This subroutine calculates the average interaction energy and its gradient
-! in the virtual-bond vectors between non-adjacent peptide groups, based on
-! the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
-! The potential depends both on the distance of peptide-group centers and on
-! the orientation of the CA-CA virtual bonds.
-!
-! implicit real*8 (a-h,o-z)
-
- use comm_locel
-#ifdef MPI
- include 'mpif.h'
-#endif
-! include 'DIMENSIONS'
-! include 'COMMON.CONTROL'
-! include 'COMMON.SETUP'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VECTORS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.TIME1'
- real(kind=8),dimension(3) :: ggg,gggp,gggm,erij,dcosb,dcosg
- real(kind=8),dimension(3,3) ::erder,uryg,urzg,vryg,vrzg
- real(kind=8),dimension(2,2) :: acipa !el,a_temp
-!el real(kind=8),dimension(3,4) :: agg,aggi,aggi1,aggj,aggj1
- real(kind=8),dimension(4) :: muij
-!el integer :: num_conti,j1,j2
-!el real(kind=8) :: a22,a23,a32,a33,dxi,dyi,dzi,dx_normi,dy_normi,&
-!el dz_normi,xmedi,ymedi,zmedi
-!el common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,&
-!el dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,&
-!el num_conti,j1,j2
-! 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
-#ifdef MOMENT
- real(kind=8) :: scal_el=1.0d0
-#else
- real(kind=8) :: scal_el=0.5d0
-#endif
-! 12/13/98
-! 13-go grudnia roku pamietnego...
- real(kind=8),dimension(3,3) :: unmat=reshape((/1.0d0,0.0d0,0.0d0,&
- 0.0d0,1.0d0,0.0d0,&
- 0.0d0,0.0d0,1.0d0/),shape(unmat))
-!el local variables
- integer :: i,j,k
- real(kind=8) :: fac
- real(kind=8) :: dxj,dyj,dzj
- real(kind=8) :: ees,evdw1,eel_loc,eello_turn3,eello_turn4
-
-! allocate(num_cont_hb(nres)) !(maxres)
-!d write(iout,*) 'In EELEC'
-!d do i=1,nloctyp
-!d write(iout,*) 'Type',i
-!d write(iout,*) 'B1',B1(:,i)
-!d write(iout,*) 'B2',B2(:,i)
-!d write(iout,*) 'CC',CC(:,:,i)
-!d write(iout,*) 'DD',DD(:,:,i)
-!d write(iout,*) 'EE',EE(:,:,i)
-!d enddo
-!d call check_vecgrad
-!d stop
- if (icheckgrad.eq.1) then
- do i=1,nres-1
- fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
- do k=1,3
- dc_norm(k,i)=dc(k,i)*fac
- enddo
-! write (iout,*) 'i',i,' fac',fac
- enddo
- endif
- if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 &
- .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or. &
- wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
-! call vec_and_deriv
-#ifdef TIMING
- time01=MPI_Wtime()
-#endif
- call set_matrices
-#ifdef TIMING
- time_mat=time_mat+MPI_Wtime()-time01
-#endif
- endif
-!d do i=1,nres-1
-!d write (iout,*) 'i=',i
-!d do k=1,3
-!d write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
-!d enddo
-!d do k=1,3
-!d write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
-!d & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
-!d enddo
-!d enddo
- t_eelecij=0.0d0
- ees=0.0D0
- evdw1=0.0D0
- eel_loc=0.0d0
- eello_turn3=0.0d0
- eello_turn4=0.0d0
-!el ind=0
- do i=1,nres
- num_cont_hb(i)=0
- enddo
-!d print '(a)','Enter EELEC'
-!d write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
-! if (.not.allocated(gel_loc_loc)) allocate(gel_loc_loc(nres)) !(maxvar)(maxvar=6*maxres)
-! if (.not.allocated(gcorr_loc)) allocate(gcorr_loc(nres)) !(maxvar)(maxvar=6*maxres)
- do i=1,nres
- gel_loc_loc(i)=0.0d0
- gcorr_loc(i)=0.0d0
- enddo
-!
-!
-! 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
-!
-! Loop over i,i+2 and i,i+3 pairs of the peptide groups
-!
- do i=iturn3_start,iturn3_end
- if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1 &
- .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
- dxi=dc(1,i)
- dyi=dc(2,i)
- dzi=dc(3,i)
- dx_normi=dc_norm(1,i)
- dy_normi=dc_norm(2,i)
- dz_normi=dc_norm(3,i)
- xmedi=c(1,i)+0.5d0*dxi
- ymedi=c(2,i)+0.5d0*dyi
- zmedi=c(3,i)+0.5d0*dzi
- num_conti=0
- call eelecij_scale(i,i+2,ees,evdw1,eel_loc)
- if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
- num_cont_hb(i)=num_conti
- enddo
- do i=iturn4_start,iturn4_end
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 &
- .or. itype(i+3).eq.ntyp1 &
- .or. itype(i+4).eq.ntyp1) cycle
- dxi=dc(1,i)
- dyi=dc(2,i)
- dzi=dc(3,i)
- dx_normi=dc_norm(1,i)
- dy_normi=dc_norm(2,i)
- dz_normi=dc_norm(3,i)
- xmedi=c(1,i)+0.5d0*dxi
- ymedi=c(2,i)+0.5d0*dyi
- zmedi=c(3,i)+0.5d0*dzi
- num_conti=num_cont_hb(i)
- call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
- if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) &
- call eturn4(i,eello_turn4)
- num_cont_hb(i)=num_conti
- enddo ! i
-!
-! Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
-!
- do i=iatel_s,iatel_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
- dxi=dc(1,i)
- dyi=dc(2,i)
- dzi=dc(3,i)
- dx_normi=dc_norm(1,i)
- dy_normi=dc_norm(2,i)
- dz_normi=dc_norm(3,i)
- xmedi=c(1,i)+0.5d0*dxi
- ymedi=c(2,i)+0.5d0*dyi
- zmedi=c(3,i)+0.5d0*dzi
-! write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
- num_conti=num_cont_hb(i)
- do j=ielstart(i),ielend(i)
- if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
- call eelecij_scale(i,j,ees,evdw1,eel_loc)
- enddo ! j
- num_cont_hb(i)=num_conti
- enddo ! i
-! write (iout,*) "Number of loop steps in EELEC:",ind
-!d do i=1,nres
-!d write (iout,'(i3,3f10.5,5x,3f10.5)')
-!d & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
-!d enddo
-! 12/7/99 Adam eello_turn3 will be considered as a separate energy term
-!cc eel_loc=eel_loc+eello_turn3
-!d print *,"Processor",fg_rank," t_eelecij",t_eelecij
- return
- end subroutine eelec_scale
-!-----------------------------------------------------------------------------
- subroutine eelecij_scale(i,j,ees,evdw1,eel_loc)
-! implicit real*8 (a-h,o-z)
-
- use comm_locel
-! include 'DIMENSIONS'
-#ifdef MPI
- include "mpif.h"
-#endif
-! include 'COMMON.CONTROL'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VECTORS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.TIME1'
- real(kind=8),dimension(3) :: ggg,gggp,gggm,erij,dcosb,dcosg
- real(kind=8),dimension(3,3) :: erder,uryg,urzg,vryg,vrzg
- real(kind=8),dimension(2,2) :: acipa !el,a_temp
-!el real(kind=8),dimension(3,4) :: agg,aggi,aggi1,aggj,aggj1
- real(kind=8),dimension(4) :: muij
-!el integer :: num_conti,j1,j2
-!el real(kind=8) :: a22,a23,a32,a33,dxi,dyi,dzi,dx_normi,dy_normi,&
-!el dz_normi,xmedi,ymedi,zmedi
-!el common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,&
-!el dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,&
-!el num_conti,j1,j2
-! 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
-#ifdef MOMENT
- real(kind=8) :: scal_el=1.0d0
-#else
- real(kind=8) :: scal_el=0.5d0
-#endif
-! 12/13/98
-! 13-go grudnia roku pamietnego...
- real(kind=8),dimension(3,3) :: unmat=reshape((/1.0d0,0.0d0,0.0d0,&
- 0.0d0,1.0d0,0.0d0,&
- 0.0d0,0.0d0,1.0d0/),shape(unmat))
-!el local variables
- integer :: i,j,k,l,iteli,itelj,kkk,kkll,m
- real(kind=8) :: aaa,bbb,ael6i,ael3i,dxj,dyj,dzj
- real(kind=8) :: xj,yj,zj,rij,rrmij,rmij,sss,r3ij,r6ij,fac
- real(kind=8) :: cosa,cosb,cosg,ev1,ev2,fac3,fac4,evdwij
- real(kind=8) :: el1,el2,eesij,ees0ij,r0ij,fcont,fprimcont
- real(kind=8) :: ees0tmp,ees0pij1,ees0mij1,ees0pijp,ees0mijp
- real(kind=8) :: ees,evdw1,eel_loc,eel_loc_ij,dx_normj,dy_normj,&
- dz_normj,facvdw,facel,fac1,facr,ecosa,ecosb,ecosg,&
- ury,urz,vry,vrz,a22der,a23der,a32der,a33der,cosa4,&
- wij,cosbg1,cosbg2,ees0pij,ees0mij,fac3p,ecosa1,ecosb1,&
- ecosg1,ecosa2,ecosb2,ecosg2,ecosap,ecosbp,ecosgp,&
- ecosam,ecosbm,ecosgm,ghalf,time00
-! integer :: maxconts
-! maxconts = nres/4
-! allocate(gacontp_hb1(3,maxconts,nres)) !(3,maxconts,maxres) ! (maxconts=maxres/4)
-! allocate(gacontp_hb2(3,maxconts,nres)) !(3,maxconts,maxres) ! (maxconts=maxres/4)
-! allocate(gacontp_hb3(3,maxconts,nres)) !(3,maxconts,maxres) ! (maxconts=maxres/4)
-! allocate(gacontm_hb1(3,maxconts,nres)) !(3,maxconts,maxres) ! (maxconts=maxres/4)
-! allocate(gacontm_hb2(3,maxconts,nres)) !(3,maxconts,maxres) ! (maxconts=maxres/4)
-! allocate(gacontm_hb3(3,maxconts,nres)) !(3,maxconts,maxres) ! (maxconts=maxres/4)
-! allocate(gacont_hbr(3,maxconts,nres)) !(3,maxconts,maxres) ! (maxconts=maxres/4)
-! allocate(grij_hb_cont(3,maxconts,nres)) !(3,maxconts,maxres) ! (maxconts=maxres/4)
-! allocate(facont_hb(maxconts,nres)) !(maxconts,maxres)
-! allocate(ees0p(maxconts,nres)) !(maxconts,maxres)
-! allocate(ees0m(maxconts,nres)) !(maxconts,maxres)
-! allocate(d_cont(maxconts,nres)) !(maxconts,maxres)
-! allocate(jcont_hb(maxconts,nres)) !(maxconts,maxres)
-
-! allocate(a_chuj(2,2,maxconts,nres)) !(2,2,maxconts,maxres)
-! allocate(a_chuj_der(2,2,3,5,maxconts,nres)) !(2,2,3,5,maxconts,maxres)
-
-#ifdef MPI
- time00=MPI_Wtime()
-#endif
-!d write (iout,*) "eelecij",i,j
-!el ind=ind+1
- iteli=itel(i)
- itelj=itel(j)
- if (j.eq.i+2 .and. itelj.eq.2) iteli=2
- aaa=app(iteli,itelj)
- bbb=bpp(iteli,itelj)
- ael6i=ael6(iteli,itelj)
- ael3i=ael3(iteli,itelj)
- dxj=dc(1,j)
- dyj=dc(2,j)
- dzj=dc(3,j)
- dx_normj=dc_norm(1,j)
- dy_normj=dc_norm(2,j)
- dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
- rij=xj*xj+yj*yj+zj*zj
- rrmij=1.0D0/rij
- rij=dsqrt(rij)
- rmij=1.0D0/rij
-! For extracting the short-range part of Evdwpp
- sss=sscale(rij/rpp(iteli,itelj))
-
- r3ij=rrmij*rmij
- r6ij=r3ij*r3ij
- cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
- cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
- cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
- fac=cosa-3.0D0*cosb*cosg
- ev1=aaa*r6ij*r6ij
-! 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
- if (j.eq.i+2) ev1=scal_el*ev1
- ev2=bbb*r6ij
- fac3=ael6i*r6ij
- fac4=ael3i*r3ij
- evdwij=ev1+ev2
- el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
- el2=fac4*fac
- eesij=el1+el2
-! 12/26/95 - for the evaluation of multi-body H-bonding interactions
- ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
- ees=ees+eesij
- evdw1=evdw1+evdwij*(1.0d0-sss)
-!d write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
-!d & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
-!d & 1.0D0/dsqrt(rrmij),evdwij,eesij,
-!d & xmedi,ymedi,zmedi,xj,yj,zj
-
- if (energy_dec) then
- write (iout,'(a6,2i5,0pf7.3,f7.3)') 'evdw1',i,j,evdwij,sss
- write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
- endif
-
-!
-! Calculate contributions to the Cartesian gradient.
-!
-#ifdef SPLITELE
- facvdw=-6*rrmij*(ev1+evdwij)*(1.0d0-sss)
- facel=-3*rrmij*(el1+eesij)
- fac1=fac
- erij(1)=xj*rmij
- erij(2)=yj*rmij
- erij(3)=zj*rmij
-!
-! Radial derivatives. First process both termini of the fragment (i,j)
-!
- ggg(1)=facel*xj
- ggg(2)=facel*yj
- ggg(3)=facel*zj
-! do k=1,3
-! ghalf=0.5D0*ggg(k)
-! gelc(k,i)=gelc(k,i)+ghalf
-! gelc(k,j)=gelc(k,j)+ghalf
-! enddo
-! 9/28/08 AL Gradient compotents will be summed only at the end
- do k=1,3
- gelc_long(k,j)=gelc_long(k,j)+ggg(k)
- gelc_long(k,i)=gelc_long(k,i)-ggg(k)
- enddo
-!
-! Loop over residues i+1 thru j-1.
-!
-!grad do k=i+1,j-1
-!grad do l=1,3
-!grad gelc(l,k)=gelc(l,k)+ggg(l)
-!grad enddo
-!grad enddo
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
-! do k=1,3
-! ghalf=0.5D0*ggg(k)
-! gvdwpp(k,i)=gvdwpp(k,i)+ghalf
-! gvdwpp(k,j)=gvdwpp(k,j)+ghalf
-! enddo
-! 9/28/08 AL Gradient compotents will be summed only at the end
- do k=1,3
- gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
- gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
- enddo
-!
-! Loop over residues i+1 thru j-1.
-!
-!grad do k=i+1,j-1
-!grad do l=1,3
-!grad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
-!grad enddo
-!grad enddo
-#else
- facvdw=ev1+evdwij*(1.0d0-sss)
- facel=el1+eesij
- fac1=fac
- fac=-3*rrmij*(facvdw+facvdw+facel)
- erij(1)=xj*rmij
- erij(2)=yj*rmij
- erij(3)=zj*rmij
-!
-! Radial derivatives. First process both termini of the fragment (i,j)
-!
- ggg(1)=fac*xj
- ggg(2)=fac*yj
- ggg(3)=fac*zj
-! do k=1,3
-! ghalf=0.5D0*ggg(k)
-! gelc(k,i)=gelc(k,i)+ghalf
-! gelc(k,j)=gelc(k,j)+ghalf
-! enddo
-! 9/28/08 AL Gradient compotents will be summed only at the end
- do k=1,3
- gelc_long(k,j)=gelc(k,j)+ggg(k)
- gelc_long(k,i)=gelc(k,i)-ggg(k)
- enddo
-!
-! Loop over residues i+1 thru j-1.
-!
-!grad do k=i+1,j-1
-!grad do l=1,3
-!grad gelc(l,k)=gelc(l,k)+ggg(l)
-!grad enddo
-!grad enddo
-! 9/28/08 AL Gradient compotents will be summed only at the end
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
- do k=1,3
- gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
- gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
- enddo
-#endif
-!
-! Angular part
-!
- ecosa=2.0D0*fac3*fac1+fac4
- fac4=-3.0D0*fac4
- fac3=-6.0D0*fac3
- ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
- ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
- do k=1,3
- dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
- dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
- enddo
-!d print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
-!d & (dcosg(k),k=1,3)
- do k=1,3
- ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
- enddo
-! do k=1,3
-! ghalf=0.5D0*ggg(k)
-! gelc(k,i)=gelc(k,i)+ghalf
-! & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
-! & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
-! gelc(k,j)=gelc(k,j)+ghalf
-! & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
-! & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
-! enddo
-!grad do k=i+1,j-1
-!grad do l=1,3
-!grad gelc(l,k)=gelc(l,k)+ggg(l)
-!grad enddo
-!grad enddo
- do k=1,3
- gelc(k,i)=gelc(k,i) &
- +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
- + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
- gelc(k,j)=gelc(k,j) &
- +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
- + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
- gelc_long(k,j)=gelc_long(k,j)+ggg(k)
- gelc_long(k,i)=gelc_long(k,i)-ggg(k)
- enddo
- IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 &
- .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 &
- .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
-!
-! 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
-! energy of a peptide unit is assumed in the form of a second-order
-! Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
-! Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
-! are computed for EVERY pair of non-contiguous peptide groups.
-!
- if (j.lt.nres-1) then
- j1=j+1
- j2=j-1
- else
- j1=j-1
- j2=j-2
- endif
- kkk=0
- do k=1,2
- do l=1,2
- kkk=kkk+1
- muij(kkk)=mu(k,i)*mu(l,j)
- enddo
- enddo
-!d write (iout,*) 'EELEC: i',i,' j',j
-!d write (iout,*) 'j',j,' j1',j1,' j2',j2
-!d write(iout,*) 'muij',muij
- ury=scalar(uy(1,i),erij)
- urz=scalar(uz(1,i),erij)
- vry=scalar(uy(1,j),erij)
- vrz=scalar(uz(1,j),erij)
- a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
- a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
- a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
- a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
- fac=dsqrt(-ael6i)*r3ij
- a22=a22*fac
- a23=a23*fac
- a32=a32*fac
- a33=a33*fac
-!d write (iout,'(4i5,4f10.5)')
-!d & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
-!d write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
-!d write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
-!d & uy(:,j),uz(:,j)
-!d write (iout,'(4f10.5)')
-!d & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
-!d & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
-!d write (iout,'(4f10.5)') ury,urz,vry,vrz
-!d write (iout,'(9f10.5/)')
-!d & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
-! Derivatives of the elements of A in virtual-bond vectors
- call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
- do k=1,3
- uryg(k,1)=scalar(erder(1,k),uy(1,i))
- uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
- uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
- urzg(k,1)=scalar(erder(1,k),uz(1,i))
- urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
- urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
- vryg(k,1)=scalar(erder(1,k),uy(1,j))
- vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
- vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
- vrzg(k,1)=scalar(erder(1,k),uz(1,j))
- vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
- vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
- enddo
-! Compute radial contributions to the gradient
- facr=-3.0d0*rrmij
- a22der=a22*facr
- a23der=a23*facr
- a32der=a32*facr
- a33der=a33*facr
- agg(1,1)=a22der*xj
- agg(2,1)=a22der*yj
- agg(3,1)=a22der*zj
- agg(1,2)=a23der*xj
- agg(2,2)=a23der*yj
- agg(3,2)=a23der*zj
- agg(1,3)=a32der*xj
- agg(2,3)=a32der*yj
- agg(3,3)=a32der*zj
- agg(1,4)=a33der*xj
- agg(2,4)=a33der*yj
- agg(3,4)=a33der*zj
-! Add the contributions coming from er
- fac3=-3.0d0*fac
- do k=1,3
- agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
- agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
- agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
- agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
- enddo
- do k=1,3
-! Derivatives in DC(i)
-!grad ghalf1=0.5d0*agg(k,1)
-!grad ghalf2=0.5d0*agg(k,2)
-!grad ghalf3=0.5d0*agg(k,3)
-!grad ghalf4=0.5d0*agg(k,4)
- aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j)) &
- -3.0d0*uryg(k,2)*vry)!+ghalf1
- aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j)) &
- -3.0d0*uryg(k,2)*vrz)!+ghalf2
- aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j)) &
- -3.0d0*urzg(k,2)*vry)!+ghalf3
- aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j)) &
- -3.0d0*urzg(k,2)*vrz)!+ghalf4
-! Derivatives in DC(i+1)
- aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j)) &
- -3.0d0*uryg(k,3)*vry)!+agg(k,1)
- aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j)) &
- -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
- aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j)) &
- -3.0d0*urzg(k,3)*vry)!+agg(k,3)
- aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j)) &
- -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
-! Derivatives in DC(j)
- aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i)) &
- -3.0d0*vryg(k,2)*ury)!+ghalf1
- aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i)) &
- -3.0d0*vrzg(k,2)*ury)!+ghalf2
- aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i)) &
- -3.0d0*vryg(k,2)*urz)!+ghalf3
- aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i)) &
- -3.0d0*vrzg(k,2)*urz)!+ghalf4
-! Derivatives in DC(j+1) or DC(nres-1)
- aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i)) &
- -3.0d0*vryg(k,3)*ury)
- aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i)) &
- -3.0d0*vrzg(k,3)*ury)
- aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i)) &
- -3.0d0*vryg(k,3)*urz)
- aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i)) &
- -3.0d0*vrzg(k,3)*urz)
-!grad if (j.eq.nres-1 .and. i.lt.j-2) then
-!grad do l=1,4
-!grad aggj1(k,l)=aggj1(k,l)+agg(k,l)
-!grad enddo
-!grad endif
- enddo
- acipa(1,1)=a22
- acipa(1,2)=a23
- acipa(2,1)=a32
- acipa(2,2)=a33
- a22=-a22
- a23=-a23
- do l=1,2
- do k=1,3
- agg(k,l)=-agg(k,l)
- aggi(k,l)=-aggi(k,l)
- aggi1(k,l)=-aggi1(k,l)
- aggj(k,l)=-aggj(k,l)
- aggj1(k,l)=-aggj1(k,l)
- enddo
- enddo
- if (j.lt.nres-1) then
- a22=-a22
- a32=-a32
- do l=1,3,2
- do k=1,3
- agg(k,l)=-agg(k,l)
- aggi(k,l)=-aggi(k,l)
- aggi1(k,l)=-aggi1(k,l)
- aggj(k,l)=-aggj(k,l)
- aggj1(k,l)=-aggj1(k,l)
- enddo
- enddo
- else
- a22=-a22
- a23=-a23
- a32=-a32
- a33=-a33
- do l=1,4
- do k=1,3
- agg(k,l)=-agg(k,l)
- aggi(k,l)=-aggi(k,l)
- aggi1(k,l)=-aggi1(k,l)
- aggj(k,l)=-aggj(k,l)
- aggj1(k,l)=-aggj1(k,l)
- enddo
- enddo
- endif
- ENDIF ! WCORR
- IF (wel_loc.gt.0.0d0) THEN
-! Contribution to the local-electrostatic energy coming from the i-j pair
- eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3) &
- +a33*muij(4)
-! write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
-
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
- 'eelloc',i,j,eel_loc_ij
-! write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3) !d
-
- eel_loc=eel_loc+eel_loc_ij
-! Partial derivatives in virtual-bond dihedral angles gamma
- if (i.gt.1) &
- gel_loc_loc(i-1)=gel_loc_loc(i-1)+ &
- a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j) &
- +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j)
- gel_loc_loc(j-1)=gel_loc_loc(j-1)+ &
- a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j) &
- +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j)
-! Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
- do l=1,3
- ggg(l)=agg(l,1)*muij(1)+ &
- agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4)
- gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
- gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
-!grad ghalf=0.5d0*ggg(l)
-!grad gel_loc(l,i)=gel_loc(l,i)+ghalf
-!grad gel_loc(l,j)=gel_loc(l,j)+ghalf
- enddo
-!grad do k=i+1,j2
-!grad do l=1,3
-!grad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
-!grad enddo
-!grad enddo
-! Remaining derivatives of eello
- do l=1,3
- gel_loc(l,i)=gel_loc(l,i)+aggi(l,1)*muij(1)+ &
- aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4)
- gel_loc(l,i+1)=gel_loc(l,i+1)+aggi1(l,1)*muij(1)+ &
- aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4)
- gel_loc(l,j)=gel_loc(l,j)+aggj(l,1)*muij(1)+ &
- aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4)
- gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+ &
- aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
- enddo
- ENDIF
-! Change 12/26/95 to calculate four-body contributions to H-bonding energy
-! if (j.gt.i+1 .and. num_conti.le.maxconts) then
- if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0 &
- .and. num_conti.le.maxconts) then
-! write (iout,*) i,j," entered corr"
-!
-! Calculate the contact function. The ith column of the array JCONT will
-! contain the numbers of atoms that make contacts with the atom I (of numbers
-! greater than I). The arrays FACONT and GACONT will contain the values of
-! the contact function and its derivative.
-! r0ij=1.02D0*rpp(iteli,itelj)
-! r0ij=1.11D0*rpp(iteli,itelj)
- r0ij=2.20D0*rpp(iteli,itelj)
-! r0ij=1.55D0*rpp(iteli,itelj)
- call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
-!elwrite(iout,*) "num_conti",num_conti, "maxconts",maxconts
- if (fcont.gt.0.0D0) then
- num_conti=num_conti+1
- if (num_conti.gt.maxconts) then
-!elwrite(iout,*) "num_conti",num_conti, "maxconts",maxconts
- write (iout,*) 'WARNING - max. # of contacts exceeded;',&
- ' will skip next contacts for this conf.',num_conti
- else
- jcont_hb(num_conti,i)=j
-!d write (iout,*) "i",i," j",j," num_conti",num_conti,
-!d & " jcont_hb",jcont_hb(num_conti,i)
- IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. &
- wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
-! 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
-! terms.
- d_cont(num_conti,i)=rij
-!d write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
-! --- Electrostatic-interaction matrix ---
- a_chuj(1,1,num_conti,i)=a22
- a_chuj(1,2,num_conti,i)=a23
- a_chuj(2,1,num_conti,i)=a32
- a_chuj(2,2,num_conti,i)=a33
-! --- Gradient of rij
- do kkk=1,3
- grij_hb_cont(kkk,num_conti,i)=erij(kkk)
- enddo
- kkll=0
- do k=1,2
- do l=1,2
- kkll=kkll+1
- do m=1,3
- a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
- a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
- a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
- a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
- a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
- enddo
- enddo
- enddo
- ENDIF
- IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
-! Calculate contact energies
- cosa4=4.0D0*cosa
- wij=cosa-3.0D0*cosb*cosg
- cosbg1=cosb+cosg
- cosbg2=cosb-cosg
-! fac3=dsqrt(-ael6i)/r0ij**3
- fac3=dsqrt(-ael6i)*r3ij
-! ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
- ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
- if (ees0tmp.gt.0) then
- ees0pij=dsqrt(ees0tmp)
- else
- ees0pij=0
- endif
-! ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
- ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
- if (ees0tmp.gt.0) then
- ees0mij=dsqrt(ees0tmp)
- else
- ees0mij=0
- endif
-! ees0mij=0.0D0
- ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
- ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
-! Diagnostics. Comment out or remove after debugging!
-! ees0p(num_conti,i)=0.5D0*fac3*ees0pij
-! ees0m(num_conti,i)=0.5D0*fac3*ees0mij
-! ees0m(num_conti,i)=0.0D0
-! End diagnostics.
-! write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
-! & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
-! Angular derivatives of the contact function
- ees0pij1=fac3/ees0pij
- ees0mij1=fac3/ees0mij
- fac3p=-3.0D0*fac3*rrmij
- ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
- ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
-! ees0mij1=0.0D0
- ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
- ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
- ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
- ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
- ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
- ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
- ecosap=ecosa1+ecosa2
- ecosbp=ecosb1+ecosb2
- ecosgp=ecosg1+ecosg2
- ecosam=ecosa1-ecosa2
- ecosbm=ecosb1-ecosb2
- ecosgm=ecosg1-ecosg2
-! Diagnostics
-! ecosap=ecosa1
-! ecosbp=ecosb1
-! ecosgp=ecosg1
-! ecosam=0.0D0
-! ecosbm=0.0D0
-! ecosgm=0.0D0
-! End diagnostics
- facont_hb(num_conti,i)=fcont
- fprimcont=fprimcont/rij
-!d facont_hb(num_conti,i)=1.0D0
-! Following line is for diagnostics.
-!d fprimcont=0.0D0
- do k=1,3
- dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
- dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
- enddo
- do k=1,3
- gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
- gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
- enddo
- gggp(1)=gggp(1)+ees0pijp*xj
- gggp(2)=gggp(2)+ees0pijp*yj
- gggp(3)=gggp(3)+ees0pijp*zj
- gggm(1)=gggm(1)+ees0mijp*xj
- gggm(2)=gggm(2)+ees0mijp*yj
- gggm(3)=gggm(3)+ees0mijp*zj
-! Derivatives due to the contact function
- gacont_hbr(1,num_conti,i)=fprimcont*xj
- gacont_hbr(2,num_conti,i)=fprimcont*yj
- gacont_hbr(3,num_conti,i)=fprimcont*zj
- do k=1,3
-!
-! 10/24/08 cgrad and ! comments indicate the parts of the code removed
-! following the change of gradient-summation algorithm.
-!
-!grad ghalfp=0.5D0*gggp(k)
-!grad ghalfm=0.5D0*gggm(k)
- gacontp_hb1(k,num_conti,i)= & !ghalfp
- +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
- + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
- gacontp_hb2(k,num_conti,i)= & !ghalfp
- +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
- + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
- gacontp_hb3(k,num_conti,i)=gggp(k)
- gacontm_hb1(k,num_conti,i)= &!ghalfm
- +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i)) &
- + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
- gacontm_hb2(k,num_conti,i)= & !ghalfm
- +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j)) &
- + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
- gacontm_hb3(k,num_conti,i)=gggm(k)
- enddo
- ENDIF ! wcorr
- endif ! num_conti.le.maxconts
- endif ! fcont.gt.0
- endif ! j.gt.i+1
- if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
- do k=1,4
- do l=1,3
- ghalf=0.5d0*agg(l,k)
- aggi(l,k)=aggi(l,k)+ghalf
- aggi1(l,k)=aggi1(l,k)+agg(l,k)
- aggj(l,k)=aggj(l,k)+ghalf
- enddo
- enddo
- if (j.eq.nres-1 .and. i.lt.j-2) then
- do k=1,4
- do l=1,3
- aggj1(l,k)=aggj1(l,k)+agg(l,k)
- enddo
- enddo
- endif
- endif
-! t_eelecij=t_eelecij+MPI_Wtime()-time00
- return
- end subroutine eelecij_scale
-!-----------------------------------------------------------------------------
- subroutine evdwpp_short(evdw1)
-!
-! Compute Evdwpp
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.CONTROL'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.CONTACTS'
-! include 'COMMON.TORSION'
-! include 'COMMON.VECTORS'
-! include 'COMMON.FFIELD'
- real(kind=8),dimension(3) :: ggg
-! 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
-#ifdef MOMENT
- real(kind=8) :: scal_el=1.0d0
-#else
- real(kind=8) :: scal_el=0.5d0
-#endif
-!el local variables
- integer :: i,j,k,iteli,itelj,num_conti
- real(kind=8) :: dxi,dyi,dzi,dxj,dyj,dzj,aaa,bbb
- real(kind=8) :: xj,yj,zj,rij,rrmij,sss,r3ij,r6ij,evdw1,&
- dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,&
- dx_normj,dy_normj,dz_normj,rmij,ev1,ev2,evdwij,facvdw
-
- evdw1=0.0D0
-! write (iout,*) "iatel_s_vdw",iatel_s_vdw,
-! & " iatel_e_vdw",iatel_e_vdw
- call flush(iout)
- do i=iatel_s_vdw,iatel_e_vdw
- if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1) cycle
- dxi=dc(1,i)
- dyi=dc(2,i)
- dzi=dc(3,i)
- dx_normi=dc_norm(1,i)
- dy_normi=dc_norm(2,i)
- dz_normi=dc_norm(3,i)
- xmedi=c(1,i)+0.5d0*dxi
- ymedi=c(2,i)+0.5d0*dyi
- zmedi=c(3,i)+0.5d0*dzi
- num_conti=0
-! write (iout,*) 'i',i,' ielstart',ielstart_vdw(i),
-! & ' ielend',ielend_vdw(i)
- call flush(iout)
- do j=ielstart_vdw(i),ielend_vdw(i)
- if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
-!el ind=ind+1
- iteli=itel(i)
- itelj=itel(j)
- if (j.eq.i+2 .and. itelj.eq.2) iteli=2
- aaa=app(iteli,itelj)
- bbb=bpp(iteli,itelj)
- dxj=dc(1,j)
- dyj=dc(2,j)
- dzj=dc(3,j)
- dx_normj=dc_norm(1,j)
- dy_normj=dc_norm(2,j)
- dz_normj=dc_norm(3,j)
- xj=c(1,j)+0.5D0*dxj-xmedi
- yj=c(2,j)+0.5D0*dyj-ymedi
- zj=c(3,j)+0.5D0*dzj-zmedi
- rij=xj*xj+yj*yj+zj*zj
- rrmij=1.0D0/rij
- rij=dsqrt(rij)
- sss=sscale(rij/rpp(iteli,itelj))
- if (sss.gt.0.0d0) then
- rmij=1.0D0/rij
- r3ij=rrmij*rmij
- r6ij=r3ij*r3ij
- ev1=aaa*r6ij*r6ij
-! 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
- if (j.eq.i+2) ev1=scal_el*ev1
- ev2=bbb*r6ij
- evdwij=ev1+ev2
- if (energy_dec) then
- write (iout,'(a6,2i5,0pf7.3,f7.3)') 'evdw1',i,j,evdwij,sss
- endif
- evdw1=evdw1+evdwij*sss
-!
-! Calculate contributions to the Cartesian gradient.
-!
- facvdw=-6*rrmij*(ev1+evdwij)*sss
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
- do k=1,3
- gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
- gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
- enddo
- endif
- enddo ! j
- enddo ! i
- return
- end subroutine evdwpp_short
-!-----------------------------------------------------------------------------
- subroutine escp_long(evdw2,evdw2_14)
-!
-! This subroutine calculates the excluded-volume interaction energy between
-! peptide-group centers and side chains and its gradient in virtual-bond and
-! side-chain vectors.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.FFIELD'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CONTROL'
- real(kind=8),dimension(3) :: ggg
-!el local variables
- integer :: i,iint,j,k,iteli,itypj
- real(kind=8) :: xi,yi,zi,xj,yj,zj,rrij,sss,fac,e1,e2
- real(kind=8) :: evdw2,evdw2_14,evdwij
- evdw2=0.0D0
- evdw2_14=0.0d0
-!d print '(a)','Enter ESCP'
-!d write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
- do i=iatscp_s,iatscp_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
- iteli=itel(i)
- xi=0.5D0*(c(1,i)+c(1,i+1))
- yi=0.5D0*(c(2,i)+c(2,i+1))
- zi=0.5D0*(c(3,i)+c(3,i+1))
-
- do iint=1,nscp_gr(i)
-
- do j=iscpstart(i,iint),iscpend(i,iint)
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
-! Uncomment following three lines for SC-p interactions
-! xj=c(1,nres+j)-xi
-! yj=c(2,nres+j)-yi
-! zj=c(3,nres+j)-zi
-! Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
-
- sss=sscale(1.0d0/(dsqrt(rrij)*rscp(itypj,iteli)))
-
- if (sss.lt.1.0d0) then
-
- fac=rrij**expon2
- e1=fac*fac*aad(itypj,iteli)
- e2=fac*bad(itypj,iteli)
- if (iabs(j-i) .le. 2) then
- e1=scal14*e1
- e2=scal14*e2
- evdw2_14=evdw2_14+(e1+e2)*(1.0d0-sss)
- endif
- evdwij=e1+e2
- evdw2=evdw2+evdwij*(1.0d0-sss)
- if (energy_dec) write (iout,'(a6,2i5,2(0pf7.3))') &
- 'evdw2',i,j,sss,evdwij
-!
-! Calculate contributions to the gradient in the virtual-bond and SC vectors.
-!
- fac=-(evdwij+e1)*rrij*(1.0d0-sss)
- ggg(1)=xj*fac
- ggg(2)=yj*fac
- ggg(3)=zj*fac
-! Uncomment following three lines for SC-p interactions
-! do k=1,3
-! gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
-! enddo
-! Uncomment following line for SC-p interactions
-! gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
- do k=1,3
- gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
- gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
- enddo
- endif
- enddo
-
- enddo ! iint
- enddo ! i
- do i=1,nct
- do j=1,3
- gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
- gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
- gradx_scp(j,i)=expon*gradx_scp(j,i)
- enddo
- enddo
-!******************************************************************************
-!
-! N O T E !!!
-!
-! To save time the factor EXPON has been extracted from ALL components
-! of GVDWC and GRADX. Remember to multiply them by this factor before further
-! use!
-!
-!******************************************************************************
- return
- end subroutine escp_long
-!-----------------------------------------------------------------------------
- subroutine escp_short(evdw2,evdw2_14)
-!
-! This subroutine calculates the excluded-volume interaction energy between
-! peptide-group centers and side chains and its gradient in virtual-bond and
-! side-chain vectors.
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.GEO'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.FFIELD'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CONTROL'
- real(kind=8),dimension(3) :: ggg
-!el local variables
- integer :: i,iint,j,k,iteli,itypj
- real(kind=8) :: xi,yi,zi,xj,yj,zj,rrij,sss,fac,e1,e2
- real(kind=8) :: evdw2,evdw2_14,evdwij
- evdw2=0.0D0
- evdw2_14=0.0d0
-!d print '(a)','Enter ESCP'
-!d write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
- do i=iatscp_s,iatscp_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
- iteli=itel(i)
- xi=0.5D0*(c(1,i)+c(1,i+1))
- yi=0.5D0*(c(2,i)+c(2,i+1))
- zi=0.5D0*(c(3,i)+c(3,i+1))
-
- do iint=1,nscp_gr(i)
-
- do j=iscpstart(i,iint),iscpend(i,iint)
- itypj=itype(j)
- if (itypj.eq.ntyp1) cycle
-! Uncomment following three lines for SC-p interactions
-! xj=c(1,nres+j)-xi
-! yj=c(2,nres+j)-yi
-! zj=c(3,nres+j)-zi
-! Uncomment following three lines for Ca-p interactions
- xj=c(1,j)-xi
- yj=c(2,j)-yi
- zj=c(3,j)-zi
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
-
- sss=sscale(1.0d0/(dsqrt(rrij)*rscp(itypj,iteli)))
-
- if (sss.gt.0.0d0) then
-
- fac=rrij**expon2
- e1=fac*fac*aad(itypj,iteli)
- e2=fac*bad(itypj,iteli)
- if (iabs(j-i) .le. 2) then
- e1=scal14*e1
- e2=scal14*e2
- evdw2_14=evdw2_14+(e1+e2)*sss
- endif
- evdwij=e1+e2
- evdw2=evdw2+evdwij*sss
- if (energy_dec) write (iout,'(a6,2i5,2(0pf7.3))') &
- 'evdw2',i,j,sss,evdwij
-!
-! Calculate contributions to the gradient in the virtual-bond and SC vectors.
-!
- fac=-(evdwij+e1)*rrij*sss
- ggg(1)=xj*fac
- ggg(2)=yj*fac
- ggg(3)=zj*fac
-! Uncomment following three lines for SC-p interactions
-! do k=1,3
-! gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
-! enddo
-! Uncomment following line for SC-p interactions
-! gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
- do k=1,3
- gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
- gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
- enddo
- endif
- enddo
-
- enddo ! iint
- enddo ! i
- do i=1,nct
- do j=1,3
- gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
- gvdwc_scpp(j,i)=expon*gvdwc_scpp(j,i)
- gradx_scp(j,i)=expon*gradx_scp(j,i)
- enddo
- enddo
-!******************************************************************************
-!
-! N O T E !!!
-!
-! To save time the factor EXPON has been extracted from ALL components
-! of GVDWC and GRADX. Remember to multiply them by this factor before further
-! use!
-!
-!******************************************************************************
- return
- end subroutine escp_short
-!-----------------------------------------------------------------------------
-! energy_p_new-sep_barrier.F
-!-----------------------------------------------------------------------------
- subroutine sc_grad_scale(scalfac)
-! implicit real*8 (a-h,o-z)
- use calc_data
-! include 'DIMENSIONS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.CALC'
-! include 'COMMON.IOUNITS'
- real(kind=8),dimension(3) :: dcosom1,dcosom2
- real(kind=8) :: scalfac
-!el local variables
-! integer :: i,j,k,l
-
- eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
- eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
- eom12=evdwij*eps1_om12+eps2der*eps2rt_om12 &
- -2.0D0*alf12*eps3der+sigder*sigsq_om12
-! diagnostics only
-! eom1=0.0d0
-! eom2=0.0d0
-! eom12=evdwij*eps1_om12
-! end diagnostics
-! write (iout,*) "eps2der",eps2der," eps3der",eps3der,
-! & " sigder",sigder
-! write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
-! write (iout,*) "eom1",eom1," eom2",eom2," eom12",eom12
- do k=1,3
- dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
- dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
- enddo
- do k=1,3
- gg(k)=(gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k))*scalfac
- enddo
-! write (iout,*) "gg",(gg(k),k=1,3)
- do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k) &
- +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) &
- +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv*scalfac
- gvdwx(k,j)=gvdwx(k,j)+gg(k) &
- +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) &
- +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv*scalfac
-! write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
-! & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
-! write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
-! & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
- enddo
-!
-! Calculate the components of the gradient in DC and X
-!
- do l=1,3
- gvdwc(l,i)=gvdwc(l,i)-gg(l)
- gvdwc(l,j)=gvdwc(l,j)+gg(l)
- enddo
- return
- end subroutine sc_grad_scale
-!-----------------------------------------------------------------------------
-! energy_split-sep.F
-!-----------------------------------------------------------------------------
- subroutine etotal_long(energia)
-!
-! Compute the long-range slow-varying contributions to the energy
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
- use MD_data, only: totT
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-!MS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-#ifdef MPI
- include "mpif.h"
- real(kind=8),dimension(n_ene) :: weights_!,time_Bcast,time_Bcastw
-#endif
-! include 'COMMON.SETUP'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.CHAIN'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
-! include 'COMMON.MD'
- real(kind=8),dimension(0:n_ene) :: energia
-!el local variables
- integer :: i,n_corr,n_corr1,ierror,ierr
- real(kind=8) :: evdw2,evdw2_14,ehpb,etors,edihcnstr,etors_d,esccor,&
- evdw,ees,evdw1,eel_loc,eello_turn3,eello_turn4,&
- ecorr,ecorr5,ecorr6,eturn6,time00
-! write(iout,'(a,i2)')'Calling etotal_long ipot=',ipot
-!elwrite(iout,*)"in etotal long"
-
- if (modecalc.eq.12.or.modecalc.eq.14) then
-#ifdef MPI
-! if (fg_rank.eq.0) call int_from_cart1(.false.)
-#else
- call int_from_cart1(.false.)
-#endif
- endif
-!elwrite(iout,*)"in etotal long"
-
-#ifdef MPI
-! write(iout,*) "ETOTAL_LONG Processor",fg_rank,
-! & " absolute rank",myrank," nfgtasks",nfgtasks
- call flush(iout)
- if (nfgtasks.gt.1) then
- time00=MPI_Wtime()
-! FG slaves call the following matching MPI_Bcast in ERGASTULUM
- if (fg_rank.eq.0) then
- call MPI_Bcast(3,1,MPI_INTEGER,king,FG_COMM,IERROR)
-! write (iout,*) "Processor",myrank," BROADCAST iorder"
-! call flush(iout)
-! FG master sets up the WEIGHTS_ array which will be broadcast to the
-! FG slaves as WEIGHTS array.
- weights_(1)=wsc
- weights_(2)=wscp
- weights_(3)=welec
- weights_(4)=wcorr
- weights_(5)=wcorr5
- weights_(6)=wcorr6
- weights_(7)=wel_loc
- weights_(8)=wturn3
- weights_(9)=wturn4
- weights_(10)=wturn6
- weights_(11)=wang
- weights_(12)=wscloc
- weights_(13)=wtor
- weights_(14)=wtor_d
- weights_(15)=wstrain
- weights_(16)=wvdwpp
- weights_(17)=wbond
- weights_(18)=scal14
- weights_(21)=wsccor
-! FG Master broadcasts the WEIGHTS_ array
- call MPI_Bcast(weights_(1),n_ene,&
- MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- else
-! FG slaves receive the WEIGHTS array
- call MPI_Bcast(weights(1),n_ene,&
- MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- wsc=weights(1)
- wscp=weights(2)
- welec=weights(3)
- wcorr=weights(4)
- wcorr5=weights(5)
- wcorr6=weights(6)
- wel_loc=weights(7)
- wturn3=weights(8)
- wturn4=weights(9)
- wturn6=weights(10)
- wang=weights(11)
- wscloc=weights(12)
- wtor=weights(13)
- wtor_d=weights(14)
- wstrain=weights(15)
- wvdwpp=weights(16)
- wbond=weights(17)
- scal14=weights(18)
- wsccor=weights(21)
- endif
- call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,&
- king,FG_COMM,IERR)
- time_Bcast=time_Bcast+MPI_Wtime()-time00
- time_Bcastw=time_Bcastw+MPI_Wtime()-time00
-! call chainbuild_cart
-! call int_from_cart1(.false.)
- endif
-! write (iout,*) 'Processor',myrank,
-! & ' calling etotal_short ipot=',ipot
-! call flush(iout)
-! print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
-#endif
-!d print *,'nnt=',nnt,' nct=',nct
-!
-!elwrite(iout,*)"in etotal long"
-! Compute the side-chain and electrostatic interaction energy
-!
- goto (101,102,103,104,105,106) ipot
-! Lennard-Jones potential.
- 101 call elj_long(evdw)
-!d print '(a)','Exit ELJ'
- goto 107
-! Lennard-Jones-Kihara potential (shifted).
- 102 call eljk_long(evdw)
- goto 107
-! Berne-Pechukas potential (dilated LJ, angular dependence).
- 103 call ebp_long(evdw)
- goto 107
-! Gay-Berne potential (shifted LJ, angular dependence).
- 104 call egb_long(evdw)
- goto 107
-! Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
- 105 call egbv_long(evdw)
- goto 107
-! Soft-sphere potential
- 106 call e_softsphere(evdw)
-!
-! Calculate electrostatic (H-bonding) energy of the main chain.
-!
- 107 continue
- call vec_and_deriv
- if (ipot.lt.6) then
-#ifdef SPLITELE
- if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or. &
- wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0 &
- .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0 &
- .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
-#else
- if (welec.gt.0d0.or.wel_loc.gt.0d0.or. &
- wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0 &
- .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0 &
- .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
-#endif
- call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
- else
- ees=0
- evdw1=0
- eel_loc=0
- eello_turn3=0
- eello_turn4=0
- endif
- else
-! write (iout,*) "Soft-spheer ELEC potential"
- call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,&
- eello_turn4)
- endif
-!
-! Calculate excluded-volume interaction energy between peptide groups
-! and side chains.
-!
- if (ipot.lt.6) then
- if(wscp.gt.0d0) then
- call escp_long(evdw2,evdw2_14)
- else
- evdw2=0
- evdw2_14=0
- endif
- else
- call escp_soft_sphere(evdw2,evdw2_14)
- endif
-!
-! 12/1/95 Multi-body terms
-!
- n_corr=0
- n_corr1=0
- if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 &
- .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
- call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
-! write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
-! &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
- else
- ecorr=0.0d0
- ecorr5=0.0d0
- ecorr6=0.0d0
- eturn6=0.0d0
- endif
- if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
- call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
- endif
-!
-! If performing constraint dynamics, call the constraint energy
-! after the equilibration time
- if(usampl.and.totT.gt.eq_time) then
- call EconstrQ
- call Econstr_back
- else
- Uconst=0.0d0
- Uconst_back=0.0d0
- endif
-!
-! Sum the energies
-!
- do i=1,n_ene
- energia(i)=0.0d0
- enddo
- energia(1)=evdw
-#ifdef SCP14
- energia(2)=evdw2-evdw2_14
- energia(18)=evdw2_14
-#else
- energia(2)=evdw2
- energia(18)=0.0d0
-#endif
-#ifdef SPLITELE
- energia(3)=ees
- energia(16)=evdw1
-#else
- energia(3)=ees+evdw1
- energia(16)=0.0d0
-#endif
- energia(4)=ecorr
- energia(5)=ecorr5
- energia(6)=ecorr6
- energia(7)=eel_loc
- energia(8)=eello_turn3
- energia(9)=eello_turn4
- energia(10)=eturn6
- energia(20)=Uconst+Uconst_back
- call sum_energy(energia,.true.)
-! write (iout,*) "Exit ETOTAL_LONG"
- call flush(iout)
- return
- end subroutine etotal_long
-!-----------------------------------------------------------------------------
- subroutine etotal_short(energia)
-!
-! Compute the short-range fast-varying contributions to the energy
-!
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-!MS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-#ifdef MPI
- include "mpif.h"
- integer :: ierror,ierr
- real(kind=8),dimension(n_ene) :: weights_
- real(kind=8) :: time00
-#endif
-! include 'COMMON.SETUP'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.FFIELD'
-! include 'COMMON.DERIV'
-! include 'COMMON.INTERACT'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.CHAIN'
-! include 'COMMON.VAR'
-! include 'COMMON.LOCAL'
- real(kind=8),dimension(0:n_ene) :: energia
-!el local variables
- integer :: i,nres6
- real(kind=8) :: evdw,evdw1,evdw2,evdw2_14,esccor,etors_d,etors
- real(kind=8) :: ehpb,escloc,estr,ebe,edihcnstr
- nres6=6*nres
-
-! write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
-! call flush(iout)
- if (modecalc.eq.12.or.modecalc.eq.14) then
-#ifdef MPI
- if (fg_rank.eq.0) call int_from_cart1(.false.)
-#else
- call int_from_cart1(.false.)
-#endif
- endif
-#ifdef MPI
-! write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
-! & " absolute rank",myrank," nfgtasks",nfgtasks
-! call flush(iout)
- if (nfgtasks.gt.1) then
- time00=MPI_Wtime()
-! FG slaves call the following matching MPI_Bcast in ERGASTULUM
- if (fg_rank.eq.0) then
- call MPI_Bcast(2,1,MPI_INTEGER,king,FG_COMM,IERROR)
-! write (iout,*) "Processor",myrank," BROADCAST iorder"
-! call flush(iout)
-! FG master sets up the WEIGHTS_ array which will be broadcast to the
-! FG slaves as WEIGHTS array.
- weights_(1)=wsc
- weights_(2)=wscp
- weights_(3)=welec
- weights_(4)=wcorr
- weights_(5)=wcorr5
- weights_(6)=wcorr6
- weights_(7)=wel_loc
- weights_(8)=wturn3
- weights_(9)=wturn4
- weights_(10)=wturn6
- weights_(11)=wang
- weights_(12)=wscloc
- weights_(13)=wtor
- weights_(14)=wtor_d
- weights_(15)=wstrain
- weights_(16)=wvdwpp
- weights_(17)=wbond
- weights_(18)=scal14
- weights_(21)=wsccor
-! FG Master broadcasts the WEIGHTS_ array
- call MPI_Bcast(weights_(1),n_ene,&
- MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- else
-! FG slaves receive the WEIGHTS array
- call MPI_Bcast(weights(1),n_ene,&
- MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- wsc=weights(1)
- wscp=weights(2)
- welec=weights(3)
- wcorr=weights(4)
- wcorr5=weights(5)
- wcorr6=weights(6)
- wel_loc=weights(7)
- wturn3=weights(8)
- wturn4=weights(9)
- wturn6=weights(10)
- wang=weights(11)
- wscloc=weights(12)
- wtor=weights(13)
- wtor_d=weights(14)
- wstrain=weights(15)
- wvdwpp=weights(16)
- wbond=weights(17)
- scal14=weights(18)
- wsccor=weights(21)
- endif
-! write (iout,*),"Processor",myrank," BROADCAST weights"
- call MPI_Bcast(c(1,1),nres6,MPI_DOUBLE_PRECISION,&
- king,FG_COMM,IERR)
-! write (iout,*) "Processor",myrank," BROADCAST c"
- call MPI_Bcast(dc(1,1),nres6,MPI_DOUBLE_PRECISION,&
- king,FG_COMM,IERR)
-! write (iout,*) "Processor",myrank," BROADCAST dc"
- call MPI_Bcast(dc_norm(1,1),nres6,MPI_DOUBLE_PRECISION,&
- king,FG_COMM,IERR)
-! write (iout,*) "Processor",myrank," BROADCAST dc_norm"
- call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION,&
- king,FG_COMM,IERR)
-! write (iout,*) "Processor",myrank," BROADCAST theta"
- call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION,&
- king,FG_COMM,IERR)
-! write (iout,*) "Processor",myrank," BROADCAST phi"
- call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION,&
- king,FG_COMM,IERR)
-! write (iout,*) "Processor",myrank," BROADCAST alph"
- call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION,&
- king,FG_COMM,IERR)
-! write (iout,*) "Processor",myrank," BROADCAST omeg"
- call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION,&
- king,FG_COMM,IERR)
-! write (iout,*) "Processor",myrank," BROADCAST vbld"
- call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION,&
- king,FG_COMM,IERR)
- time_Bcast=time_Bcast+MPI_Wtime()-time00
-! write (iout,*) "Processor",myrank," BROADCAST vbld_inv"
- endif
-! write (iout,*) 'Processor',myrank,
-! & ' calling etotal_short ipot=',ipot
-! call flush(iout)
-! print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
-#endif
-! call int_from_cart1(.false.)
-!
-! Compute the side-chain and electrostatic interaction energy
-!
- goto (101,102,103,104,105,106) ipot
-! Lennard-Jones potential.
- 101 call elj_short(evdw)
-!d print '(a)','Exit ELJ'
- goto 107
-! Lennard-Jones-Kihara potential (shifted).
- 102 call eljk_short(evdw)
- goto 107
-! Berne-Pechukas potential (dilated LJ, angular dependence).
- 103 call ebp_short(evdw)
- goto 107
-! Gay-Berne potential (shifted LJ, angular dependence).
- 104 call egb_short(evdw)
- goto 107
-! Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
- 105 call egbv_short(evdw)
- goto 107
-! Soft-sphere potential - already dealt with in the long-range part
- 106 evdw=0.0d0
-! 106 call e_softsphere_short(evdw)
-!
-! Calculate electrostatic (H-bonding) energy of the main chain.
-!
- 107 continue
-!
-! Calculate the short-range part of Evdwpp
-!
- call evdwpp_short(evdw1)
-!
-! Calculate the short-range part of ESCp
-!
- if (ipot.lt.6) then
- call escp_short(evdw2,evdw2_14)
- endif
-!
-! Calculate the bond-stretching energy
-!
- call ebond(estr)
-!
-! Calculate the disulfide-bridge and other energy and the contributions
-! from other distance constraints.
- call edis(ehpb)
-!
-! Calculate the virtual-bond-angle energy.
-!
- call ebend(ebe)
-!
-! Calculate the SC local energy.
-!
- call vec_and_deriv
- call esc(escloc)
-!
-! Calculate the virtual-bond torsional energy.
-!
- call etor(etors,edihcnstr)
-!
-! 6/23/01 Calculate double-torsional energy
-!
- call etor_d(etors_d)
-!
-! 21/5/07 Calculate local sicdechain correlation energy
-!
- if (wsccor.gt.0.0d0) then
- call eback_sc_corr(esccor)
- else
- esccor=0.0d0
- endif
-!
-! Put energy components into an array
-!
- do i=1,n_ene
- energia(i)=0.0d0
- enddo
- energia(1)=evdw
-#ifdef SCP14
- energia(2)=evdw2-evdw2_14
- energia(18)=evdw2_14
-#else
- energia(2)=evdw2
- energia(18)=0.0d0
-#endif
-#ifdef SPLITELE
- energia(16)=evdw1
-#else
- energia(3)=evdw1
-#endif
- energia(11)=ebe
- energia(12)=escloc
- energia(13)=etors
- energia(14)=etors_d
- energia(15)=ehpb
- energia(17)=estr
- energia(19)=edihcnstr
- energia(21)=esccor
-! write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
- call flush(iout)
- call sum_energy(energia,.true.)
-! write (iout,*) "Exit ETOTAL_SHORT"
- call flush(iout)
- return
- end subroutine etotal_short
-!-----------------------------------------------------------------------------
-! gnmr1.f
-!-----------------------------------------------------------------------------
- real(kind=8) function gnmr1(y,ymin,ymax)
-! implicit none
- real(kind=8) :: y,ymin,ymax
- real(kind=8) :: wykl=4.0d0
- if (y.lt.ymin) then
- gnmr1=(ymin-y)**wykl/wykl
- else if (y.gt.ymax) then
- gnmr1=(y-ymax)**wykl/wykl
- else
- gnmr1=0.0d0
- endif
- return
- end function gnmr1
-!-----------------------------------------------------------------------------
- real(kind=8) function gnmr1prim(y,ymin,ymax)
-! implicit none
- real(kind=8) :: y,ymin,ymax
- real(kind=8) :: wykl=4.0d0
- if (y.lt.ymin) then
- gnmr1prim=-(ymin-y)**(wykl-1)
- else if (y.gt.ymax) then
- gnmr1prim=(y-ymax)**(wykl-1)
- else
- gnmr1prim=0.0d0
- endif
- return
- end function gnmr1prim
-!-----------------------------------------------------------------------------
- real(kind=8) function harmonic(y,ymax)
-! implicit none
- real(kind=8) :: y,ymax
- real(kind=8) :: wykl=2.0d0
- harmonic=(y-ymax)**wykl
- return
- end function harmonic
-!-----------------------------------------------------------------------------
- real(kind=8) function harmonicprim(y,ymax)
- real(kind=8) :: y,ymin,ymax
- real(kind=8) :: wykl=2.0d0
- harmonicprim=(y-ymax)*wykl
- return
- end function harmonicprim
-!-----------------------------------------------------------------------------
-! gradient_p.F
-!-----------------------------------------------------------------------------
- subroutine gradient(n,x,nf,g,uiparm,urparm,ufparm)
-
- use io_base, only:intout,briefout
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.VAR'
-! include 'COMMON.INTERACT'
-! include 'COMMON.FFIELD'
-! include 'COMMON.MD'
-! include 'COMMON.IOUNITS'
- real(kind=8),external :: ufparm
- integer :: uiparm(1)
- real(kind=8) :: urparm(1)
- real(kind=8),dimension(6*nres) :: x,g !(maxvar) (maxvar=6*maxres)
- real(kind=8) :: f,gthetai,gphii,galphai,gomegai
- integer :: n,nf,ind,ind1,i,k,j
-!
-! This subroutine calculates total internal coordinate gradient.
-! Depending on the number of function evaluations, either whole energy
-! is evaluated beforehand, Cartesian coordinates and their derivatives in
-! internal coordinates are reevaluated or only the cartesian-in-internal
-! coordinate derivatives are evaluated. The subroutine was designed to work
-! with SUMSL.
-!
-!
- icg=mod(nf,2)+1
-
-!d print *,'grad',nf,icg
- if (nf-nfl+1) 20,30,40
- 20 call func(n,x,nf,f,uiparm,urparm,ufparm)
-! write (iout,*) 'grad 20'
- if (nf.eq.0) return
- goto 40
- 30 call var_to_geom(n,x)
- call chainbuild
-! write (iout,*) 'grad 30'
-!
-! Evaluate the derivatives of virtual bond lengths and SC vectors in variables.
-!
- 40 call cartder
-! write (iout,*) 'grad 40'
-! print *,'GRADIENT: nnt=',nnt,' nct=',nct,' expon=',expon
-!
-! Convert the Cartesian gradient into internal-coordinate gradient.
-!
- ind=0
- ind1=0
- do i=1,nres-2
- gthetai=0.0D0
- gphii=0.0D0
- do j=i+1,nres-1
- ind=ind+1
-! ind=indmat(i,j)
-! print *,'GRAD: i=',i,' jc=',j,' ind=',ind
- do k=1,3
- gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg)
- enddo
- do k=1,3
- gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg)
- enddo
- enddo
- do j=i+1,nres-1
- ind1=ind1+1
-! ind1=indmat(i,j)
-! print *,'GRAD: i=',i,' jx=',j,' ind1=',ind1
- do k=1,3
- gthetai=gthetai+dxdv(k,ind1)*gradx(k,j,icg)
- gphii=gphii+dxdv(k+3,ind1)*gradx(k,j,icg)
- enddo
- enddo
- if (i.gt.1) g(i-1)=gphii
- if (n.gt.nphi) g(nphi+i)=gthetai
- enddo
- if (n.le.nphi+ntheta) goto 10
- do i=2,nres-1
- if (itype(i).ne.10) then
- galphai=0.0D0
- gomegai=0.0D0
- do k=1,3
- galphai=galphai+dxds(k,i)*gradx(k,i,icg)
- enddo
- do k=1,3
- gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg)
- enddo
- g(ialph(i,1))=galphai
- g(ialph(i,1)+nside)=gomegai
- endif
- enddo
-!
-! Add the components corresponding to local energy terms.
-!
- 10 continue
- do i=1,nvar
-!d write (iout,*) 'i=',i,'g=',g(i),' gloc=',gloc(i,icg)
- g(i)=g(i)+gloc(i,icg)
- enddo
-! Uncomment following three lines for diagnostics.
-!d call intout
-!elwrite(iout,*) "in gradient after calling intout"
-!d call briefout(0,0.0d0)
-!d write (iout,'(i3,1pe15.5)') (k,g(k),k=1,n)
- return
- end subroutine gradient
-!-----------------------------------------------------------------------------
- subroutine func(n,x,nf,f,uiparm,urparm,ufparm) !from minimize_p.F
-
- use comm_chu
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.DERIV'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.GEO'
- integer :: n,nf
-!el integer :: jjj
-!el common /chuju/ jjj
- real(kind=8) :: energia(0:n_ene)
- integer :: uiparm(1)
- real(kind=8) :: urparm(1)
- real(kind=8) :: f
- real(kind=8),external :: ufparm
- real(kind=8),dimension(6*nres) :: x !(maxvar) (maxvar=6*maxres)
-! if (jjj.gt.0) then
-! write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
-! endif
- nfl=nf
- icg=mod(nf,2)+1
-!d print *,'func',nf,nfl,icg
- call var_to_geom(n,x)
- call zerograd
- call chainbuild
-!d write (iout,*) 'ETOTAL called from FUNC'
- call etotal(energia)
- call sum_gradient
- f=energia(0)
-! if (jjj.gt.0) then
-! write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
-! write (iout,*) 'f=',etot
-! jjj=0
-! endif
- return
- end subroutine func
-!-----------------------------------------------------------------------------
- subroutine cartgrad
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
- use energy_data
- use MD_data, only: totT
-#ifdef MPI
- include 'mpif.h'
-#endif
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.VAR'
-! include 'COMMON.INTERACT'
-! include 'COMMON.FFIELD'
-! include 'COMMON.MD'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.TIME1'
-!
- integer :: i,j
-
-! This subrouting calculates total Cartesian coordinate gradient.
-! The subroutine chainbuild_cart and energy MUST be called beforehand.
-!
-!el#define DEBUG
-#ifdef TIMING
- time00=MPI_Wtime()
-#endif
- icg=1
- call sum_gradient
-#ifdef TIMING
-#endif
-!el write (iout,*) "After sum_gradient"
-#ifdef DEBUG
-!el write (iout,*) "After sum_gradient"
- do i=1,nres-1
- write (iout,*) i," gradc ",(gradc(j,i,icg),j=1,3)
- write (iout,*) i," gradx ",(gradx(j,i,icg),j=1,3)
- enddo
-#endif
-! If performing constraint dynamics, add the gradients of the constraint energy
- if(usampl.and.totT.gt.eq_time) then
- do i=1,nct
- do j=1,3
- gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)+duscdiff(j,i)
- gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)+duscdiffx(j,i)
- enddo
- enddo
- do i=1,nres-3
- gloc(i,icg)=gloc(i,icg)+dugamma(i)
- enddo
- do i=1,nres-2
- gloc(nphi+i,icg)=gloc(nphi+i,icg)+dutheta(i)
- enddo
- endif
-!elwrite (iout,*) "After sum_gradient"
-#ifdef TIMING
- time01=MPI_Wtime()
-#endif
- call intcartderiv
-!elwrite (iout,*) "After sum_gradient"
-#ifdef TIMING
- time_intcartderiv=time_intcartderiv+MPI_Wtime()-time01
-#endif
-! call checkintcartgrad
-! write(iout,*) 'calling int_to_cart'
-#ifdef DEBUG
- write (iout,*) "gcart, gxcart, gloc before int_to_cart"
-#endif
- do i=1,nct
- do j=1,3
- gcart(j,i)=gradc(j,i,icg)
- gxcart(j,i)=gradx(j,i,icg)
- enddo
-#ifdef DEBUG
- write (iout,'(i5,2(3f10.5,5x),f10.5)') i,(gcart(j,i),j=1,3),&
- (gxcart(j,i),j=1,3),gloc(i,icg)
-#endif
- enddo
-#ifdef TIMING
- time01=MPI_Wtime()
-#endif
- call int_to_cart
-#ifdef TIMING
- time_inttocart=time_inttocart+MPI_Wtime()-time01
-#endif
-#ifdef DEBUG
- write (iout,*) "gcart and gxcart after int_to_cart"
- do i=0,nres-1
- write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
- (gxcart(j,i),j=1,3)
- enddo
-#endif
-#ifdef TIMING
- time_cartgrad=time_cartgrad+MPI_Wtime()-time00
-#endif
-!el#undef DEBUG
- return
- end subroutine cartgrad
-!-----------------------------------------------------------------------------
- subroutine zerograd
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.DERIV'
-! include 'COMMON.CHAIN'
-! include 'COMMON.VAR'
-! include 'COMMON.MD'
-! include 'COMMON.SCCOR'
-!
-!el local variables
- integer :: i,j,intertyp
-! Initialize Cartesian-coordinate gradient
-!
-! if (.not.allocated(gradx)) allocate(gradx(3,nres,2)) !(3,maxres,2)
-! if (.not.allocated(gradc)) allocate(gradc(3,nres,2)) !(3,maxres,2)
-
-! allocate(gvdwx(3,nres),gvdwc(3,nres),gelc(3,nres),gelc_long(3,nres))
-! allocate(gvdwpp(3,nres),gvdwc_scpp(3,nres),gradx_scp(3,nres))
-! allocate(gvdwc_scp(3,nres),ghpbx(3,nres),ghpbc(3,nres))
-! allocate(gradcorr_long(3,nres))
-! allocate(gradcorr5_long(3,nres),gradcorr6_long(3,nres))
-! allocate(gcorr6_turn_long(3,nres))
-! allocate(gradcorr5(3,nres),gradcorr6(3,nres)) !(3,maxres)
-
-! if (.not.allocated(gradcorr)) allocate(gradcorr(3,nres)) !(3,maxres)
-
-! allocate(gel_loc(3,nres),gel_loc_long(3,nres),gcorr3_turn(3,nres))
-! allocate(gcorr4_turn(3,nres),gcorr6_turn(3,nres))
-
-! if (.not.allocated(gradb)) allocate(gradb(3,nres)) !(3,maxres)
-! if (.not.allocated(gradbx)) allocate(gradbx(3,nres)) !(3,maxres)
-
-! allocate(gsccorc(3,nres),gsccorx(3,nres)) !(3,maxres)
-! allocate(gscloc(3,nres)) !(3,maxres)
-! if (.not.allocated(gsclocx)) allocate(gsclocx(3,nres)) !(3,maxres)
-
-
-
-! common /deriv_scloc/
-! allocate(dXX_C1tab(3,nres),dYY_C1tab(3,nres),dZZ_C1tab(3,nres))
-! allocate(dXX_Ctab(3,nres),dYY_Ctab(3,nres),dZZ_Ctab(3,nres))
-! allocate(dXX_XYZtab(3,nres),dYY_XYZtab(3,nres),dZZ_XYZtab(3,nres)) !(3,maxres)
-! common /mpgrad/
-! allocate(jgrad_start(nres),jgrad_end(nres)) !(maxres)
-
-
-
-! gradc(j,i,icg)=0.0d0
-! gradx(j,i,icg)=0.0d0
-
-! allocate(gloc_sc(3,nres,10)) !(3,0:maxres2,10)maxres2=2*maxres
-!elwrite(iout,*) "icg",icg
- do i=1,nres
- do j=1,3
- gvdwx(j,i)=0.0D0
- gradx_scp(j,i)=0.0D0
- gvdwc(j,i)=0.0D0
- gvdwc_scp(j,i)=0.0D0
- gvdwc_scpp(j,i)=0.0d0
- gelc(j,i)=0.0D0
- gelc_long(j,i)=0.0D0
- gradb(j,i)=0.0d0
- gradbx(j,i)=0.0d0
- gvdwpp(j,i)=0.0d0
- gel_loc(j,i)=0.0d0
- gel_loc_long(j,i)=0.0d0
- ghpbc(j,i)=0.0D0
- ghpbx(j,i)=0.0D0
- gcorr3_turn(j,i)=0.0d0
- gcorr4_turn(j,i)=0.0d0
- gradcorr(j,i)=0.0d0
- gradcorr_long(j,i)=0.0d0
- gradcorr5_long(j,i)=0.0d0
- gradcorr6_long(j,i)=0.0d0
- gcorr6_turn_long(j,i)=0.0d0
- gradcorr5(j,i)=0.0d0
- gradcorr6(j,i)=0.0d0
- gcorr6_turn(j,i)=0.0d0
- gsccorc(j,i)=0.0d0
- gsccorx(j,i)=0.0d0
- gradc(j,i,icg)=0.0d0
- gradx(j,i,icg)=0.0d0
- gscloc(j,i)=0.0d0
- gsclocx(j,i)=0.0d0
- do intertyp=1,3
- gloc_sc(intertyp,i,icg)=0.0d0
- enddo
- enddo
- enddo
-!
-! Initialize the gradient of local energy terms.
-!
-! allocate(gloc(4*nres,2)) !!(maxvar,2)(maxvar=6*maxres)
-! if (.not.allocated(gel_loc_loc)) allocate(gel_loc_loc(nres)) !(maxvar)(maxvar=6*maxres)
-! if (.not.allocated(gcorr_loc)) allocate(gcorr_loc(nres)) !(maxvar)(maxvar=6*maxres)
-! allocate(g_corr5_loc(nres),g_corr6_loc(nres)) !(maxvar)(maxvar=6*maxres)
-! allocate(gel_loc_turn3(nres))
-! allocate(gel_loc_turn4(nres),gel_loc_turn6(nres)) !(maxvar)(maxvar=6*maxres)
-! allocate(gsccor_loc(nres)) !(maxres)
-
- do i=1,4*nres
- gloc(i,icg)=0.0D0
- enddo
- do i=1,nres
- gel_loc_loc(i)=0.0d0
- gcorr_loc(i)=0.0d0
- g_corr5_loc(i)=0.0d0
- g_corr6_loc(i)=0.0d0
- gel_loc_turn3(i)=0.0d0
- gel_loc_turn4(i)=0.0d0
- gel_loc_turn6(i)=0.0d0
- gsccor_loc(i)=0.0d0
- enddo
-! initialize gcart and gxcart
-! allocate(gcart(3,0:nres),gxcart(3,0:nres)) !(3,0:MAXRES)
- do i=0,nres
- do j=1,3
- gcart(j,i)=0.0d0
- gxcart(j,i)=0.0d0
- enddo
- enddo
- return
- end subroutine zerograd
-!-----------------------------------------------------------------------------
- real(kind=8) function fdum()
- fdum=0.0D0
- return
- end function fdum
-!-----------------------------------------------------------------------------
-! intcartderiv.F
-!-----------------------------------------------------------------------------
- subroutine intcartderiv
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
-! include 'COMMON.SETUP'
-! include 'COMMON.CHAIN'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.LOCAL'
-! include 'COMMON.SCCOR'
- real(kind=8) :: pi4,pi34
- real(kind=8),dimension(3,2,nres) :: dcostheta ! (3,2,maxres)
- real(kind=8),dimension(3,3,nres) :: dcosphi,dsinphi,dcosalpha,&
- dcosomega,dsinomega !(3,3,maxres)
- real(kind=8),dimension(3) :: vo1,vo2,vo3,dummy,vp1,vp2,vp3,vpp1,n
-
- integer :: i,j,k
- real(kind=8) :: cost,sint,cost1,sint1,cost2,sint2,sing,cosg,scalp,&
- fac0,fac1,fac2,fac3,fac4,fac5,fac6,ctgt,ctgt1,cosg_inv,&
- fac7,fac8,fac9,scala1,scala2,cosa,sina,sino,fac15,fac16,&
- fac17,coso_inv,fac10,fac11,fac12,fac13,fac14
- integer :: nres2
- nres2=2*nres
-
-!el from module energy-------------
-!el allocate(dcostau(3,3,3,itau_start:itau_end)) !(3,3,3,maxres2)maxres2=2*maxres
-!el allocate(dsintau(3,3,3,itau_start:itau_end))
-!el allocate(dtauangle(3,3,3,itau_start:itau_end))
-
-!el allocate(dcostau(3,3,3,0:nres2)) !(3,3,3,maxres2)maxres2=2*maxres
-!el allocate(dsintau(3,3,3,0:nres2))
-!el allocate(dtauangle(3,3,3,0:nres2))
-!el allocate(domicron(3,2,2,0:nres2))
-!el allocate(dcosomicron(3,2,2,0:nres2))
-
-
-
-#if defined(MPI) && defined(PARINTDER)
- if (nfgtasks.gt.1 .and. me.eq.king) &
- call MPI_Bcast(8,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
- pi4 = 0.5d0*pipol
- pi34 = 3*pi4
-
-! allocate(dtheta(3,2,nres)) !(3,2,maxres)
-! allocate(dphi(3,3,nres),dalpha(3,3,nres),domega(3,3,nres)) !(3,3,maxres)
-
-! write (iout,*) "iphi1_start",iphi1_start," iphi1_end",iphi1_end
- do i=1,nres
- do j=1,3
- dtheta(j,1,i)=0.0d0
- dtheta(j,2,i)=0.0d0
- dphi(j,1,i)=0.0d0
- dphi(j,2,i)=0.0d0
- dphi(j,3,i)=0.0d0
- enddo
- enddo
-! Derivatives of theta's
-#if defined(MPI) && defined(PARINTDER)
-! We need dtheta(:,:,i-1) to compute dphi(:,:,i)
- do i=max0(ithet_start-1,3),ithet_end
-#else
- do i=3,nres
-#endif
- cost=dcos(theta(i))
- sint=sqrt(1-cost*cost)
- do j=1,3
- dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/&
- vbld(i-1)
- if (itype(i-1).ne.ntyp1) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
- dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/&
- vbld(i)
- if (itype(i-1).ne.ntyp1) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
- enddo
- enddo
-#if defined(MPI) && defined(PARINTDER)
-! We need dtheta(:,:,i-1) to compute dphi(:,:,i)
- do i=max0(ithet_start-1,3),ithet_end
-#else
- do i=3,nres
-#endif
- if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
- cost1=dcos(omicron(1,i))
- sint1=sqrt(1-cost1*cost1)
- cost2=dcos(omicron(2,i))
- sint2=sqrt(1-cost2*cost2)
- do j=1,3
-!C Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1)
- dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+ &
- cost1*dc_norm(j,i-2))/ &
- vbld(i-1)
- domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)
- dcosomicron(j,1,2,i)=-(dc_norm(j,i-2) &
- +cost1*(dc_norm(j,i-1+nres)))/ &
- vbld(i-1+nres)
- domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)
-!C Calculate derivative over second omicron Sci-1,Cai-1 Cai
-!C Looks messy but better than if in loop
- dcosomicron(j,2,1,i)=-(-dc_norm(j,i-1+nres) &
- +cost2*dc_norm(j,i-1))/ &
- vbld(i)
- domicron(j,2,1,i)=-1/sint2*dcosomicron(j,2,1,i)
- dcosomicron(j,2,2,i)=-(dc_norm(j,i-1) &
- +cost2*(-dc_norm(j,i-1+nres)))/ &
- vbld(i-1+nres)
-! write(iout,*) "vbld", i,itype(i),vbld(i-1+nres)
- domicron(j,2,2,i)=-1/sint2*dcosomicron(j,2,2,i)
- enddo
- endif
- enddo
-!elwrite(iout,*) "after vbld write"
-! Derivatives of phi:
-! If phi is 0 or 180 degrees, then the formulas
-! have to be derived by power series expansion of the
-! conventional formulas around 0 and 180.
-#ifdef PARINTDER
- do i=iphi1_start,iphi1_end
-#else
- do i=4,nres
-#endif
-! if (itype(i-1).eq.21 .or. itype(i-2).eq.21 ) cycle
-! the conventional case
- sint=dsin(theta(i))
- sint1=dsin(theta(i-1))
- sing=dsin(phi(i))
- cost=dcos(theta(i))
- cost1=dcos(theta(i-1))
- cosg=dcos(phi(i))
- scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1))
- fac0=1.0d0/(sint1*sint)
- fac1=cost*fac0
- fac2=cost1*fac0
- fac3=cosg*cost1/(sint1*sint1)
- fac4=cosg*cost/(sint*sint)
-! Obtaining the gamma derivatives from sine derivative
- if (phi(i).gt.-pi4.and.phi(i).le.pi4.or. &
- phi(i).gt.pi34.and.phi(i).le.pi.or. &
- phi(i).gt.-pi.and.phi(i).le.-pi34) then
- call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
- call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
- call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
- do j=1,3
- ctgt=cost/sint
- ctgt1=cost1/sint1
- cosg_inv=1.0d0/cosg
- if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
- dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1) &
- -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
- dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
- dsinphi(j,2,i)= &
- -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i)) &
- -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
- dphi(j,2,i)=cosg_inv*dsinphi(j,2,i)
- dsinphi(j,3,i)=-sing*ctgt*dtheta(j,2,i) &
- +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
-! & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
- dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
- endif
-! Bug fixed 3/24/05 (AL)
- enddo
-! Obtaining the gamma derivatives from cosine derivative
- else
- do j=1,3
- if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
- dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3* &
- dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp* &
- dc_norm(j,i-3))/vbld(i-2)
- dphi(j,1,i)=-1/sing*dcosphi(j,1,i)
- dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2* &
- dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4* &
- dcostheta(j,1,i)
- dphi(j,2,i)=-1/sing*dcosphi(j,2,i)
- dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4* &
- dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp* &
- dc_norm(j,i-1))/vbld(i)
- dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
- endif
- enddo
- endif
- enddo
-!alculate derivative of Tauangle
-#ifdef PARINTDER
- do i=itau_start,itau_end
-#else
- do i=3,nres
-!elwrite(iout,*) " vecpr",i,nres
-#endif
- if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
-! if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10).or.
-! & (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1)) cycle
-!c dtauangle(j,intertyp,dervityp,residue number)
-!c INTERTYP=1 SC...Ca...Ca..Ca
-! the conventional case
- sint=dsin(theta(i))
- sint1=dsin(omicron(2,i-1))
- sing=dsin(tauangle(1,i))
- cost=dcos(theta(i))
- cost1=dcos(omicron(2,i-1))
- cosg=dcos(tauangle(1,i))
-!elwrite(iout,*) " vecpr5",i,nres
- do j=1,3
-!elwrite(iout,*) " vecpreee",i,nres,j,i-2+nres
-!elwrite(iout,*) " vecpr5",dc_norm2(1,1)
- dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
-! write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
- enddo
- scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
- fac0=1.0d0/(sint1*sint)
- fac1=cost*fac0
- fac2=cost1*fac0
- fac3=cosg*cost1/(sint1*sint1)
- fac4=cosg*cost/(sint*sint)
-! write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
-! Obtaining the gamma derivatives from sine derivative
- if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or. &
- tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or. &
- tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
- call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
- call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
- call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
- do j=1,3
- ctgt=cost/sint
- ctgt1=cost1/sint1
- cosg_inv=1.0d0/cosg
- dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1) &
- -(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres))) &
- *vbld_inv(i-2+nres)
- dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
- dsintau(j,1,2,i)= &
- -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i)) &
- -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
-! write(iout,*) "dsintau", dsintau(j,1,2,i)
- dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
-! Bug fixed 3/24/05 (AL)
- dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i) &
- +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
-! & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
- dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
- enddo
-! Obtaining the gamma derivatives from cosine derivative
- else
- do j=1,3
- dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3* &
- dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp* &
- (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
- dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
- dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2* &
- dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4* &
- dcostheta(j,1,i)
- dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
- dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4* &
- dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp* &
- dc_norm(j,i-1))/vbld(i)
- dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
-! write (iout,*) "else",i
- enddo
- endif
-! do k=1,3
-! write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
-! enddo
- enddo
-!C Second case Ca...Ca...Ca...SC
-#ifdef PARINTDER
- do i=itau_start,itau_end
-#else
- do i=4,nres
-#endif
- if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or. &
- (itype(i-2).eq.ntyp1).or.(itype(i-3).eq.ntyp1)) cycle
-! the conventional case
- sint=dsin(omicron(1,i))
- sint1=dsin(theta(i-1))
- sing=dsin(tauangle(2,i))
- cost=dcos(omicron(1,i))
- cost1=dcos(theta(i-1))
- cosg=dcos(tauangle(2,i))
-! do j=1,3
-! dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
-! enddo
- scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
- fac0=1.0d0/(sint1*sint)
- fac1=cost*fac0
- fac2=cost1*fac0
- fac3=cosg*cost1/(sint1*sint1)
- fac4=cosg*cost/(sint*sint)
-! Obtaining the gamma derivatives from sine derivative
- if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or. &
- tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or. &
- tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
- call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
- call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
- call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
- do j=1,3
- ctgt=cost/sint
- ctgt1=cost1/sint1
- cosg_inv=1.0d0/cosg
- dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1) &
- +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
-! write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
-! &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
- dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
- dsintau(j,2,2,i)= &
- -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i)) &
- -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
-! write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
-! & sing*ctgt*domicron(j,1,2,i),
-! & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
- dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
-! Bug fixed 3/24/05 (AL)
- dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i) &
- +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
-! & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
- dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
- enddo
-! Obtaining the gamma derivatives from cosine derivative
- else
- do j=1,3
- dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3* &
- dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp* &
- dc_norm(j,i-3))/vbld(i-2)
- dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
- dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2* &
- dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4* &
- dcosomicron(j,1,1,i)
- dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
- dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4* &
- dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp* &
- dc_norm(j,i-1+nres))/vbld(i-1+nres)
- dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
-! write(iout,*) i,j,"else", dtauangle(j,2,3,i)
- enddo
- endif
- enddo
-
-!CC third case SC...Ca...Ca...SC
-#ifdef PARINTDER
-
- do i=itau_start,itau_end
-#else
- do i=3,nres
-#endif
-! the conventional case
- if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or. &
- (itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
- sint=dsin(omicron(1,i))
- sint1=dsin(omicron(2,i-1))
- sing=dsin(tauangle(3,i))
- cost=dcos(omicron(1,i))
- cost1=dcos(omicron(2,i-1))
- cosg=dcos(tauangle(3,i))
- do j=1,3
- dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
-! dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
- enddo
- scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
- fac0=1.0d0/(sint1*sint)
- fac1=cost*fac0
- fac2=cost1*fac0
- fac3=cosg*cost1/(sint1*sint1)
- fac4=cosg*cost/(sint*sint)
-! Obtaining the gamma derivatives from sine derivative
- if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or. &
- tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or. &
- tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
- call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
- call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
- call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
- do j=1,3
- ctgt=cost/sint
- ctgt1=cost1/sint1
- cosg_inv=1.0d0/cosg
- dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1) &
- -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres)) &
- *vbld_inv(i-2+nres)
- dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
- dsintau(j,3,2,i)= &
- -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i)) &
- -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
- dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
-! Bug fixed 3/24/05 (AL)
- dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i) &
- +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres)) &
- *vbld_inv(i-1+nres)
-! & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
- dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
- enddo
-! Obtaining the gamma derivatives from cosine derivative
- else
- do j=1,3
- dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3* &
- dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp* &
- dc_norm2(j,i-2+nres))/vbld(i-2+nres)
- dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
- dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2* &
- dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4* &
- dcosomicron(j,1,1,i)
- dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
- dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4* &
- dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp* &
- dc_norm(j,i-1+nres))/vbld(i-1+nres)
- dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
-! write(iout,*) "else",i
- enddo
- endif
- enddo
-
-#ifdef CRYST_SC
-! Derivatives of side-chain angles alpha and omega
-#if defined(MPI) && defined(PARINTDER)
- do i=ibond_start,ibond_end
-#else
- do i=2,nres-1
-#endif
- if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
- fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
- fac6=fac5/vbld(i)
- fac7=fac5*fac5
- fac8=fac5/vbld(i+1)
- fac9=fac5/vbld(i+nres)
- scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
- scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
- cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))* &
- (scalar(dC_norm(1,i),dC_norm(1,i+nres)) &
- -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
- sina=sqrt(1-cosa*cosa)
- sino=dsin(omeg(i))
-! write (iout,*) "i",i," cosa",cosa," sina",sina," sino",sino
- do j=1,3
- dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)- &
- dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
- dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
- dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)- &
- scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
- dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
- dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)- &
- dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/ &
- vbld(i+nres))
- dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
- enddo
-! obtaining the derivatives of omega from sines
- if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or. &
- omeg(i).gt.pi34.and.omeg(i).le.pi.or. &
- omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
- fac15=dcos(theta(i+1))/(dsin(theta(i+1))* &
- dsin(theta(i+1)))
- fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
- fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
- call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
- call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
- call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
- coso_inv=1.0d0/dcos(omeg(i))
- do j=1,3
- dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1) &
- +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)- &
- (sino*dc_norm(j,i-1))/vbld(i)
- domega(j,1,i)=coso_inv*dsinomega(j,1,i)
- dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1) &
- +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j) &
- -sino*dc_norm(j,i)/vbld(i+1)
- domega(j,2,i)=coso_inv*dsinomega(j,2,i)
- dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)- &
- fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/ &
- vbld(i+nres)
- domega(j,3,i)=coso_inv*dsinomega(j,3,i)
- enddo
- else
-! obtaining the derivatives of omega from cosines
- fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
- fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
- fac12=fac10*sina
- fac13=fac12*fac12
- fac14=sina*sina
- do j=1,3
- dcosomega(j,1,i)=(-(0.25d0*cosa/fac11* &
- dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+ &
- (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina* &
- fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
- domega(j,1,i)=-1/sino*dcosomega(j,1,i)
- dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2* &
- dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11* &
- dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+ &
- (scala2-fac11*cosa)*(0.25d0*sina/fac10* &
- dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)))/fac13
- domega(j,2,i)=-1/sino*dcosomega(j,2,i)
- dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)- &
- scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+ &
- (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
- domega(j,3,i)=-1/sino*dcosomega(j,3,i)
- enddo
- endif
- else
- do j=1,3
- do k=1,3
- dalpha(k,j,i)=0.0d0
- domega(k,j,i)=0.0d0
- enddo
- enddo
- endif
- enddo
-#endif
-#if defined(MPI) && defined(PARINTDER)
- if (nfgtasks.gt.1) then
-#ifdef DEBUG
-!d write (iout,*) "Gather dtheta"
-!d call flush(iout)
- write (iout,*) "dtheta before gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
- enddo
-#endif
- call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),&
- MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,&
- king,FG_COMM,IERROR)
-#ifdef DEBUG
-!d write (iout,*) "Gather dphi"
-!d call flush(iout)
- write (iout,*) "dphi before gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
- enddo
-#endif
- call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),&
- MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,&
- king,FG_COMM,IERROR)
-!d write (iout,*) "Gather dalpha"
-!d call flush(iout)
-#ifdef CRYST_SC
- call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),&
- MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,&
- king,FG_COMM,IERROR)
-!d write (iout,*) "Gather domega"
-!d call flush(iout)
- call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),&
- MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,&
- king,FG_COMM,IERROR)
-#endif
- endif
-#endif
-#ifdef DEBUG
- write (iout,*) "dtheta after gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),k=1,2)
- enddo
- write (iout,*) "dphi after gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
- enddo
- write (iout,*) "dalpha after gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dalpha(j,k,i),j=1,3),k=1,3)
- enddo
- write (iout,*) "domega after gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((domega(j,k,i),j=1,3),k=1,3)
- enddo
-#endif
- return
- end subroutine intcartderiv
-!-----------------------------------------------------------------------------
- subroutine checkintcartgrad
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
-! include 'COMMON.CHAIN'
-! include 'COMMON.VAR'
-! include 'COMMON.GEO'
-! include 'COMMON.INTERACT'
-! include 'COMMON.DERIV'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.SETUP'
- real(kind=8),dimension(3,2,nres) :: dthetanum !(3,2,maxres)
- real(kind=8),dimension(3,3,nres) :: dphinum,dalphanum,domeganum !(3,3,maxres)
- real(kind=8),dimension(nres) :: theta_s,phi_s,alph_s,omeg_s !(maxres)
- real(kind=8),dimension(3) :: dc_norm_s
- real(kind=8) :: aincr=1.0d-5
- integer :: i,j
- real(kind=8) :: dcji
- do i=1,nres
- phi_s(i)=phi(i)
- theta_s(i)=theta(i)
- alph_s(i)=alph(i)
- omeg_s(i)=omeg(i)
- enddo
-! Check theta gradient
- write (iout,*) &
- "Analytical (upper) and numerical (lower) gradient of theta"
- write (iout,*)
- do i=3,nres
- do j=1,3
- dcji=dc(j,i-2)
- dc(j,i-2)=dcji+aincr
- call chainbuild_cart
- call int_from_cart1(.false.)
- dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
- dc(j,i-2)=dcji
- dcji=dc(j,i-1)
- dc(j,i-1)=dc(j,i-1)+aincr
- call chainbuild_cart
- dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
- dc(j,i-1)=dcji
- enddo
-!el write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),&
-!el (dtheta(j,2,i),j=1,3)
-!el write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),&
-!el (dthetanum(j,2,i),j=1,3)
-!el write (iout,'(5x,3f10.5,5x,3f10.5)') &
-!el (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),&
-!el (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
-!el write (iout,*)
- enddo
-! Check gamma gradient
- write (iout,*) &
- "Analytical (upper) and numerical (lower) gradient of gamma"
- do i=4,nres
- do j=1,3
- dcji=dc(j,i-3)
- dc(j,i-3)=dcji+aincr
- call chainbuild_cart
- dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
- dc(j,i-3)=dcji
- dcji=dc(j,i-2)
- dc(j,i-2)=dcji+aincr
- call chainbuild_cart
- dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
- dc(j,i-2)=dcji
- dcji=dc(j,i-1)
- dc(j,i-1)=dc(j,i-1)+aincr
- call chainbuild_cart
- dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
- dc(j,i-1)=dcji
- enddo
-!el write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),&
-!el (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
-!el write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),&
-!el (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
-!el write (iout,'(5x,3(3f10.5,5x))') &
-!el (dphinum(j,1,i)/dphi(j,1,i),j=1,3),&
-!el (dphinum(j,2,i)/dphi(j,2,i),j=1,3),&
-!el (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
-!el write (iout,*)
- enddo
-! Check alpha gradient
- write (iout,*) &
- "Analytical (upper) and numerical (lower) gradient of alpha"
- do i=2,nres-1
- if(itype(i).ne.10) then
- do j=1,3
- dcji=dc(j,i-1)
- dc(j,i-1)=dcji+aincr
- call chainbuild_cart
- dalphanum(j,1,i)=(alph(i)-alph_s(i)) &
- /aincr
- dc(j,i-1)=dcji
- dcji=dc(j,i)
- dc(j,i)=dcji+aincr
- call chainbuild_cart
- dalphanum(j,2,i)=(alph(i)-alph_s(i)) &
- /aincr
- dc(j,i)=dcji
- dcji=dc(j,i+nres)
- dc(j,i+nres)=dc(j,i+nres)+aincr
- call chainbuild_cart
- dalphanum(j,3,i)=(alph(i)-alph_s(i)) &
- /aincr
- dc(j,i+nres)=dcji
- enddo
- endif
-!el write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),&
-!el (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
-!el write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),&
-!el (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
-!el write (iout,'(5x,3(3f10.5,5x))') &
-!el (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),&
-!el (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),&
-!el (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
-!el write (iout,*)
- enddo
-! Check omega gradient
- write (iout,*) &
- "Analytical (upper) and numerical (lower) gradient of omega"
- do i=2,nres-1
- if(itype(i).ne.10) then
- do j=1,3
- dcji=dc(j,i-1)
- dc(j,i-1)=dcji+aincr
- call chainbuild_cart
- domeganum(j,1,i)=(omeg(i)-omeg_s(i)) &
- /aincr
- dc(j,i-1)=dcji
- dcji=dc(j,i)
- dc(j,i)=dcji+aincr
- call chainbuild_cart
- domeganum(j,2,i)=(omeg(i)-omeg_s(i)) &
- /aincr
- dc(j,i)=dcji
- dcji=dc(j,i+nres)
- dc(j,i+nres)=dc(j,i+nres)+aincr
- call chainbuild_cart
- domeganum(j,3,i)=(omeg(i)-omeg_s(i)) &
- /aincr
- dc(j,i+nres)=dcji
- enddo
- endif
-!el write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),&
-!el (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
-!el write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),&
-!el (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
-!el write (iout,'(5x,3(3f10.5,5x))') &
-!el (domeganum(j,1,i)/domega(j,1,i),j=1,3),&
-!el (domeganum(j,2,i)/domega(j,2,i),j=1,3),&
-!el (domeganum(j,3,i)/domega(j,3,i),j=1,3)
-!el write (iout,*)
- enddo
- return
- end subroutine checkintcartgrad
-!-----------------------------------------------------------------------------
-! q_measure.F
-!-----------------------------------------------------------------------------
- real(kind=8) function qwolynes(seg1,seg2,flag,seg3,seg4)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.INTERACT'
-! include 'COMMON.VAR'
- integer :: i,j,jl,k,l,il,kl,nl,np,ip,kp,seg1,seg2,seg3,seg4,secseg
- integer :: kkk,nsep=3
- real(kind=8) :: qm !dist,
- real(kind=8) :: qq,qqij,qqijCM,dij,d0ij,dijCM,d0ijCM,qqmax
- logical :: lprn=.false.
- logical :: flag
-! real(kind=8) :: sigm,x
-
-!el sigm(x)=0.25d0*x ! local function
- qqmax=1.0d10
- do kkk=1,nperm
- qq = 0.0d0
- nl=0
- if(flag) then
- do il=seg1+nsep,seg2
- do jl=seg1,il-nsep
- nl=nl+1
- d0ij=dsqrt((cref(1,jl,kkk)-cref(1,il,kkk))**2 + &
- (cref(2,jl,kkk)-cref(2,il,kkk))**2 + &
- (cref(3,jl,kkk)-cref(3,il,kkk))**2)
- dij=dist(il,jl)
- qqij = dexp(-0.5d0*((dij-d0ij)/(sigm(d0ij)))**2)
- if (itype(il).ne.10 .or. itype(jl).ne.10) then
- nl=nl+1
- d0ijCM=dsqrt( &
- (cref(1,jl+nres,kkk)-cref(1,il+nres,kkk))**2+ &
- (cref(2,jl+nres,kkk)-cref(2,il+nres,kkk))**2+ &
- (cref(3,jl+nres,kkk)-cref(3,il+nres,kkk))**2)
- dijCM=dist(il+nres,jl+nres)
- qqijCM = dexp(-0.5d0*((dijCM-d0ijCM)/(sigm(d0ijCM)))**2)
- endif
- qq = qq+qqij+qqijCM
- enddo
- enddo
- qq = qq/nl
- else
- do il=seg1,seg2
- if((seg3-il).lt.3) then
- secseg=il+3
- else
- secseg=seg3
- endif
- do jl=secseg,seg4
- nl=nl+1
- d0ij=dsqrt((cref(1,jl,kkk)-cref(1,il,kkk))**2+ &
- (cref(2,jl,kkk)-cref(2,il,kkk))**2+ &
- (cref(3,jl,kkk)-cref(3,il,kkk))**2)
- dij=dist(il,jl)
- qqij = dexp(-0.5d0*((dij-d0ij)/(sigm(d0ij)))**2)
- if (itype(il).ne.10 .or. itype(jl).ne.10) then
- nl=nl+1
- d0ijCM=dsqrt( &
- (cref(1,jl+nres,kkk)-cref(1,il+nres,kkk))**2+ &
- (cref(2,jl+nres,kkk)-cref(2,il+nres,kkk))**2+ &
- (cref(3,jl+nres,kkk)-cref(3,il+nres,kkk))**2)
- dijCM=dist(il+nres,jl+nres)
- qqijCM = dexp(-0.5d0*((dijCM-d0ijCM)/(sigm(d0ijCM)))**2)
- endif
- qq = qq+qqij+qqijCM
- enddo
- enddo
- qq = qq/nl
- endif
- if (qqmax.le.qq) qqmax=qq
- enddo
- qwolynes=1.0d0-qqmax
- return
- end function qwolynes
-!-----------------------------------------------------------------------------
- subroutine qwolynes_prim(seg1,seg2,flag,seg3,seg4)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.INTERACT'
-! include 'COMMON.VAR'
-! include 'COMMON.MD'
- integer :: i,j,jl,k,l,il,nl,seg1,seg2,seg3,seg4,secseg
- integer :: nsep=3, kkk
-!el real(kind=8) :: dist
- real(kind=8) :: dij,d0ij,dijCM,d0ijCM
- logical :: lprn=.false.
- logical :: flag
- real(kind=8) :: sim,dd0,fac,ddqij
-!el sigm(x)=0.25d0*x ! local function
- do kkk=1,nperm
- do i=0,nres
- do j=1,3
- dqwol(j,i)=0.0d0
- dxqwol(j,i)=0.0d0
- enddo
- enddo
- nl=0
- if(flag) then
- do il=seg1+nsep,seg2
- do jl=seg1,il-nsep
- nl=nl+1
- d0ij=dsqrt((cref(1,jl,kkk)-cref(1,il,kkk))**2+ &
- (cref(2,jl,kkk)-cref(2,il,kkk))**2+ &
- (cref(3,jl,kkk)-cref(3,il,kkk))**2)
- dij=dist(il,jl)
- sim = 1.0d0/sigm(d0ij)
- sim = sim*sim
- dd0 = dij-d0ij
- fac = dd0*sim/dij*dexp(-0.5d0*dd0*dd0*sim)
- do k=1,3
- ddqij = (c(k,il)-c(k,jl))*fac
- dqwol(k,il)=dqwol(k,il)+ddqij
- dqwol(k,jl)=dqwol(k,jl)-ddqij
- enddo
-
- if (itype(il).ne.10 .or. itype(jl).ne.10) then
- nl=nl+1
- d0ijCM=dsqrt( &
- (cref(1,jl+nres,kkk)-cref(1,il+nres,kkk))**2+ &
- (cref(2,jl+nres,kkk)-cref(2,il+nres,kkk))**2+ &
- (cref(3,jl+nres,kkk)-cref(3,il+nres,kkk))**2)
- dijCM=dist(il+nres,jl+nres)
- sim = 1.0d0/sigm(d0ijCM)
- sim = sim*sim
- dd0=dijCM-d0ijCM
- fac=dd0*sim/dijCM*dexp(-0.5d0*dd0*dd0*sim)
- do k=1,3
- ddqij = (c(k,il+nres)-c(k,jl+nres))*fac
- dxqwol(k,il)=dxqwol(k,il)+ddqij
- dxqwol(k,jl)=dxqwol(k,jl)-ddqij
- enddo
- endif
- enddo
- enddo
- else
- do il=seg1,seg2
- if((seg3-il).lt.3) then
- secseg=il+3
- else
- secseg=seg3
- endif
- do jl=secseg,seg4
- nl=nl+1
- d0ij=dsqrt((cref(1,jl,kkk)-cref(1,il,kkk))**2+ &
- (cref(2,jl,kkk)-cref(2,il,kkk))**2+ &
- (cref(3,jl,kkk)-cref(3,il,kkk))**2)
- dij=dist(il,jl)
- sim = 1.0d0/sigm(d0ij)
- sim = sim*sim
- dd0 = dij-d0ij
- fac = dd0*sim/dij*dexp(-0.5d0*dd0*dd0*sim)
- do k=1,3
- ddqij = (c(k,il)-c(k,jl))*fac
- dqwol(k,il)=dqwol(k,il)+ddqij
- dqwol(k,jl)=dqwol(k,jl)-ddqij
- enddo
- if (itype(il).ne.10 .or. itype(jl).ne.10) then
- nl=nl+1
- d0ijCM=dsqrt( &
- (cref(1,jl+nres,kkk)-cref(1,il+nres,kkk))**2+ &
- (cref(2,jl+nres,kkk)-cref(2,il+nres,kkk))**2+ &
- (cref(3,jl+nres,kkk)-cref(3,il+nres,kkk))**2)
- dijCM=dist(il+nres,jl+nres)
- sim = 1.0d0/sigm(d0ijCM)
- sim=sim*sim
- dd0 = dijCM-d0ijCM
- fac = dd0*sim/dijCM*dexp(-0.5d0*dd0*dd0*sim)
- do k=1,3
- ddqij = (c(k,il+nres)-c(k,jl+nres))*fac
- dxqwol(k,il)=dxqwol(k,il)+ddqij
- dxqwol(k,jl)=dxqwol(k,jl)-ddqij
- enddo
- endif
- enddo
- enddo
- endif
- enddo
- do i=0,nres
- do j=1,3
- dqwol(j,i)=dqwol(j,i)/nl
- dxqwol(j,i)=dxqwol(j,i)/nl
- enddo
- enddo
- return
- end subroutine qwolynes_prim
-!-----------------------------------------------------------------------------
- subroutine qwol_num(seg1,seg2,flag,seg3,seg4)
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.INTERACT'
-! include 'COMMON.VAR'
- integer :: seg1,seg2,seg3,seg4
- logical :: flag
- real(kind=8),dimension(3,0:nres) :: qwolan,qwolxan
- real(kind=8),dimension(3,0:2*nres) :: cdummy
- real(kind=8) :: q1,q2
- real(kind=8) :: delta=1.0d-10
- integer :: i,j
-
- do i=0,nres
- do j=1,3
- q1=qwolynes(seg1,seg2,flag,seg3,seg4)
- cdummy(j,i)=c(j,i)
- c(j,i)=c(j,i)+delta
- q2=qwolynes(seg1,seg2,flag,seg3,seg4)
- qwolan(j,i)=(q2-q1)/delta
- c(j,i)=cdummy(j,i)
- enddo
- enddo
- do i=0,nres
- do j=1,3
- q1=qwolynes(seg1,seg2,flag,seg3,seg4)
- cdummy(j,i+nres)=c(j,i+nres)
- c(j,i+nres)=c(j,i+nres)+delta
- q2=qwolynes(seg1,seg2,flag,seg3,seg4)
- qwolxan(j,i)=(q2-q1)/delta
- c(j,i+nres)=cdummy(j,i+nres)
- enddo
- enddo
-! write(iout,*) "Numerical Q carteisan gradients backbone: "
-! do i=0,nct
-! write(iout,'(i5,3e15.5)') i, (qwolan(j,i),j=1,3)
-! enddo
-! write(iout,*) "Numerical Q carteisan gradients side-chain: "
-! do i=0,nct
-! write(iout,'(i5,3e15.5)') i, (qwolxan(j,i),j=1,3)
-! enddo
- return
- end subroutine qwol_num
-!-----------------------------------------------------------------------------
- subroutine EconstrQ
-! MD with umbrella_sampling using Wolyne's distance measure as a constraint
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.CONTROL'
-! include 'COMMON.VAR'
-! include 'COMMON.MD'
- use MD_data
-!#ifndef LANG0
-! include 'COMMON.LANGEVIN'
-!#else
-! include 'COMMON.LANGEVIN.lang0'
-!#endif
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
-! include 'COMMON.TIME1'
- real(kind=8) :: uzap1,uzap2,hm1,hm2,hmnum,ucdelan
- real(kind=8),dimension(3,0:nres) :: dUcartan,dUxcartan,cdummy,&
- duconst,duxconst
- integer :: kstart,kend,lstart,lend,idummy
- real(kind=8) :: delta=1.0d-7
- integer :: i,j,k,ii
- do i=0,nres
- do j=1,3
- duconst(j,i)=0.0d0
- dudconst(j,i)=0.0d0
- duxconst(j,i)=0.0d0
- dudxconst(j,i)=0.0d0
- enddo
- enddo
- Uconst=0.0d0
- do i=1,nfrag
- qfrag(i)=qwolynes(ifrag(1,i,iset),ifrag(2,i,iset),.true.,&
- idummy,idummy)
- Uconst=Uconst+wfrag(i,iset)*harmonic(qfrag(i),qinfrag(i,iset))
-! Calculating the derivatives of Constraint energy with respect to Q
- Ucdfrag=wfrag(i,iset)*harmonicprim(qfrag(i),&
- qinfrag(i,iset))
-! hm1=harmonic(qfrag(i,iset),qinfrag(i,iset))
-! hm2=harmonic(qfrag(i,iset)+delta,qinfrag(i,iset))
-! hmnum=(hm2-hm1)/delta
-! write(iout,*) "harmonicprim frag",harmonicprim(qfrag(i,iset),
-! & qinfrag(i,iset))
-! write(iout,*) "harmonicnum frag", hmnum
-! Calculating the derivatives of Q with respect to cartesian coordinates
- call qwolynes_prim(ifrag(1,i,iset),ifrag(2,i,iset),.true.,&
- idummy,idummy)
-! write(iout,*) "dqwol "
-! do ii=1,nres
-! write(iout,'(i5,3e15.5)') ii,(dqwol(j,ii),j=1,3)
-! enddo
-! write(iout,*) "dxqwol "
-! do ii=1,nres
-! write(iout,'(i5,3e15.5)') ii,(dxqwol(j,ii),j=1,3)
-! enddo
-! Calculating numerical gradients of dU/dQi and dQi/dxi
-! call qwol_num(ifrag(1,i,iset),ifrag(2,i,iset),.true.
-! & ,idummy,idummy)
-! The gradients of Uconst in Cs
- do ii=0,nres
- do j=1,3
- duconst(j,ii)=dUconst(j,ii)+ucdfrag*dqwol(j,ii)
- dUxconst(j,ii)=dUxconst(j,ii)+ucdfrag*dxqwol(j,ii)
- enddo
- enddo
- enddo
- do i=1,npair
- kstart=ifrag(1,ipair(1,i,iset),iset)
- kend=ifrag(2,ipair(1,i,iset),iset)
- lstart=ifrag(1,ipair(2,i,iset),iset)
- lend=ifrag(2,ipair(2,i,iset),iset)
- qpair(i)=qwolynes(kstart,kend,.false.,lstart,lend)
- Uconst=Uconst+wpair(i,iset)*harmonic(qpair(i),qinpair(i,iset))
-! Calculating dU/dQ
- Ucdpair=wpair(i,iset)*harmonicprim(qpair(i),qinpair(i,iset))
-! hm1=harmonic(qpair(i),qinpair(i,iset))
-! hm2=harmonic(qpair(i)+delta,qinpair(i,iset))
-! hmnum=(hm2-hm1)/delta
-! write(iout,*) "harmonicprim pair ",harmonicprim(qpair(i),
-! & qinpair(i,iset))
-! write(iout,*) "harmonicnum pair ", hmnum
-! Calculating dQ/dXi
- call qwolynes_prim(kstart,kend,.false.,&
- lstart,lend)
-! write(iout,*) "dqwol "
-! do ii=1,nres
-! write(iout,'(i5,3e15.5)') ii,(dqwol(j,ii),j=1,3)
-! enddo
-! write(iout,*) "dxqwol "
-! do ii=1,nres
-! write(iout,'(i5,3e15.5)') ii,(dxqwol(j,ii),j=1,3)
-! enddo
-! Calculating numerical gradients
-! call qwol_num(kstart,kend,.false.
-! & ,lstart,lend)
-! The gradients of Uconst in Cs
- do ii=0,nres
- do j=1,3
- duconst(j,ii)=dUconst(j,ii)+ucdpair*dqwol(j,ii)
- dUxconst(j,ii)=dUxconst(j,ii)+ucdpair*dxqwol(j,ii)
- enddo
- enddo
- enddo
-! write(iout,*) "Uconst inside subroutine ", Uconst
-! Transforming the gradients from Cs to dCs for the backbone
- do i=0,nres
- do j=i+1,nres
- do k=1,3
- dudconst(k,i)=dudconst(k,i)+duconst(k,j)+duxconst(k,j)
- enddo
- enddo
- enddo
-! Transforming the gradients from Cs to dCs for the side chains
- do i=1,nres
- do j=1,3
- dudxconst(j,i)=duxconst(j,i)
- enddo
- enddo
-! write(iout,*) "dU/ddc backbone "
-! do ii=0,nres
-! write(iout,'(i5,3e15.5)') ii, (dudconst(j,ii),j=1,3)
-! enddo
-! write(iout,*) "dU/ddX side chain "
-! do ii=1,nres
-! write(iout,'(i5,3e15.5)') ii,(duxconst(j,ii),j=1,3)
-! enddo
-! Calculating numerical gradients of dUconst/ddc and dUconst/ddx
-! call dEconstrQ_num
- return
- end subroutine EconstrQ
-!-----------------------------------------------------------------------------
- subroutine dEconstrQ_num
-! Calculating numerical dUconst/ddc and dUconst/ddx
-! implicit real*8 (a-h,o-z)
-! include 'DIMENSIONS'
-! include 'COMMON.CONTROL'
-! include 'COMMON.VAR'
-! include 'COMMON.MD'
- use MD_data
-!#ifndef LANG0
-! include 'COMMON.LANGEVIN'
-!#else
-! include 'COMMON.LANGEVIN.lang0'
-!#endif
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.GEO'
-! include 'COMMON.LOCAL'
-! include 'COMMON.INTERACT'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.NAMES'
-! include 'COMMON.TIME1'
- real(kind=8) :: uzap1,uzap2
- real(kind=8),dimension(3,0:nres) :: dUcartan,dUxcartan,cdummy
- integer :: kstart,kend,lstart,lend,idummy
- real(kind=8) :: delta=1.0d-7
-!el local variables
- integer :: i,ii,j
-! real(kind=8) ::
-! For the backbone
- do i=0,nres-1
- do j=1,3
- dUcartan(j,i)=0.0d0
- cdummy(j,i)=dc(j,i)
- dc(j,i)=dc(j,i)+delta
- call chainbuild_cart
- uzap2=0.0d0
- do ii=1,nfrag
- qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset),.true.,&
- idummy,idummy)
- uzap2=uzap2+wfrag(ii,iset)*harmonic(qfrag(ii),&
- qinfrag(ii,iset))
- enddo
- do ii=1,npair
- kstart=ifrag(1,ipair(1,ii,iset),iset)
- kend=ifrag(2,ipair(1,ii,iset),iset)
- lstart=ifrag(1,ipair(2,ii,iset),iset)
- lend=ifrag(2,ipair(2,ii,iset),iset)
- qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend)
- uzap2=uzap2+wpair(ii,iset)*harmonic(qpair(ii),&
- qinpair(ii,iset))
- enddo
- dc(j,i)=cdummy(j,i)
- call chainbuild_cart
- uzap1=0.0d0
- do ii=1,nfrag
- qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset),.true.,&
- idummy,idummy)
- uzap1=uzap1+wfrag(ii,iset)*harmonic(qfrag(ii),&
- qinfrag(ii,iset))
- enddo
- do ii=1,npair
- kstart=ifrag(1,ipair(1,ii,iset),iset)
- kend=ifrag(2,ipair(1,ii,iset),iset)
- lstart=ifrag(1,ipair(2,ii,iset),iset)
- lend=ifrag(2,ipair(2,ii,iset),iset)
- qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend)
- uzap1=uzap1+wpair(ii,iset)*harmonic(qpair(ii),&
- qinpair(ii,iset))
- enddo
- ducartan(j,i)=(uzap2-uzap1)/(delta)
- enddo
- enddo
-! Calculating numerical gradients for dU/ddx
- do i=0,nres-1
- duxcartan(j,i)=0.0d0
- do j=1,3
- cdummy(j,i)=dc(j,i+nres)
- dc(j,i+nres)=dc(j,i+nres)+delta
- call chainbuild_cart
- uzap2=0.0d0
- do ii=1,nfrag
- qfrag(ii)=qwolynes(ifrag(1,ii,iset),ifrag(2,ii,iset),.true.,&
- idummy,idummy)
- uzap2=uzap2+wfrag(ii,iset)*harmonic(qfrag(ii),&
- qinfrag(ii,iset))
- enddo
- do ii=1,npair
- kstart=ifrag(1,ipair(1,ii,iset),iset)
- kend=ifrag(2,ipair(1,ii,iset),iset)
- lstart=ifrag(1,ipair(2,ii,iset),iset)
- lend=ifrag(2,ipair(2,ii,iset),iset)
- qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend)
- uzap2=uzap2+wpair(ii,iset)*harmonic(qpair(ii),&
- qinpair(ii,iset))
- enddo
- dc(j,i+nres)=cdummy(j,i)
- call chainbuild_cart
- uzap1=0.0d0
- do ii=1,nfrag
- qfrag(ii)=qwolynes(ifrag(1,ii,iset),&
- ifrag(2,ii,iset),.true.,idummy,idummy)
- uzap1=uzap1+wfrag(ii,iset)*harmonic(qfrag(ii),&
- qinfrag(ii,iset))
- enddo
- do ii=1,npair
- kstart=ifrag(1,ipair(1,ii,iset),iset)
- kend=ifrag(2,ipair(1,ii,iset),iset)
- lstart=ifrag(1,ipair(2,ii,iset),iset)
- lend=ifrag(2,ipair(2,ii,iset),iset)
- qpair(ii)=qwolynes(kstart,kend,.false.,lstart,lend)
- uzap1=uzap1+wpair(ii,iset)*harmonic(qpair(ii),&
- qinpair(ii,iset))
- enddo
- duxcartan(j,i)=(uzap2-uzap1)/(delta)
- enddo
- enddo
- write(iout,*) "Numerical dUconst/ddc backbone "
- do ii=0,nres
- write(iout,'(i5,3e15.5)') ii,(dUcartan(j,ii),j=1,3)
- enddo
-! write(iout,*) "Numerical dUconst/ddx side-chain "
-! do ii=1,nres
-! write(iout,'(i5,3e15.5)') ii,(dUxcartan(j,ii),j=1,3)
-! enddo
- return
- end subroutine dEconstrQ_num
-!-----------------------------------------------------------------------------
-! ssMD.F
-!-----------------------------------------------------------------------------
- subroutine check_energies
-
-! use random, only: ran_number
-
-! implicit none
-! Includes
-! include 'DIMENSIONS'
-! include 'COMMON.CHAIN'
-! include 'COMMON.VAR'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.LOCAL'
-! include 'COMMON.GEO'
-
-! External functions
-!EL double precision ran_number
-!EL external ran_number
-
-! Local variables
- integer :: i,j,k,l,lmax,p,pmax
- real(kind=8) :: rmin,rmax
- real(kind=8) :: eij
-
- real(kind=8) :: d
- real(kind=8) :: wi,rij,tj,pj
-! return
-
- i=5
- j=14
-
- d=dsc(1)
- rmin=2.0D0
- rmax=12.0D0
-
- lmax=10000
- pmax=1
-
- do k=1,3
- c(k,i)=0.0D0
- c(k,j)=0.0D0
- c(k,nres+i)=0.0D0
- c(k,nres+j)=0.0D0
- enddo
-
- do l=1,lmax
-
-!t wi=ran_number(0.0D0,pi)
-! wi=ran_number(0.0D0,pi/6.0D0)
-! wi=0.0D0
-!t tj=ran_number(0.0D0,pi)
-!t pj=ran_number(0.0D0,pi)
-! pj=ran_number(0.0D0,pi/6.0D0)
-! pj=0.0D0
-
- do p=1,pmax
-!t rij=ran_number(rmin,rmax)
-
- c(1,j)=d*sin(pj)*cos(tj)
- c(2,j)=d*sin(pj)*sin(tj)
- c(3,j)=d*cos(pj)
-
- c(3,nres+i)=-rij
-
- c(1,i)=d*sin(wi)
- c(3,i)=-rij-d*cos(wi)
-
- do k=1,3
- dc(k,nres+i)=c(k,nres+i)-c(k,i)
- dc_norm(k,nres+i)=dc(k,nres+i)/d
- dc(k,nres+j)=c(k,nres+j)-c(k,j)
- dc_norm(k,nres+j)=dc(k,nres+j)/d
- enddo
-
- call dyn_ssbond_ene(i,j,eij)
- enddo
- enddo
- call exit(1)
- return
- end subroutine check_energies
-!-----------------------------------------------------------------------------
- subroutine dyn_ssbond_ene(resi,resj,eij)
-! implicit none
-! Includes
- use calc_data
- use comm_sschecks
-! include 'DIMENSIONS'
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.CHAIN'
-! include 'COMMON.DERIV'
-! include 'COMMON.LOCAL'
-! include 'COMMON.INTERACT'
-! include 'COMMON.VAR'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.CALC'
-#ifndef CLUST
-#ifndef WHAM
- use MD_data
-! include 'COMMON.MD'
-! use MD, only: totT,t_bath
-#endif
-#endif
-! External functions
-!EL double precision h_base
-!EL external h_base
-
-! Input arguments
- integer :: resi,resj
-
-! Output arguments
- real(kind=8) :: eij
-
-! Local variables
- logical :: havebond
- integer itypi,itypj
- real(kind=8) :: rrij,ssd,deltat1,deltat2,deltat12,cosphi
- real(kind=8) :: sig0ij,ljd,sig,fac,e1,e2
- real(kind=8),dimension(3) :: dcosom1,dcosom2
- real(kind=8) :: ed
- real(kind=8) :: pom1,pom2
- real(kind=8) :: ljA,ljB,ljXs
- real(kind=8),dimension(1:3) :: d_ljB
- real(kind=8) :: ssA,ssB,ssC,ssXs
- real(kind=8) :: ssxm,ljxm,ssm,ljm
- real(kind=8),dimension(1:3) :: d_ssxm,d_ljxm,d_ssm,d_ljm
- real(kind=8) :: f1,f2,h1,h2,hd1,hd2
- real(kind=8) :: omega,delta_inv,deltasq_inv,fac1,fac2
-!-------FIRST METHOD
- real(kind=8) :: xm
- real(kind=8),dimension(1:3) :: d_xm
-!-------END FIRST METHOD
-!-------SECOND METHOD
-!$$$ double precision ss,d_ss(0:3),ljf,d_ljf(0:3)
-!-------END SECOND METHOD
-
-!-------TESTING CODE
-!el logical :: checkstop,transgrad
-!el common /sschecks/ checkstop,transgrad
-
- integer :: icheck,nicheck,jcheck,njcheck
- real(kind=8),dimension(-1:1) :: echeck
- real(kind=8) :: deps,ssx0,ljx0
-!-------END TESTING CODE
-
- eij=0.0d0
- i=resi
- j=resj
-
-!el allocate(dyn_ssbond_ij(iatsc_s:iatsc_e,nres))
-!el allocate(dyn_ssbond_ij(0:nres+4,nres))
-
- itypi=itype(i)
- dxi=dc_norm(1,nres+i)
- dyi=dc_norm(2,nres+i)
- dzi=dc_norm(3,nres+i)
- dsci_inv=vbld_inv(i+nres)
-
- itypj=itype(j)
- xj=c(1,nres+j)-c(1,nres+i)
- yj=c(2,nres+j)-c(2,nres+i)
- zj=c(3,nres+j)-c(3,nres+i)
- dxj=dc_norm(1,nres+j)
- dyj=dc_norm(2,nres+j)
- dzj=dc_norm(3,nres+j)
- dscj_inv=vbld_inv(j+nres)
-
- chi1=chi(itypi,itypj)
- chi2=chi(itypj,itypi)
- chi12=chi1*chi2
- chip1=chip(itypi)
- chip2=chip(itypj)
- chip12=chip1*chip2
- alf1=alp(itypi)
- alf2=alp(itypj)
- alf12=0.5D0*(alf1+alf2)
-
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij) ! sc_angular needs rij to really be the inverse
-! The following are set in sc_angular
-! erij(1)=xj*rij
-! erij(2)=yj*rij
-! erij(3)=zj*rij
-! om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
-! om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
-! om12=dxi*dxj+dyi*dyj+dzi*dzj
- call sc_angular
- rij=1.0D0/rij ! Reset this so it makes sense
-
- sig0ij=sigma(itypi,itypj)
- sig=sig0ij*dsqrt(1.0D0/sigsq)
-
- ljXs=sig-sig0ij
- ljA=eps1*eps2rt**2*eps3rt**2
- ljB=ljA*bb(itypi,itypj)
- ljA=ljA*aa(itypi,itypj)
- ljxm=ljXs+(-2.0D0*aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-
- ssXs=d0cm
- deltat1=1.0d0-om1
- deltat2=1.0d0+om2
- deltat12=om2-om1+2.0d0
- cosphi=om12-om1*om2
- ssA=akcm
- ssB=akct*deltat12
- ssC=ss_depth &
- +akth*(deltat1*deltat1+deltat2*deltat2) &
- +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
- ssxm=ssXs-0.5D0*ssB/ssA
-
-!-------TESTING CODE
-!$$$c Some extra output
-!$$$ ssm=ssC-0.25D0*ssB*ssB/ssA
-!$$$ ljm=-0.25D0*ljB*bb(itypi,itypj)/aa(itypi,itypj)
-!$$$ ssx0=ssB*ssB-4.0d0*ssA*ssC
-!$$$ if (ssx0.gt.0.0d0) then
-!$$$ ssx0=ssXs+0.5d0*(-ssB+sqrt(ssx0))/ssA
-!$$$ else
-!$$$ ssx0=ssxm
-!$$$ endif
-!$$$ ljx0=ljXs+(-aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-!$$$ write(iout,'(a,4f8.2,2f15.2,3f6.2)')"SSENERGIES ",
-!$$$ & ssxm,ljxm,ssx0,ljx0,ssm,ljm,om1,om2,om12
-!$$$ return
-!-------END TESTING CODE
-
-!-------TESTING CODE
-! Stop and plot energy and derivative as a function of distance
- if (checkstop) then
- ssm=ssC-0.25D0*ssB*ssB/ssA
- ljm=-0.25D0*ljB*bb(itypi,itypj)/aa(itypi,itypj)
- if (ssm.lt.ljm .and. &
- dabs(rij-0.5d0*(ssxm+ljxm)).lt.0.35d0*(ljxm-ssxm)) then
- nicheck=1000
- njcheck=1
- deps=0.5d-7
- else
- checkstop=.false.
- endif
- endif
- if (.not.checkstop) then
- nicheck=0
- njcheck=-1
- endif
-
- do icheck=0,nicheck
- do jcheck=-1,njcheck
- if (checkstop) rij=(ssxm-1.0d0)+ &
- ((ljxm-ssxm+2.0d0)*icheck)/nicheck+jcheck*deps
-!-------END TESTING CODE
-
- if (rij.gt.ljxm) then
- havebond=.false.
- ljd=rij-ljXs
- fac=(1.0D0/ljd)**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
- eij=eps1*eps2rt*eps3rt*(e1+e2)
- eps2der=eij*eps3rt
- eps3der=eij*eps2rt
- eij=eij*eps2rt*eps3rt
-
- sigder=-sig/sigsq
- e1=e1*eps1*eps2rt**2*eps3rt**2
- ed=-expon*(e1+eij)/ljd
- sigder=ed*sigder
- eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
- eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
- eom12=eij*eps1_om12+eps2der*eps2rt_om12 &
- -2.0D0*alf12*eps3der+sigder*sigsq_om12
- else if (rij.lt.ssxm) then
- havebond=.true.
- ssd=rij-ssXs
- eij=ssA*ssd*ssd+ssB*ssd+ssC
-
- ed=2*akcm*ssd+akct*deltat12
- pom1=akct*ssd
- pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
- eom1=-2*akth*deltat1-pom1-om2*pom2
- eom2= 2*akth*deltat2+pom1-om1*pom2
- eom12=pom2
- else
- omega=v1ss+2.0d0*v2ss*cosphi+3.0d0*v3ss*cosphi*cosphi
-
- d_ssxm(1)=0.5D0*akct/ssA
- d_ssxm(2)=-d_ssxm(1)
- d_ssxm(3)=0.0D0
-
- d_ljxm(1)=sig0ij/sqrt(sigsq**3)
- d_ljxm(2)=d_ljxm(1)*sigsq_om2
- d_ljxm(3)=d_ljxm(1)*sigsq_om12
- d_ljxm(1)=d_ljxm(1)*sigsq_om1
-
-!-------FIRST METHOD, DISCONTINUOUS SECOND DERIVATIVE
- xm=0.5d0*(ssxm+ljxm)
- do k=1,3
- d_xm(k)=0.5d0*(d_ssxm(k)+d_ljxm(k))
- enddo
- if (rij.lt.xm) then
- havebond=.true.
- ssm=ssC-0.25D0*ssB*ssB/ssA
- d_ssm(1)=0.5D0*akct*ssB/ssA
- d_ssm(2)=2.0D0*akth*deltat2-om1*omega-d_ssm(1)
- d_ssm(1)=-2.0D0*akth*deltat1-om2*omega+d_ssm(1)
- d_ssm(3)=omega
- f1=(rij-xm)/(ssxm-xm)
- f2=(rij-ssxm)/(xm-ssxm)
- h1=h_base(f1,hd1)
- h2=h_base(f2,hd2)
- eij=ssm*h1+Ht*h2
- delta_inv=1.0d0/(xm-ssxm)
- deltasq_inv=delta_inv*delta_inv
- fac=ssm*hd1-Ht*hd2
- fac1=deltasq_inv*fac*(xm-rij)
- fac2=deltasq_inv*fac*(rij-ssxm)
- ed=delta_inv*(Ht*hd2-ssm*hd1)
- eom1=fac1*d_ssxm(1)+fac2*d_xm(1)+h1*d_ssm(1)
- eom2=fac1*d_ssxm(2)+fac2*d_xm(2)+h1*d_ssm(2)
- eom12=fac1*d_ssxm(3)+fac2*d_xm(3)+h1*d_ssm(3)
- else
- havebond=.false.
- ljm=-0.25D0*ljB*bb(itypi,itypj)/aa(itypi,itypj)
- d_ljm(1)=-0.5D0*bb(itypi,itypj)/aa(itypi,itypj)*ljB
- d_ljm(2)=d_ljm(1)*(0.5D0*eps2rt_om2/eps2rt+alf2/eps3rt)
- d_ljm(3)=d_ljm(1)*(0.5D0*eps1_om12+0.5D0*eps2rt_om12/eps2rt- &
- alf12/eps3rt)
- d_ljm(1)=d_ljm(1)*(0.5D0*eps2rt_om1/eps2rt-alf1/eps3rt)
- f1=(rij-ljxm)/(xm-ljxm)
- f2=(rij-xm)/(ljxm-xm)
- h1=h_base(f1,hd1)
- h2=h_base(f2,hd2)
- eij=Ht*h1+ljm*h2
- delta_inv=1.0d0/(ljxm-xm)
- deltasq_inv=delta_inv*delta_inv
- fac=Ht*hd1-ljm*hd2
- fac1=deltasq_inv*fac*(ljxm-rij)
- fac2=deltasq_inv*fac*(rij-xm)
- ed=delta_inv*(ljm*hd2-Ht*hd1)
- eom1=fac1*d_xm(1)+fac2*d_ljxm(1)+h2*d_ljm(1)
- eom2=fac1*d_xm(2)+fac2*d_ljxm(2)+h2*d_ljm(2)
- eom12=fac1*d_xm(3)+fac2*d_ljxm(3)+h2*d_ljm(3)
- endif
-!-------END FIRST METHOD, DISCONTINUOUS SECOND DERIVATIVE
-
-!-------SECOND METHOD, CONTINUOUS SECOND DERIVATIVE
-!$$$ ssd=rij-ssXs
-!$$$ ljd=rij-ljXs
-!$$$ fac1=rij-ljxm
-!$$$ fac2=rij-ssxm
-!$$$
-!$$$ d_ljB(1)=ljB*(eps2rt_om1/eps2rt-2.0d0*alf1/eps3rt)
-!$$$ d_ljB(2)=ljB*(eps2rt_om2/eps2rt+2.0d0*alf2/eps3rt)
-!$$$ d_ljB(3)=ljB*(eps1_om12+eps2rt_om12/eps2rt-2.0d0*alf12/eps3rt)
-!$$$
-!$$$ ssm=ssC-0.25D0*ssB*ssB/ssA
-!$$$ d_ssm(1)=0.5D0*akct*ssB/ssA
-!$$$ d_ssm(2)=2.0D0*akth*deltat2-om1*omega-d_ssm(1)
-!$$$ d_ssm(1)=-2.0D0*akth*deltat1-om2*omega+d_ssm(1)
-!$$$ d_ssm(3)=omega
-!$$$
-!$$$ ljm=-0.25D0*bb(itypi,itypj)/aa(itypi,itypj)
-!$$$ do k=1,3
-!$$$ d_ljm(k)=ljm*d_ljB(k)
-!$$$ enddo
-!$$$ ljm=ljm*ljB
-!$$$
-!$$$ ss=ssA*ssd*ssd+ssB*ssd+ssC
-!$$$ d_ss(0)=2.0d0*ssA*ssd+ssB
-!$$$ d_ss(2)=akct*ssd
-!$$$ d_ss(1)=-d_ss(2)-2.0d0*akth*deltat1-om2*omega
-!$$$ d_ss(2)=d_ss(2)+2.0d0*akth*deltat2-om1*omega
-!$$$ d_ss(3)=omega
-!$$$
-!$$$ ljf=bb(itypi,itypj)/aa(itypi,itypj)
-!$$$ ljf=9.0d0*ljf*(-0.5d0*ljf)**(1.0d0/3.0d0)
-!$$$ d_ljf(0)=ljf*2.0d0*ljB*fac1
-!$$$ do k=1,3
-!$$$ d_ljf(k)=d_ljm(k)+ljf*(d_ljB(k)*fac1*fac1-
-!$$$ & 2.0d0*ljB*fac1*d_ljxm(k))
-!$$$ enddo
-!$$$ ljf=ljm+ljf*ljB*fac1*fac1
-!$$$
-!$$$ f1=(rij-ljxm)/(ssxm-ljxm)
-!$$$ f2=(rij-ssxm)/(ljxm-ssxm)
-!$$$ h1=h_base(f1,hd1)
-!$$$ h2=h_base(f2,hd2)
-!$$$ eij=ss*h1+ljf*h2
-!$$$ delta_inv=1.0d0/(ljxm-ssxm)
-!$$$ deltasq_inv=delta_inv*delta_inv
-!$$$ fac=ljf*hd2-ss*hd1
-!$$$ ed=d_ss(0)*h1+d_ljf(0)*h2+delta_inv*fac
-!$$$ eom1=d_ss(1)*h1+d_ljf(1)*h2+deltasq_inv*fac*
-!$$$ & (fac1*d_ssxm(1)-fac2*(d_ljxm(1)))
-!$$$ eom2=d_ss(2)*h1+d_ljf(2)*h2+deltasq_inv*fac*
-!$$$ & (fac1*d_ssxm(2)-fac2*(d_ljxm(2)))
-!$$$ eom12=d_ss(3)*h1+d_ljf(3)*h2+deltasq_inv*fac*
-!$$$ & (fac1*d_ssxm(3)-fac2*(d_ljxm(3)))
-!$$$
-!$$$ havebond=.false.
-!$$$ if (ed.gt.0.0d0) havebond=.true.
-!-------END SECOND METHOD, CONTINUOUS SECOND DERIVATIVE
-
- endif
-
- if (havebond) then
-!#ifndef CLUST
-!#ifndef WHAM
-! if (dyn_ssbond_ij(i,j).eq.1.0d300) then
-! write(iout,'(a15,f12.2,f8.1,2i5)')
-! & "SSBOND_E_FORM",totT,t_bath,i,j
-! endif
-!#endif
-!#endif
- dyn_ssbond_ij(i,j)=eij
- else if (.not.havebond .and. dyn_ssbond_ij(i,j).lt.1.0d300) then
- dyn_ssbond_ij(i,j)=1.0d300
-!#ifndef CLUST
-!#ifndef WHAM
-! write(iout,'(a15,f12.2,f8.1,2i5)')
-! & "SSBOND_E_BREAK",totT,t_bath,i,j
-!#endif
-!#endif
- endif
-
-!-------TESTING CODE
-!el if (checkstop) then
- if (jcheck.eq.0) write(iout,'(a,3f15.8,$)') &
- "CHECKSTOP",rij,eij,ed
- echeck(jcheck)=eij
-!el endif
- enddo
- if (checkstop) then
- write(iout,'(f15.8)')(echeck(1)-echeck(-1))*0.5d0/deps
- endif
- enddo
- if (checkstop) then
- transgrad=.true.
- checkstop=.false.
- endif
-!-------END TESTING CODE
-
- do k=1,3
- dcosom1(k)=(dc_norm(k,nres+i)-om1*erij(k))/rij
- dcosom2(k)=(dc_norm(k,nres+j)-om2*erij(k))/rij
- enddo
- do k=1,3
- gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
- enddo
- do k=1,3
- gvdwx(k,i)=gvdwx(k,i)-gg(k) &
- +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i)) &
- +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
- gvdwx(k,j)=gvdwx(k,j)+gg(k) &
- +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j)) &
- +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
- enddo
-!grad do k=i,j-1
-!grad do l=1,3
-!grad gvdwc(l,k)=gvdwc(l,k)+gg(l)
-!grad enddo
-!grad enddo
-
- do l=1,3
- gvdwc(l,i)=gvdwc(l,i)-gg(l)
- gvdwc(l,j)=gvdwc(l,j)+gg(l)
- enddo
-
- return
- end subroutine dyn_ssbond_ene
-!-----------------------------------------------------------------------------
- real(kind=8) function h_base(x,deriv)
-! A smooth function going 0->1 in range [0,1]
-! It should NOT be called outside range [0,1], it will not work there.
- implicit none
-
-! Input arguments
- real(kind=8) :: x
-
-! Output arguments
- real(kind=8) :: deriv
-
-! Local variables
- real(kind=8) :: xsq
-
-
-! Two parabolas put together. First derivative zero at extrema
-!$$$ if (x.lt.0.5D0) then
-!$$$ h_base=2.0D0*x*x
-!$$$ deriv=4.0D0*x
-!$$$ else
-!$$$ deriv=1.0D0-x
-!$$$ h_base=1.0D0-2.0D0*deriv*deriv
-!$$$ deriv=4.0D0*deriv
-!$$$ endif
-
-! Third degree polynomial. First derivative zero at extrema
- h_base=x*x*(3.0d0-2.0d0*x)
- deriv=6.0d0*x*(1.0d0-x)
-
-! Fifth degree polynomial. First and second derivatives zero at extrema
-!$$$ xsq=x*x
-!$$$ h_base=x*xsq*(6.0d0*xsq-15.0d0*x+10.0d0)
-!$$$ deriv=x-1.0d0
-!$$$ deriv=deriv*deriv
-!$$$ deriv=30.0d0*xsq*deriv
-
- return
- end function h_base
-!-----------------------------------------------------------------------------
- subroutine dyn_set_nss
-! Adjust nss and other relevant variables based on dyn_ssbond_ij
-! implicit none
- use MD_data, only: totT,t_bath
-! Includes
-! include 'DIMENSIONS'
-#ifdef MPI
- include "mpif.h"
-#endif
-! include 'COMMON.SBRIDGE'
-! include 'COMMON.CHAIN'
-! include 'COMMON.IOUNITS'
-! include 'COMMON.SETUP'
-! include 'COMMON.MD'
-! Local variables
- real(kind=8) :: emin
- integer :: i,j,imin,ierr
- integer :: diff,allnss,newnss
- integer,dimension(maxdim) :: allflag,allihpb,alljhpb,& !(maxdim)(maxdim=(maxres-1)*(maxres-2)/2)
- newihpb,newjhpb
- logical :: found
- integer,dimension(0:nfgtasks) :: i_newnss
- integer,dimension(0:nfgtasks) :: displ
- integer,dimension(maxdim) :: g_newihpb,g_newjhpb !(maxdim)(maxdim=(maxres-1)*(maxres-2)/2)
- integer :: g_newnss
-
- allnss=0
- do i=1,nres-1
- do j=i+1,nres
- if (dyn_ssbond_ij(i,j).lt.1.0d300) then
- allnss=allnss+1
- allflag(allnss)=0
- allihpb(allnss)=i
- alljhpb(allnss)=j
- endif
- enddo
- enddo
-
-!mc write(iout,*)"ALLNSS ",allnss,(allihpb(i),alljhpb(i),i=1,allnss)
-
- 1 emin=1.0d300
- do i=1,allnss
- if (allflag(i).eq.0 .and. &
- dyn_ssbond_ij(allihpb(i),alljhpb(i)).lt.emin) then
- emin=dyn_ssbond_ij(allihpb(i),alljhpb(i))
- imin=i
- endif
- enddo
- if (emin.lt.1.0d300) then
- allflag(imin)=1
- do i=1,allnss
- if (allflag(i).eq.0 .and. &
- (allihpb(i).eq.allihpb(imin) .or. &
- alljhpb(i).eq.allihpb(imin) .or. &
- allihpb(i).eq.alljhpb(imin) .or. &
- alljhpb(i).eq.alljhpb(imin))) then
- allflag(i)=-1
- endif
- enddo
- goto 1
- endif
-
-!mc write(iout,*)"ALLNSS ",allnss,(allihpb(i),alljhpb(i),i=1,allnss)
-
- newnss=0
- do i=1,allnss
- if (allflag(i).eq.1) then
- newnss=newnss+1
- newihpb(newnss)=allihpb(i)
- newjhpb(newnss)=alljhpb(i)
- endif
- enddo
-
-#ifdef MPI
- if (nfgtasks.gt.1)then
-
- call MPI_Reduce(newnss,g_newnss,1,&
- MPI_INTEGER,MPI_SUM,king,FG_COMM,IERR)
- call MPI_Gather(newnss,1,MPI_INTEGER,&
- i_newnss,1,MPI_INTEGER,king,FG_COMM,IERR)
- displ(0)=0
- do i=1,nfgtasks-1,1
- displ(i)=i_newnss(i-1)+displ(i-1)
- enddo
- call MPI_Gatherv(newihpb,newnss,MPI_INTEGER,&
- g_newihpb,i_newnss,displ,MPI_INTEGER,&
- king,FG_COMM,IERR)
- call MPI_Gatherv(newjhpb,newnss,MPI_INTEGER,&
- g_newjhpb,i_newnss,displ,MPI_INTEGER,&
- king,FG_COMM,IERR)
- if(fg_rank.eq.0) then
-! print *,'g_newnss',g_newnss
-! print *,'g_newihpb',(g_newihpb(i),i=1,g_newnss)
-! print *,'g_newjhpb',(g_newjhpb(i),i=1,g_newnss)
- newnss=g_newnss
- do i=1,newnss
- newihpb(i)=g_newihpb(i)
- newjhpb(i)=g_newjhpb(i)
- enddo
- endif
- endif
-#endif
-
- diff=newnss-nss
-
-!mc write(iout,*)"NEWNSS ",newnss,(newihpb(i),newjhpb(i),i=1,newnss)
-
- do i=1,nss
- found=.false.
- do j=1,newnss
- if (idssb(i).eq.newihpb(j) .and. &
- jdssb(i).eq.newjhpb(j)) found=.true.
- enddo
-#ifndef CLUST
-#ifndef WHAM
- if (.not.found.and.fg_rank.eq.0) &
- write(iout,'(a15,f12.2,f8.1,2i5)') &
- "SSBOND_BREAK",totT,t_bath,idssb(i),jdssb(i)
-#endif
-#endif
- enddo
-
- do i=1,newnss
- found=.false.
- do j=1,nss
- if (newihpb(i).eq.idssb(j) .and. &
- newjhpb(i).eq.jdssb(j)) found=.true.
- enddo
-#ifndef CLUST
-#ifndef WHAM
- if (.not.found.and.fg_rank.eq.0) &
- write(iout,'(a15,f12.2,f8.1,2i5)') &
- "SSBOND_FORM",totT,t_bath,newihpb(i),newjhpb(i)
-#endif
-#endif
- enddo
-
- nss=newnss
- do i=1,nss
- idssb(i)=newihpb(i)
- jdssb(i)=newjhpb(i)
- enddo
-
- return
- end subroutine dyn_set_nss
-!-----------------------------------------------------------------------------
-#ifdef WHAM
- subroutine read_ssHist
-! implicit none
-! Includes
-! include 'DIMENSIONS'
-! include "DIMENSIONS.FREE"
-! include 'COMMON.FREE'
-! Local variables
- integer :: i,j
- character(len=80) :: controlcard
-
- do i=1,dyn_nssHist
- call card_concat(controlcard,.true.)
- read(controlcard,*) &
- dyn_ssHist(i,0),(dyn_ssHist(i,j),j=1,2*dyn_ssHist(i,0))
- enddo
-
- return
- end subroutine read_ssHist
-#endif
-!-----------------------------------------------------------------------------
- integer function indmat(i,j)
-!el
-! get the position of the jth ijth fragment of the chain coordinate system
-! in the fromto array.
- integer :: i,j
-
- indmat=((2*(nres-2)-i)*(i-1))/2+j-1
- return
- end function indmat
-!-----------------------------------------------------------------------------
- real(kind=8) function sigm(x)
-!el
- real(kind=8) :: x
- sigm=0.25d0*x
- return
- end function sigm
-!-----------------------------------------------------------------------------
-!-----------------------------------------------------------------------------
- subroutine alloc_ener_arrays
-!EL Allocation of arrays used by module energy
-
-!el local variables
- integer :: i,j
-
- if(nres.lt.100) then
- maxconts=nres
- elseif(nres.lt.200) then
- maxconts=0.8*nres ! Max. number of contacts per residue
- else
- maxconts=0.6*nres ! (maxconts=maxres/4)
- endif
- maxcont=12*nres ! Max. number of SC contacts
- maxvar=6*nres ! Max. number of variables
-!el maxdim=(nres-1)*(nres-2)/2 ! Max. number of derivatives of virtual-bond
- maxdim=nres*(nres-2)/2 ! Max. number of derivatives of virtual-bond
-!----------------------
-! arrays in subroutine init_int_table
-!el#ifdef MPI
-!el allocate(itask_cont_from(0:nfgtasks-1)) !(0:max_fg_procs-1)
-!el allocate(itask_cont_to(0:nfgtasks-1)) !(0:max_fg_procs-1)
-!el#endif
- allocate(nint_gr(nres))
- allocate(nscp_gr(nres))
- allocate(ielstart(nres))
- allocate(ielend(nres))
-!(maxres)
- allocate(istart(nres,maxint_gr))
- allocate(iend(nres,maxint_gr))
-!(maxres,maxint_gr)
- allocate(iscpstart(nres,maxint_gr))
- allocate(iscpend(nres,maxint_gr))
-!(maxres,maxint_gr)
- allocate(ielstart_vdw(nres))
- allocate(ielend_vdw(nres))
-!(maxres)
-
- allocate(lentyp(0:nfgtasks-1))
-!(0:maxprocs-1)
-!----------------------
-! commom.contacts
-! common /contacts/
- if(.not.allocated(icont_ref)) allocate(icont_ref(2,maxcont))
- allocate(icont(2,maxcont))
-!(2,maxcont)
-! common /contacts1/
- allocate(num_cont(0:nres+4))
-!(maxres)
- allocate(jcont(maxconts,nres))
-!(maxconts,maxres)
- allocate(facont(maxconts,nres))
-!(maxconts,maxres)
- allocate(gacont(3,maxconts,nres))
-!(3,maxconts,maxres)
-! common /contacts_hb/
- allocate(gacontp_hb1(3,maxconts,nres))
- allocate(gacontp_hb2(3,maxconts,nres))
- allocate(gacontp_hb3(3,maxconts,nres))
- allocate(gacontm_hb1(3,maxconts,nres))
- allocate(gacontm_hb2(3,maxconts,nres))
- allocate(gacontm_hb3(3,maxconts,nres))
- allocate(gacont_hbr(3,maxconts,nres))
- allocate(grij_hb_cont(3,maxconts,nres))
-!(3,maxconts,maxres)
- allocate(facont_hb(maxconts,nres))
- allocate(ees0p(maxconts,nres))
- allocate(ees0m(maxconts,nres))
- allocate(d_cont(maxconts,nres))
-!(maxconts,maxres)
- allocate(num_cont_hb(nres))
-!(maxres)
- allocate(jcont_hb(maxconts,nres))
-!(maxconts,maxres)
-! common /rotat/
- allocate(Ug(2,2,nres))
- allocate(Ugder(2,2,nres))
- allocate(Ug2(2,2,nres))
- allocate(Ug2der(2,2,nres))
-!(2,2,maxres)
- allocate(obrot(2,nres))
- allocate(obrot2(2,nres))
- allocate(obrot_der(2,nres))
- allocate(obrot2_der(2,nres))
-!(2,maxres)
-! common /precomp1/
- allocate(mu(2,nres))
- allocate(muder(2,nres))
- allocate(Ub2(2,nres))
- Ub2(1,:)=0.0d0
- Ub2(2,:)=0.0d0
- allocate(Ub2der(2,nres))
- allocate(Ctobr(2,nres))
- allocate(Ctobrder(2,nres))
- allocate(Dtobr2(2,nres))
- allocate(Dtobr2der(2,nres))
-!(2,maxres)
- allocate(EUg(2,2,nres))
- allocate(EUgder(2,2,nres))
- allocate(CUg(2,2,nres))
- allocate(CUgder(2,2,nres))
- allocate(DUg(2,2,nres))
- allocate(Dugder(2,2,nres))
- allocate(DtUg2(2,2,nres))
- allocate(DtUg2der(2,2,nres))
-!(2,2,maxres)
-! common /precomp2/
- allocate(Ug2Db1t(2,nres))
- allocate(Ug2Db1tder(2,nres))
- allocate(CUgb2(2,nres))
- allocate(CUgb2der(2,nres))
-!(2,maxres)
- allocate(EUgC(2,2,nres))
- allocate(EUgCder(2,2,nres))
- allocate(EUgD(2,2,nres))
- allocate(EUgDder(2,2,nres))
- allocate(DtUg2EUg(2,2,nres))
- allocate(Ug2DtEUg(2,2,nres))
-!(2,2,maxres)
- allocate(Ug2DtEUgder(2,2,2,nres))
- allocate(DtUg2EUgder(2,2,2,nres))
-!(2,2,2,maxres)
-! common /rotat_old/
- allocate(costab(nres))
- allocate(sintab(nres))
- allocate(costab2(nres))
- allocate(sintab2(nres))
-!(maxres)
-! common /dipmat/
- allocate(a_chuj(2,2,maxconts,nres))
-!(2,2,maxconts,maxres)(maxconts=maxres/4)
- allocate(a_chuj_der(2,2,3,5,maxconts,nres))
-!(2,2,3,5,maxconts,maxres)(maxconts=maxres/4)
-! common /contdistrib/
- allocate(ncont_sent(nres))
- allocate(ncont_recv(nres))
-
- allocate(iat_sent(nres))
-!(maxres)
- allocate(iint_sent(4,nres,nres))
- allocate(iint_sent_local(4,nres,nres))
-!(4,maxres,maxres)
- allocate(iturn3_sent(4,0:nres+4))
- allocate(iturn4_sent(4,0:nres+4))
- allocate(iturn3_sent_local(4,nres))
- allocate(iturn4_sent_local(4,nres))
-!(4,maxres)
- allocate(itask_cont_from(0:nfgtasks-1))
- allocate(itask_cont_to(0:nfgtasks-1))
-!(0:max_fg_procs-1)
-
-
-
-!----------------------
-! commom.deriv;
-! common /derivat/
- allocate(dcdv(6,maxdim))
- allocate(dxdv(6,maxdim))
-!(6,maxdim)
- allocate(dxds(6,nres))
-!(6,maxres)
- allocate(gradx(3,nres,0:2))
- allocate(gradc(3,nres,0:2))
-!(3,maxres,2)
- allocate(gvdwx(3,nres))
- allocate(gvdwc(3,nres))
- allocate(gelc(3,nres))
- allocate(gelc_long(3,nres))
- allocate(gvdwpp(3,nres))
- allocate(gvdwc_scpp(3,nres))
- allocate(gradx_scp(3,nres))
- allocate(gvdwc_scp(3,nres))
- allocate(ghpbx(3,nres))
- allocate(ghpbc(3,nres))
- allocate(gradcorr(3,nres))
- allocate(gradcorr_long(3,nres))
- allocate(gradcorr5_long(3,nres))
- allocate(gradcorr6_long(3,nres))
- allocate(gcorr6_turn_long(3,nres))
- allocate(gradxorr(3,nres))
- allocate(gradcorr5(3,nres))
- allocate(gradcorr6(3,nres))
-!(3,maxres)
- allocate(gloc(0:maxvar,0:2))
- allocate(gloc_x(0:maxvar,2))
-!(maxvar,2)
- allocate(gel_loc(3,nres))
- allocate(gel_loc_long(3,nres))
- allocate(gcorr3_turn(3,nres))
- allocate(gcorr4_turn(3,nres))
- allocate(gcorr6_turn(3,nres))
- allocate(gradb(3,nres))
- allocate(gradbx(3,nres))
-!(3,maxres)
- allocate(gel_loc_loc(maxvar))
- allocate(gel_loc_turn3(maxvar))
- allocate(gel_loc_turn4(maxvar))
- allocate(gel_loc_turn6(maxvar))
- allocate(gcorr_loc(maxvar))
- allocate(g_corr5_loc(maxvar))
- allocate(g_corr6_loc(maxvar))
-!(maxvar)
- allocate(gsccorc(3,nres))
- allocate(gsccorx(3,nres))
-!(3,maxres)
- allocate(gsccor_loc(nres))
-!(maxres)
- allocate(dtheta(3,2,nres))
-!(3,2,maxres)
- allocate(gscloc(3,nres))
- allocate(gsclocx(3,nres))
-!(3,maxres)
- allocate(dphi(3,3,nres))
- allocate(dalpha(3,3,nres))
- allocate(domega(3,3,nres))
-!(3,3,maxres)
-! common /deriv_scloc/
- allocate(dXX_C1tab(3,nres))
- allocate(dYY_C1tab(3,nres))
- allocate(dZZ_C1tab(3,nres))
- allocate(dXX_Ctab(3,nres))
- allocate(dYY_Ctab(3,nres))
- allocate(dZZ_Ctab(3,nres))
- allocate(dXX_XYZtab(3,nres))
- allocate(dYY_XYZtab(3,nres))
- allocate(dZZ_XYZtab(3,nres))
-!(3,maxres)
-! common /mpgrad/
- allocate(jgrad_start(nres))
- allocate(jgrad_end(nres))
-!(maxres)
-!----------------------
-
-! common /indices/
- allocate(ibond_displ(0:nfgtasks-1))
- allocate(ibond_count(0:nfgtasks-1))
- allocate(ithet_displ(0:nfgtasks-1))
- allocate(ithet_count(0:nfgtasks-1))
- allocate(iphi_displ(0:nfgtasks-1))
- allocate(iphi_count(0:nfgtasks-1))
- allocate(iphi1_displ(0:nfgtasks-1))
- allocate(iphi1_count(0:nfgtasks-1))
- allocate(ivec_displ(0:nfgtasks-1))
- allocate(ivec_count(0:nfgtasks-1))
- allocate(iset_displ(0:nfgtasks-1))
- allocate(iset_count(0:nfgtasks-1))
- allocate(iint_count(0:nfgtasks-1))
- allocate(iint_displ(0:nfgtasks-1))
-!(0:max_fg_procs-1)
-!----------------------
-! common.MD
-! common /mdgrad/
- allocate(gcart(3,0:nres))
- allocate(gxcart(3,0:nres))
-!(3,0:MAXRES)
- allocate(gradcag(3,nres))
- allocate(gradxag(3,nres))
-!(3,MAXRES)
-! common /back_constr/
-!el in energy:Econstr_back allocate((:),allocatable :: utheta,ugamma,uscdiff !(maxfrag_back)
- allocate(dutheta(nres))
- allocate(dugamma(nres))
-!(maxres)
- allocate(duscdiff(3,nres))
- allocate(duscdiffx(3,nres))
-!(3,maxres)
-!el i io:read_fragments
-! allocate((:,:,:),allocatable :: wfrag_back !(3,maxfrag_back,maxprocs/20)
-! allocate((:,:,:),allocatable :: ifrag_back !(3,maxfrag_back,maxprocs/20)
-! common /qmeas/
-! allocate(qinfrag(50,nprocs/20),wfrag(50,nprocs/20)) !(50,maxprocs/20)
-! allocate(qinpair(100,nprocs/20),wpair(100,nprocs/20)) !(100,maxprocs/20)
- allocate(mset(0:nprocs)) !(maxprocs/20)
- mset(:)=0
-! allocate(ifrag(2,50,nprocs/20)) !(2,50,maxprocs/20)
-! allocate(ipair(2,100,nprocs/20)) !(2,100,maxprocs/20)
- allocate(dUdconst(3,0:nres))
- allocate(dUdxconst(3,0:nres))
- allocate(dqwol(3,0:nres))
- allocate(dxqwol(3,0:nres))
-!(3,0:MAXRES)
-!----------------------
-! common.sbridge
-! common /sbridge/ in io_common: read_bridge
-!el allocate((:),allocatable :: iss !(maxss)
-! common /links/ in io_common: read_bridge
-!el real(kind=8),dimension(:),allocatable :: dhpb,forcon,dhpb1 !(maxdim) !el dhpb1 !!! nie używane
-!el integer,dimension(:),allocatable :: ihpb,jhpb,ibecarb !(maxdim) !el ibecarb !!! nie używane
-! common /dyn_ssbond/
-! and side-chain vectors in theta or phi.
- allocate(dyn_ssbond_ij(0:nres+4,0:nres+4))
-!(maxres,maxres)
-! do i=1,nres
-! do j=i+1,nres
- dyn_ssbond_ij(:,:)=1.0d300
-! enddo
-! enddo
-
- if (nss.gt.0) then
- allocate(idssb(nss),jdssb(nss))
-!(maxdim)
- endif
- allocate(dyn_ss_mask(nres))
-!(maxres)
- dyn_ss_mask(:)=.false.
-!----------------------
-! common.sccor
-! Parameters of the SCCOR term
-! common/sccor/
-!el in io_conf: parmread
-! allocate(v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp))
-! allocate(v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp)) !(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp)
-! allocate(v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp)) !(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp)
-! allocate(isccortyp(-ntyp:ntyp)) !(-ntyp:ntyp)
-! allocate(nterm_sccor(-ntyp:ntyp,-ntyp:ntyp))
-! allocate(nlor_sccor(-ntyp:ntyp,-ntyp:ntyp)) !(-ntyp:ntyp,-ntyp:ntyp)
-! allocate(vlor1sccor(maxterm_sccor,20,20))
-! allocate(vlor2sccor(maxterm_sccor,20,20))
-! allocate(vlor3sccor(maxterm_sccor,20,20)) !(maxterm_sccor,20,20)
-!----------------
- allocate(gloc_sc(3,0:2*nres,0:10))
-!(3,0:maxres2,10)maxres2=2*maxres
- allocate(dcostau(3,3,3,2*nres))
- allocate(dsintau(3,3,3,2*nres))
- allocate(dtauangle(3,3,3,2*nres))
- allocate(dcosomicron(3,3,3,2*nres))
- allocate(domicron(3,3,3,2*nres))
-!(3,3,3,maxres2)maxres2=2*maxres
-!----------------------
-! common.var
-! common /restr/
- allocate(varall(maxvar))
-!(maxvar)(maxvar=6*maxres)
- allocate(mask_theta(nres))
- allocate(mask_phi(nres))
- allocate(mask_side(nres))
-!(maxres)
-!----------------------
-! common.vectors
-! common /vectors/
- allocate(uy(3,nres))
- allocate(uz(3,nres))
-!(3,maxres)
- allocate(uygrad(3,3,2,nres))
- allocate(uzgrad(3,3,2,nres))
-!(3,3,2,maxres)
-
- return
- end subroutine alloc_ener_arrays
-!-----------------------------------------------------------------------------
-!-----------------------------------------------------------------------------
- end module energy
projects / unres4.git / blobdiff