+++ /dev/null
- subroutine etotal(energia)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-cMS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-#ifdef MPI
- include "mpif.h"
- double precision weights_(n_ene)
-#endif
- include 'COMMON.SETUP'
- include 'COMMON.IOUNITS'
- double precision energia(0:n_ene)
- 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'
-#ifdef MPI
-c print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
-c & " nfgtasks",nfgtasks
- if (nfgtasks.gt.1) then
- time00=MPI_Wtime()
-C 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)
-c print *,"Processor",myrank," BROADCAST iorder"
-C FG master sets up the WEIGHTS_ array which will be broadcast to the
-C 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
- weights_(22)=wsct
-C FG Master broadcasts the WEIGHTS_ array
- call MPI_Bcast(weights_(1),n_ene,
- & MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
- else
-C 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)
- wsct=weights(22)
- endif
- time_Bcast=time_Bcast+MPI_Wtime()-time00
- time_Bcastw=time_Bcastw+MPI_Wtime()-time00
-c call chainbuild_cart
- endif
-c print *,'Processor',myrank,' calling etotal ipot=',ipot
-c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
-#else
-c if (modecalc.eq.12.or.modecalc.eq.14) then
-c call int_from_cart1(.false.)
-c endif
-#endif
-#ifdef TIMING
- time00=MPI_Wtime()
-#endif
-C
-C Compute the side-chain and electrostatic interaction energy
-C
- goto (101,102,103,104,105,106) ipot
-C Lennard-Jones potential.
- 101 call elj(evdw,evdw_p,evdw_m)
-cd print '(a)','Exit ELJ'
- goto 107
-C Lennard-Jones-Kihara potential (shifted).
- 102 call eljk(evdw,evdw_p,evdw_m)
- goto 107
-C Berne-Pechukas potential (dilated LJ, angular dependence).
- 103 call ebp(evdw,evdw_p,evdw_m)
- goto 107
-C Gay-Berne potential (shifted LJ, angular dependence).
- 104 call egb(evdw,evdw_p,evdw_m)
- goto 107
-C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
- 105 call egbv(evdw,evdw_p,evdw_m)
- goto 107
-C Soft-sphere potential
- 106 call e_softsphere(evdw)
-C
-C Calculate electrostatic (H-bonding) energy of the main chain.
-C
- 107 continue
-
-C JUYONG for dfa test!
- if (wdfa_dist.gt.0) call edfad(edfadis)
-c print*, 'edfad is finished!', edfadis
- if (wdfa_tor.gt.0) call edfat(edfator)
-c print*, 'edfat is finished!', edfator
- if (wdfa_nei.gt.0) call edfan(edfanei)
-c print*, 'edfan is finished!', edfanei
- if (wdfa_beta.gt.0) call edfab(edfabet)
-c print*, 'edfab is finished!', edfabet
-C stop
-C JUYONG
-
-c 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
-c 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)
- else
- ees=0.0d0
- evdw1=0.0d0
- eel_loc=0.0d0
- eello_turn3=0.0d0
- eello_turn4=0.0d0
- endif
- else
-c write (iout,*) "Soft-spheer ELEC potential"
- call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
- & eello_turn4)
- endif
-c print *,"Processor",myrank," computed UELEC"
-C
-C Calculate excluded-volume interaction energy between peptide groups
-C and side chains.
-C
- if (ipot.lt.6) then
- if(wscp.gt.0d0) then
- call escp(evdw2,evdw2_14)
- else
- evdw2=0
- evdw2_14=0
- endif
- else
-c write (iout,*) "Soft-sphere SCP potential"
- call escp_soft_sphere(evdw2,evdw2_14)
- endif
-c
-c Calculate the bond-stretching energy
-c
- call ebond(estr)
-C
-C Calculate the disulfide-bridge and other energy and the contributions
-C from other distance constraints.
-cd print *,'Calling EHPB'
- call edis(ehpb)
-cd print *,'EHPB exitted succesfully.'
-C
-C Calculate the virtual-bond-angle energy.
-C
- if (wang.gt.0d0) then
- call ebend(ebe)
- else
- ebe=0
- endif
-c print *,"Processor",myrank," computed UB"
-C
-C Calculate the SC local energy.
-C
- call esc(escloc)
-c print *,"Processor",myrank," computed USC"
-C
-C Calculate the virtual-bond torsional energy.
-C
-cd print *,'nterm=',nterm
- if (wtor.gt.0) then
- call etor(etors,edihcnstr)
- else
- etors=0
- edihcnstr=0
- endif
-c print *,"Processor",myrank," computed Utor"
-C
-C 6/23/01 Calculate double-torsional energy
-C
- if (wtor_d.gt.0) then
- call etor_d(etors_d)
- else
- etors_d=0
- endif
-c print *,"Processor",myrank," computed Utord"
-C
-C 21/5/07 Calculate local sicdechain correlation energy
-C
- if (wsccor.gt.0.0d0) then
- call eback_sc_corr(esccor)
- else
- esccor=0.0d0
- endif
-c print *,"Processor",myrank," computed Usccorr"
-C
-C 12/1/95 Multi-body terms
-C
- 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)
-cd write(2,*)'multibody_eello n_corr=',n_corr,' n_corr1=',n_corr1,
-cd &" 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)
-cd write (iout,*) "multibody_hb ecorr",ecorr
- endif
-c print *,"Processor",myrank," computed Ucorr"
-C
-C If performing constraint dynamics, call the constraint energy
-C after the equilibration time
- if(usampl.and.totT.gt.eq_time) then
-c call EconstrQ
- call Econstr_back
- else
- Uconst=0.0d0
- Uconst_back=0.0d0
- endif
-#ifdef TIMING
- time_enecalc=time_enecalc+MPI_Wtime()-time00
-#endif
-c print *,"Processor",myrank," computed Uconstr"
-#ifdef TIMING
- time00=MPI_Wtime()
-#endif
-c
-C Sum the energies
-C
- 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
- energia(22)=evdw_p
- energia(23)=evdw_m
- energia(24)=edfadis
- energia(25)=edfator
- energia(26)=edfanei
- energia(27)=edfabet
-c print *," Processor",myrank," calls SUM_ENERGY"
- call sum_energy(energia,.true.)
-c print *," Processor",myrank," left SUM_ENERGY"
-#ifdef TIMING
- time_sumene=time_sumene+MPI_Wtime()-time00
-#endif
-
-c print*, 'etot:',energia(0)
-
- return
- end
-c-------------------------------------------------------------------------------
- subroutine sum_energy(energia,reduce)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-cMS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-#ifdef MPI
- include "mpif.h"
-#endif
- include 'COMMON.SETUP'
- include 'COMMON.IOUNITS'
- double precision 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
-#ifdef MPI
- 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
-#ifdef TSCSC
- evdw=energia(22)+wsct*energia(23)
-#else
- evdw=energia(1)
-#endif
-#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)
- edfadis=energia(24)
- edfator=energia(25)
- edfanei=energia(26)
- edfabet=energia(27)
-#ifdef SPLITELE
- etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
- & +wang*ebe+wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+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
- & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
- & +wdfa_beta*edfabet
-#else
- etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
- & +wang*ebe+wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+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
- & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
- & +wdfa_beta*edfabet
-
-#endif
- energia(0)=etot
-c 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
- return
- end
-c-------------------------------------------------------------------------------
- subroutine sum_gradient
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-cMS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-#ifdef MPI
- include 'mpif.h'
- double precision gradbufc(3,maxres),gradbufx(3,maxres),
- & glocbuf(4*maxres),gradbufc_sum(3,maxres)
-#else
- double precision gradbufc(3,maxres),gradbufx(3,maxres),
- & glocbuf(4*maxres),gradbufc_sum(3,maxres)
-#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.CONTROL'
- include 'COMMON.TIME1'
- include 'COMMON.MAXGRAD'
-#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,3f10.5,5x,3f10.5)')
- & i,(gvdwx(j,i),j=1,3),(gvdwcT(j,i),j=1,3),(gvdwc(j,i),j=1,3),
- & (gvdwcT(j,i),j=1,3)
- enddo
- call flush(iout)
-#endif
-#ifdef MPI
-C 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
-C
-C 9/29/08 AL Transform parts of gradients in site coordinates to the gradient
-C in virtual-bond-vector coordinates
-C
-#ifdef DEBUG
-c write (iout,*) "gel_loc gel_loc_long and gel_loc_loc"
-c do i=1,nres-1
-c write (iout,'(i5,3f10.5,2x,3f10.5,2x,f10.5)')
-c & i,(gel_loc(j,i),j=1,3),(gel_loc_long(j,i),j=1,3),gel_loc_loc(i)
-c enddo
-c write (iout,*) "gel_loc_tur3 gel_loc_turn4"
-c do i=1,nres-1
-c write (iout,'(i5,3f10.5,2x,f10.5)')
-c & i,(gcorr4_turn(j,i),j=1,3),gel_loc_turn4(i)
-c enddo
- write (iout,*) "gradcorr5 gradcorr5_long gradcorr5_loc"
- do i=1,nres
- write (iout,'(i3,3f10.5,5x,3f10.5,5x,f10.5)')
- & i,(gradcorr5(j,i),j=1,3),(gradcorr5_long(j,i),j=1,3),
- & g_corr5_loc(i)
- enddo
- call flush(iout)
-#endif
-#ifdef SPLITELE
-#ifdef TSCSC
- do i=1,nct
- do j=1,3
- gradbufc(j,i)=wsc*gvdwc(j,i)+wsc*wscT*gvdwcT(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)+
- & wdfa_dist*gdfad(j,i)+
- & wdfa_tor*gdfat(j,i)+
- & wdfa_nei*gdfan(j,i)+
- & wdfa_beta*gdfab(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)+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)+
- & wdfa_dist*gdfad(j,i)+
- & wdfa_tor*gdfat(j,i)+
- & wdfa_nei*gdfan(j,i)+
- & wdfa_beta*gdfab(j,i)
-
- enddo
- enddo
-#endif
-#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)+
- & wdfa_dist*gdfad(j,i)+
- & wdfa_tor*gdfat(j,i)+
- & wdfa_nei*gdfan(j,i)+
- & wdfa_beta*gdfab(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
- 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
- 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
- else
-#endif
-#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
- 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
-#ifdef MPI
- endif
-#endif
- do k=1,3
- gradbufc(k,nres)=0.0d0
- enddo
- 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)+
- & wcorr*gcorr_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)
-#endif
-#ifdef TSCSC
- gradx(j,i,icg)=wsc*gvdwx(j,i)+wsc*wscT*gvdwxT(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)
-#else
- 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)
-#endif
- 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)
- & +wsccor*gsccor_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
- 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
-#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
-c
-c Compute the maximum elements of the gradient
-c
- 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
-#ifdef TSCSC
- gvdwc_norm=dsqrt(scalar(gvdwcT(1,i),gvdwcT(1,i)))
- if (gvdwc_norm.gt.gvdwc_max) gvdwc_max=gvdwc_norm
-#endif
- 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
-#ifdef TSCSC
- gvdwx_norm=dsqrt(scalar(gvdwxT(1,i),gvdwxT(1,i)))
- if (gvdwx_norm.gt.gvdwx_max) gvdwx_max=gvdwx_norm
-#endif
- 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
-#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
-#ifdef TIMING
- time_sumgradient=time_sumgradient+MPI_Wtime()-time01
-#endif
- return
- end
-c-------------------------------------------------------------------------------
- subroutine rescale_weights(t_bath)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.IOUNITS'
- include 'COMMON.FFIELD'
- include 'COMMON.SBRIDGE'
- double precision kfac /2.4d0/
- double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
-c facT=temp0/t_bath
-c facT=2*temp0/(t_bath+temp0)
- if (rescale_mode.eq.0) then
- facT=1.0d0
- facT2=1.0d0
- facT3=1.0d0
- facT4=1.0d0
- facT5=1.0d0
- else if (rescale_mode.eq.1) then
- facT=kfac/(kfac-1.0d0+t_bath/temp0)
- facT2=kfac**2/(kfac**2-1.0d0+(t_bath/temp0)**2)
- facT3=kfac**3/(kfac**3-1.0d0+(t_bath/temp0)**3)
- facT4=kfac**4/(kfac**4-1.0d0+(t_bath/temp0)**4)
- facT5=kfac**5/(kfac**5-1.0d0+(t_bath/temp0)**5)
- else if (rescale_mode.eq.2) then
- x=t_bath/temp0
- x2=x*x
- x3=x2*x
- x4=x3*x
- x5=x4*x
- facT=licznik/dlog(dexp(x)+dexp(-x))
- facT2=licznik/dlog(dexp(x2)+dexp(-x2))
- facT3=licznik/dlog(dexp(x3)+dexp(-x3))
- facT4=licznik/dlog(dexp(x4)+dexp(-x4))
- facT5=licznik/dlog(dexp(x5)+dexp(-x5))
- 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
- wcorr=weights(4)*fact3
- wcorr5=weights(5)*fact4
- wcorr6=weights(6)*fact5
- wel_loc=weights(7)*fact2
- wturn3=weights(8)*fact2
- wturn4=weights(9)*fact3
- wturn6=weights(10)*fact5
- wtor=weights(13)*fact
- wtor_d=weights(14)*fact2
- wsccor=weights(21)*fact
-#ifdef TSCSC
-c wsct=t_bath/temp0
- wsct=(320.0+80.0*dtanh((t_bath-320.0)/80.0))/320.0
-#endif
- return
- end
-C------------------------------------------------------------------------
- subroutine enerprint(energia)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.IOUNITS'
- include 'COMMON.FFIELD'
- include 'COMMON.SBRIDGE'
- include 'COMMON.MD_'
- double precision energia(0:n_ene)
- etot=energia(0)
-#ifdef TSCSC
- evdw=energia(22)+wsct*energia(23)
-#else
- evdw=energia(1)
-#endif
- 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)
-C Juyong
- edfadis = energia(24)
- edfator = energia(25)
- edfanei = energia(26)
- edfabet = energia(27)
-C
-#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,edfadis,edfator,edfanei,edfabet,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)'/
- & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/
- & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/
- & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/
- & 'EDFAB= ',1pE16.6,' (DFA Beta 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,wsccro,edihcnstr,
- & ebr*nss,
- & Uconst,edfadis,edfator,edfanei,edfabet,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)'/
- & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/
- & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/
- & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/
- & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/
- & 'ETOT= ',1pE16.6,' (total)')
-#endif
- return
- end
-C-----------------------------------------------------------------------
- subroutine elj(evdw,evdw_p,evdw_m)
-C
-C This subroutine calculates the interaction energy of nonbonded side chains
-C assuming the LJ potential of interaction.
-C
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- dimension gg(3)
-c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
-C Change 12/1/95
- num_conti=0
-C
-C Calculate SC interaction energy.
-C
- do iint=1,nint_gr(i)
-cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
-cd & 'iend=',iend(i,iint)
- do j=istart(i,iint),iend(i,iint)
- itypj=iabs(itype(j))
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
-C Change 12/1/95 to calculate four-body interactions
- rij=xj*xj+yj*yj+zj*zj
- rrij=1.0D0/rij
-c 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
-cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
-cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
-cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
-cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
-#ifdef TSCSC
- if (bb(itypi,itypj).gt.0) then
- evdw_p=evdw_p+evdwij
- else
- evdw_m=evdw_m+evdwij
- endif
-#else
- evdw=evdw+evdwij
-#endif
-C
-C Calculate the components of the gradient in DC and X
-C
- fac=-rrij*(e1+evdwij)
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-#ifdef TSCSC
- if (bb(itypi,itypj).gt.0.0d0) then
- 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
- else
- do k=1,3
- gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
- gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
- gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
- gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
- enddo
- endif
-#else
- 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
-cgrad do k=i,j-1
-cgrad do l=1,3
-cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
-cgrad enddo
-cgrad enddo
-C
-C 12/1/95, revised on 5/20/97
-C
-C Calculate the contact function. The ith column of the array JCONT will
-C contain the numbers of atoms that make contacts with the atom I (of numbers
-C greater than I). The arrays FACONT and GACONT will contain the values of
-C the contact function and its derivative.
-C
-C Uncomment next line, if the correlation interactions include EVDW explicitly.
-c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
-C 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)
-C
-C Check whether the SC's are not too far to make a contact.
-C
- rcut=1.5d0*r0ij
- call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
-C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
-C
- if (fcont.gt.0.0D0) then
-C If the SC-SC distance if close to sigma, apply spline.
-cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
-cAdam & fcont1,fprimcont1)
-cAdam fcont1=1.0d0-fcont1
-cAdam if (fcont1.gt.0.0d0) then
-cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
-cAdam fcont=fcont*fcont1
-cAdam endif
-C Uncomment following 4 lines to have the geometric average of the epsilon0's
-cga eps0ij=1.0d0/dsqrt(eps0ij)
-cga do k=1,3
-cga gg(k)=gg(k)*eps0ij
-cga enddo
-cga eps0ij=-evdwij*eps0ij
-C Uncomment for AL's type of SC correlation interactions.
-cadam 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
-cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
-cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
-cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
-C 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
-cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
-cd write (iout,'(2i3,3f10.5)')
-cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
- endif
- endif
- enddo ! j
- enddo ! iint
-C 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
-C******************************************************************************
-C
-C N O T E !!!
-C
-C To save time, the factor of EXPON has been extracted from ALL components
-C of GVDWC and GRADX. Remember to multiply them by this factor before further
-C use!
-C
-C******************************************************************************
- return
- end
-C-----------------------------------------------------------------------------
- subroutine eljk(evdw,evdw_p,evdw_m)
-C
-C This subroutine calculates the interaction energy of nonbonded side chains
-C assuming the LJK potential of interaction.
-C
- 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'
- dimension gg(3)
- logical scheck
-c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
-C
-C Calculate SC interaction energy.
-C
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
- itypj=iabs(itype(j))
- 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
-cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
-cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
-cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
-cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
-cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
-#ifdef TSCSC
- if (bb(itypi,itypj).gt.0) then
- evdw_p=evdw_p+evdwij
- else
- evdw_m=evdw_m+evdwij
- endif
-#else
- evdw=evdw+evdwij
-#endif
-C
-C Calculate the components of the gradient in DC and X
-C
- 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
-#ifdef TSCSC
- if (bb(itypi,itypj).gt.0.0d0) then
- 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
- else
- do k=1,3
- gvdwxT(k,i)=gvdwxT(k,i)-gg(k)
- gvdwxT(k,j)=gvdwxT(k,j)+gg(k)
- gvdwcT(k,i)=gvdwcT(k,i)-gg(k)
- gvdwcT(k,j)=gvdwcT(k,j)+gg(k)
- enddo
- endif
-#else
- 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
-cgrad do k=i,j-1
-cgrad do l=1,3
-cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
-cgrad enddo
-cgrad 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
-C-----------------------------------------------------------------------------
- subroutine ebp(evdw,evdw_p,evdw_m)
-C
-C This subroutine calculates the interaction energy of nonbonded side chains
-C assuming the Berne-Pechukas potential of interaction.
-C
- 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'
- common /srutu/ icall
-c double precision rrsave(maxdim)
- logical lprn
- evdw=0.0D0
-c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
-c if (icall.eq.0) then
-c lprn=.true.
-c else
- lprn=.false.
-c endif
- ind=0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- 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)
-c dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-C
-C Calculate SC interaction energy.
-C
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
- ind=ind+1
- itypj=itype(j)
-c 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)
-C For diagnostics only!!!
-c chi1=0.0D0
-c chi2=0.0D0
-c chi12=0.0D0
-c chip1=0.0D0
-c chip2=0.0D0
-c chip12=0.0D0
-c alf1=0.0D0
-c alf2=0.0D0
-c 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)
-cd if (icall.eq.0) then
-cd rrsave(ind)=rrij
-cd else
-cd rrij=rrsave(ind)
-cd endif
- rij=dsqrt(rrij)
-C Calculate the angle-dependent terms of energy & contributions to derivatives.
- call sc_angular
-C Calculate whole angle-dependent part of epsilon and contributions
-C 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
-#ifdef TSCSC
- if (bb(itypi,itypj).gt.0) then
- evdw_p=evdw_p+evdwij
- else
- evdw_m=evdw_m+evdwij
- endif
-#else
- evdw=evdw+evdwij
-#endif
- if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
-cd write (iout,'(2(a3,i3,2x),15(0pf7.3))')
-cd & restyp(itypi),i,restyp(itypj),j,
-cd & epsi,sigm,chi1,chi2,chip1,chip2,
-cd & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
-cd & om1,om2,om12,1.0D0/dsqrt(rrij),
-cd & evdwij
- endif
-C Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)
- sigder=fac/sigsq
- fac=rrij*fac
-C Calculate radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-C Calculate the angular part of the gradient and sum add the contributions
-C to the appropriate components of the Cartesian gradient.
-#ifdef TSCSC
- if (bb(itypi,itypj).gt.0) then
- call sc_grad
- else
- call sc_grad_T
- endif
-#else
- call sc_grad
-#endif
- enddo ! j
- enddo ! iint
- enddo ! i
-c stop
- return
- end
-C-----------------------------------------------------------------------------
- subroutine egb(evdw,evdw_p,evdw_m)
-C
-C This subroutine calculates the interaction energy of nonbonded side chains
-C assuming the Gay-Berne potential of interaction.
-C
- 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
- evdw=0.0D0
-ccccc energy_dec=.false.
-c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- evdw_p=0.0D0
- evdw_m=0.0D0
- lprn=.false.
-c if (icall.eq.0) lprn=.false.
- ind=0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- 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)
-c dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-c write (iout,*) "i",i,dsc_inv(itypi),dsci_inv,1.0d0/vbld(i+nres)
-c write (iout,*) "dcnori",dxi*dxi+dyi*dyi+dzi*dzi
-C
-C Calculate SC interaction energy.
-C
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
- ind=ind+1
- itypj=iabs(itype(j))
-c dscj_inv=dsc_inv(itypj)
- dscj_inv=vbld_inv(j+nres)
-c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
-c & 1.0d0/vbld(j+nres)
-c 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)
-C For diagnostics only!!!
-c chi1=0.0D0
-c chi2=0.0D0
-c chi12=0.0D0
-c chip1=0.0D0
-c chip2=0.0D0
-c chip12=0.0D0
-c alf1=0.0D0
-c alf2=0.0D0
-c 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)
-c write (iout,*) "dcnorj",dxi*dxi+dyi*dyi+dzi*dzi
-c write (iout,*) "j",j," dc_norm",
-c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
- rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
- rij=dsqrt(rrij)
-C Calculate angle-dependent terms of energy and contributions to their
-C derivatives.
- call sc_angular
- sigsq=1.0D0/sigsq
- sig=sig0ij*dsqrt(sigsq)
- rij_shift=1.0D0/rij-sig+sig0ij
-c for diagnostics; uncomment
-c rij_shift=1.2*sig0ij
-C 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
-cd write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-cd & restyp(itypi),i,restyp(itypj),j,
-cd & rij_shift,1.0D0/rij,sig,sig0ij,sigsq,1-dsqrt(sigsq)
- return
- endif
- sigder=-sig*sigsq
-c---------------------------------------------------------------
- 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
-c write (iout,*) "sigsq",sigsq," sig",sig," eps2rt",eps2rt,
-c & " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
- evdwij=evdwij*eps2rt*eps3rt
-#ifdef TSCSC
- if (bb(itypi,itypj).gt.0) then
- evdw_p=evdw_p+evdwij
- else
- evdw_m=evdw_m+evdwij
- endif
-#else
- evdw=evdw+evdwij
-#endif
- 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
-
-C Calculate gradient components.
- e1=e1*eps1*eps2rt**2*eps3rt**2
- fac=-expon*(e1+evdwij)*rij_shift
- sigder=fac*sigder
- fac=rij*fac
-c fac=0.0d0
-C Calculate the radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-C Calculate angular part of the gradient.
-#ifdef TSCSC
- if (bb(itypi,itypj).gt.0) then
- call sc_grad
- else
- call sc_grad_T
- endif
-#else
- call sc_grad
-#endif
- enddo ! j
- enddo ! iint
- enddo ! i
-c write (iout,*) "Number of loop steps in EGB:",ind
-cccc energy_dec=.false.
- return
- end
-C-----------------------------------------------------------------------------
- subroutine egbv(evdw,evdw_p,evdw_m)
-C
-C This subroutine calculates the interaction energy of nonbonded side chains
-C assuming the Gay-Berne-Vorobjev potential of interaction.
-C
- 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'
- common /srutu/ icall
- logical lprn
- evdw=0.0D0
-c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
- evdw=0.0D0
- lprn=.false.
-c if (icall.eq.0) lprn=.true.
- ind=0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- 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)
-c dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(i+nres)
-C
-C Calculate SC interaction energy.
-C
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
- ind=ind+1
- itypj=iabs(itype(j))
-c 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)
-C For diagnostics only!!!
-c chi1=0.0D0
-c chi2=0.0D0
-c chi12=0.0D0
-c chip1=0.0D0
-c chip2=0.0D0
-c chip12=0.0D0
-c alf1=0.0D0
-c alf2=0.0D0
-c 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)
-C Calculate angle-dependent terms of energy and contributions to their
-C derivatives.
- call sc_angular
- sigsq=1.0D0/sigsq
- sig=sig0ij*dsqrt(sigsq)
- rij_shift=1.0D0/rij-sig+r0ij
-C 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
-c---------------------------------------------------------------
- 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
-#ifdef TSCSC
- if (bb(itypi,itypj).gt.0) then
- evdw_p=evdw_p+evdwij+e_augm
- else
- evdw_m=evdw_m+evdwij+e_augm
- endif
-#else
- evdw=evdw+evdwij+e_augm
-#endif
- 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
-C 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
-C Calculate the radial part of the gradient
- gg(1)=xj*fac
- gg(2)=yj*fac
- gg(3)=zj*fac
-C Calculate angular part of the gradient.
-#ifdef TSCSC
- if (bb(itypi,itypj).gt.0) then
- call sc_grad
- else
- call sc_grad_T
- endif
-#else
- call sc_grad
-#endif
- enddo ! j
- enddo ! iint
- enddo ! i
- end
-C-----------------------------------------------------------------------------
- subroutine sc_angular
-C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
-C om12. Called by ebp, egb, and egbv.
- implicit none
- include 'COMMON.CALC'
- include 'COMMON.IOUNITS'
- 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
- chiom12=chi12*om12
-C Calculate eps1(om12) and its derivative in om12
- faceps1=1.0D0-om12*chiom12
- faceps1_inv=1.0D0/faceps1
- eps1=dsqrt(faceps1_inv)
-C Following variable is eps1*deps1/dom12
- eps1_om12=faceps1_inv*chiom12
-c diagnostics only
-c faceps1_inv=om12
-c eps1=om12
-c eps1_om12=1.0d0
-c write (iout,*) "om12",om12," eps1",eps1
-C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
-C and om12.
- om1om2=om1*om2
- chiom1=chi1*om1
- chiom2=chi2*om2
- facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
- sigsq=1.0D0-facsig*faceps1_inv
- sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
- sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
- sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
-c diagnostics only
-c sigsq=1.0d0
-c sigsq_om1=0.0d0
-c sigsq_om2=0.0d0
-c sigsq_om12=0.0d0
-c write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
-c write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
-c & " eps1",eps1
-C Calculate eps2 and its derivatives in om1, om2, and om12.
- chipom1=chip1*om1
- chipom2=chip2*om2
- chipom12=chip12*om12
- facp=1.0D0-om12*chipom12
- facp_inv=1.0D0/facp
- facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
-c write (iout,*) "chipom1",chipom1," chipom2",chipom2,
-c & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
-C Following variable is the square root of eps2
- eps2rt=1.0D0-facp1*facp_inv
-C Following three variables are the derivatives of the square root of eps
-C in om1, om2, and om12.
- eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
- eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
- eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
-C Evaluate the "asymmetric" factor in the VDW constant, eps3
- eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
-c write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
-c write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
-c & " eps2rt_om12",eps2rt_om12
-C Calculate whole angle-dependent part of epsilon and contributions
-C to its derivatives
- return
- end
-
-C----------------------------------------------------------------------------
- subroutine sc_grad_T
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.CHAIN'
- include 'COMMON.DERIV'
- include 'COMMON.CALC'
- include 'COMMON.IOUNITS'
- double precision dcosom1(3),dcosom2(3)
- 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
-c diagnostics only
-c eom1=0.0d0
-c eom2=0.0d0
-c eom12=evdwij*eps1_om12
-c end diagnostics
-c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
-c & " sigder",sigder
-c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
-c 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
-c write (iout,*) "gg",(gg(k),k=1,3)
- do k=1,3
- gvdwxT(k,i)=gvdwxT(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
- gvdwxT(k,j)=gvdwxT(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
-c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
-c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
-c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
-c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
- enddo
-C
-C Calculate the components of the gradient in DC and X
-C
-cgrad do k=i,j-1
-cgrad do l=1,3
-cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
-cgrad enddo
-cgrad enddo
- do l=1,3
- gvdwcT(l,i)=gvdwcT(l,i)-gg(l)
- gvdwcT(l,j)=gvdwcT(l,j)+gg(l)
- enddo
- return
- end
-
-C----------------------------------------------------------------------------
- subroutine sc_grad
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.CHAIN'
- include 'COMMON.DERIV'
- include 'COMMON.CALC'
- include 'COMMON.IOUNITS'
- double precision dcosom1(3),dcosom2(3)
- 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
-c diagnostics only
-c eom1=0.0d0
-c eom2=0.0d0
-c eom12=evdwij*eps1_om12
-c end diagnostics
-c write (iout,*) "eps2der",eps2der," eps3der",eps3der,
-c & " sigder",sigder
-c write (iout,*) "eps1_om12",eps1_om12," eps2rt_om12",eps2rt_om12
-c 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
-c 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
-c write (iout,*)(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
-c & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
-c write (iout,*)(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
-c & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
- enddo
-C
-C Calculate the components of the gradient in DC and X
-C
-cgrad do k=i,j-1
-cgrad do l=1,3
-cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
-cgrad enddo
-cgrad enddo
- do l=1,3
- gvdwc(l,i)=gvdwc(l,i)-gg(l)
- gvdwc(l,j)=gvdwc(l,j)+gg(l)
- enddo
- return
- end
-C-----------------------------------------------------------------------
- subroutine e_softsphere(evdw)
-C
-C This subroutine calculates the interaction energy of nonbonded side chains
-C assuming the LJ potential of interaction.
-C
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- dimension gg(3)
-cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
- evdw=0.0D0
- do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
- xi=c(1,nres+i)
- yi=c(2,nres+i)
- zi=c(3,nres+i)
-C
-C Calculate SC interaction energy.
-C
- do iint=1,nint_gr(i)
-cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
-cd & 'iend=',iend(i,iint)
- do j=istart(i,iint),iend(i,iint)
- itypj=iabs(itype(j))
- 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
-c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
- r0ij=r0(itypi,itypj)
- r0ijsq=r0ij*r0ij
-c 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
-C
-C Calculate the components of the gradient in DC and X
-C
- 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
-cgrad do k=i,j-1
-cgrad do l=1,3
-cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
-cgrad enddo
-cgrad enddo
- enddo ! j
- enddo ! iint
- enddo ! i
- return
- end
-C--------------------------------------------------------------------------
- subroutine eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
- & eello_turn4)
-C
-C Soft-sphere potential of p-p interaction
-C
- 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VECTORS'
- include 'COMMON.FFIELD'
- dimension ggg(3)
-cd write(iout,*) 'In EELEC_soft_sphere'
- ees=0.0D0
- evdw1=0.0D0
- eel_loc=0.0d0
- eello_turn3=0.0d0
- eello_turn4=0.0d0
- ind=0
- do i=iatel_s,iatel_e
- 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
-c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
- do j=ielstart(i),ielend(i)
- 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
-C
-C Calculate contributions to the Cartesian gradient.
-C
- 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.
-*
-cgrad do k=i+1,j-1
-cgrad do l=1,3
-cgrad gelc(l,k)=gelc(l,k)+ggg(l)
-cgrad enddo
-cgrad enddo
- enddo ! j
- enddo ! i
-cgrad do i=nnt,nct-1
-cgrad do k=1,3
-cgrad gelc(k,i)=gelc(k,i)+0.5d0*gelc(k,i)
-cgrad enddo
-cgrad do j=i+1,nct-1
-cgrad do k=1,3
-cgrad gelc(k,i)=gelc(k,i)+gelc(k,j)
-cgrad enddo
-cgrad enddo
-cgrad enddo
- return
- end
-c------------------------------------------------------------------------------
- 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'
- dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
-C Compute the local reference systems. For reference system (i), the
-C X-axis points from CA(i) to CA(i+1), the Y axis is in the
-C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
-#ifdef PARVEC
- do i=ivec_start,ivec_end
-#else
- do i=1,nres-1
-#endif
- if (i.eq.nres-1) then
-C Case of the last full residue
-C 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
-C 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
-C 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
-C 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
-C Other residues
-C 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
-C 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
-C 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
-C 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()
-c print *,"Processor",fg_rank1,kolor1," ivec_start",ivec_start,
-c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks1-1),
-c & " 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
-c if (fg_rank.eq.0) then
-c write (iout,*) "Arrays UY and UZ"
-c do i=1,nres-1
-c write (iout,'(i5,3f10.5,5x,3f10.5)') i,(uy(k,i),k=1,3),
-c & (uz(k,i),k=1,3)
-c enddo
-c endif
-#endif
- return
- end
-C-----------------------------------------------------------------------------
- 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'
- dimension uygradt(3,3,2,maxres),uzgradt(3,3,2,maxres)
- dimension uyt(3,maxres),uzt(3,maxres)
- dimension uygradn(3,3,2),uzgradn(3,3,2),erij(3)
- double precision delta /1.0d-7/
- call vec_and_deriv
-cd do i=1,nres
-crc write(iout,'(2i5,2(3f10.5,5x))') i,1,dc_norm(:,i)
-crc write(iout,'(2i5,2(3f10.5,5x))') i,2,uy(:,i)
-crc write(iout,'(2i5,2(3f10.5,5x)/)')i,3,uz(:,i)
-cd write(iout,'(2i5,2(3f10.5,5x))') i,1,
-cd & (dc_norm(if90,i),if90=1,3)
-cd write(iout,'(2i5,2(3f10.5,5x))') i,2,(uy(if90,i),if90=1,3)
-cd write(iout,'(2i5,2(3f10.5,5x)/)')i,3,(uz(if90,i),if90=1,3)
-cd write(iout,'(a)')
-cd 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
-cd 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
-c fac=dsqrt(scalar(dc_norm(1,i),dc_norm(1,i)))
-c do k=1,3
-c dc_norm(k,i)=dc_norm(k,i)/fac
-c enddo
-c write (iout,*) (dc_norm(k,i),k=1,3)
-c 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
-c write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
-c & j,(uzgradt(k,j,1,i),k=1,3),(uzgradn(k,j,1),k=1,3),
-c & (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
-cd do k=1,3
-cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
-cd & k,(uygradt(k,l,1,i),l=1,3),(uygradn(k,l,1),l=1,3),
-cd & (uygradt(k,l,2,i-1),l=1,3),(uygradn(k,l,2),l=1,3)
-cd write (iout,'(i5,3f8.5,3x,3f8.5,5x,3f8.5,3x,3f8.5)')
-cd & k,(uzgradt(k,l,1,i),l=1,3),(uzgradn(k,l,1),l=1,3),
-cd & (uzgradt(k,l,2,i-1),l=1,3),(uzgradn(k,l,2),l=1,3)
-cd write (iout,'(a)')
-cd enddo
- enddo
- return
- end
-C--------------------------------------------------------------------------
- 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VECTORS'
- include 'COMMON.FFIELD'
- double precision auxvec(2),auxmat(2,2)
-C
-C Compute the virtual-bond-torsional-angle dependent quantities needed
-C to calculate the el-loc multibody terms of various order.
-C
-#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
-c 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
-c 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
-cd write (iout,*) '*******i',i,' iti1',iti
-cd write (iout,*) 'b1',b1(:,iti)
-cd write (iout,*) 'b2',b2(:,iti)
-cd write (iout,*) 'Ug',Ug(:,:,i-2)
-c 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
-c 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
- do k=1,2
- mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1)
- enddo
-cd write (iout,*) 'mu ',mu(:,i-2)
-cd write (iout,*) 'mu1',mu1(:,i-2)
-cd 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))
-C 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
-C Matrices dependent on two consecutive virtual-bond dihedrals.
-C 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
-c 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
-c 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
-c endif
-#endif
- if (nfgtasks.gt.1) then
- time00=MPI_Wtime()
-c write(iout,*)"Processor",fg_rank,kolor," ivec_start",ivec_start,
-c & " ivec_displ",(ivec_displ(i),i=0,nfgtasks-1),
-c & " 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
-c 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
-c write (iout,*) "isend",isend," irecv",irecv
-c call flush(iout)
- lensend=lentyp(isend)
- lenrecv=lentyp(irecv)
-c write (iout,*) "lensend",lensend," lenrecv",lenrecv
-c call MPI_SENDRECV(ug(1,1,ivec_displ(isend)+1),1,
-c & MPI_ROTAT1(lensend),inext,2200+isend,
-c & ug(1,1,ivec_displ(irecv)+1),1,MPI_ROTAT1(lenrecv),
-c & iprev,2200+irecv,FG_COMM,status,IERR)
-c write (iout,*) "Gather ROTAT1"
-c call flush(iout)
-c call MPI_SENDRECV(obrot(1,ivec_displ(isend)+1),1,
-c & MPI_ROTAT2(lensend),inext,3300+isend,
-c & obrot(1,ivec_displ(irecv)+1),1,MPI_ROTAT2(lenrecv),
-c & iprev,3300+irecv,FG_COMM,status,IERR)
-c write (iout,*) "Gather ROTAT2"
-c 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)
-c write (iout,*) "Gather ROTAT_OLD"
-c 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)
-c write (iout,*) "Gather PRECOMP11"
-c 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)
-c write (iout,*) "Gather PRECOMP12"
-c 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)
-c write (iout,*) "Gather PRECOMP21"
-c 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)
-c write (iout,*) "Gather PRECOMP22"
-c 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)
-c write (iout,*) "Gather PRECOMP23"
-c 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
-c 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
-c endif
-#endif
-#endif
-cd do i=1,nres
-cd iti = itortyp(itype(i))
-cd write (iout,*) i
-cd do j=1,2
-cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
-cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
-cd enddo
-cd enddo
- return
- end
-C--------------------------------------------------------------------------
- subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
-C
-C This subroutine calculates the average interaction energy and its gradient
-C in the virtual-bond vectors between non-adjacent peptide groups, based on
-C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
-C The potential depends both on the distance of peptide-group centers and on
-C the orientation of the CA-CA virtual bonds.
-C
- 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VECTORS'
- include 'COMMON.FFIELD'
- include 'COMMON.TIME1'
- dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
- & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
- double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
- & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
- common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
- & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
- & num_conti,j1,j2
-c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
-#ifdef MOMENT
- double precision scal_el /1.0d0/
-#else
- double precision scal_el /0.5d0/
-#endif
-C 12/13/98
-C 13-go grudnia roku pamietnego...
- double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
- & 0.0d0,1.0d0,0.0d0,
- & 0.0d0,0.0d0,1.0d0/
-cd write(iout,*) 'In EELEC'
-cd do i=1,nloctyp
-cd write(iout,*) 'Type',i
-cd write(iout,*) 'B1',B1(:,i)
-cd write(iout,*) 'B2',B2(:,i)
-cd write(iout,*) 'CC',CC(:,:,i)
-cd write(iout,*) 'DD',DD(:,:,i)
-cd write(iout,*) 'EE',EE(:,:,i)
-cd enddo
-cd call check_vecgrad
-cd 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
-c 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
-c call vec_and_deriv
-#ifdef TIMING
- time01=MPI_Wtime()
-#endif
- call set_matrices
-#ifdef TIMING
- time_mat=time_mat+MPI_Wtime()-time01
-#endif
- endif
-cd do i=1,nres-1
-cd write (iout,*) 'i=',i
-cd do k=1,3
-cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
-cd enddo
-cd do k=1,3
-cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
-cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
-cd enddo
-cd enddo
- t_eelecij=0.0d0
- ees=0.0D0
- evdw1=0.0D0
- eel_loc=0.0d0
- eello_turn3=0.0d0
- eello_turn4=0.0d0
- ind=0
- do i=1,nres
- num_cont_hb(i)=0
- enddo
-cd print '(a)','Enter EELEC'
-cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
- do i=1,nres
- gel_loc_loc(i)=0.0d0
- gcorr_loc(i)=0.0d0
- enddo
-c
-c
-c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
-C
-C Loop over i,i+2 and i,i+3 pairs of the peptide groups
-C
- do i=iturn3_start,iturn3_end
- 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
- 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) call eturn4(i,eello_turn4)
- num_cont_hb(i)=num_conti
- enddo ! i
-c
-c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
-c
- do i=iatel_s,iatel_e
- 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
-c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
- num_conti=num_cont_hb(i)
- do j=ielstart(i),ielend(i)
- call eelecij(i,j,ees,evdw1,eel_loc)
- enddo ! j
- num_cont_hb(i)=num_conti
- enddo ! i
-c write (iout,*) "Number of loop steps in EELEC:",ind
-cd do i=1,nres
-cd write (iout,'(i3,3f10.5,5x,3f10.5)')
-cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
-cd enddo
-c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
-ccc eel_loc=eel_loc+eello_turn3
-cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
- return
- end
-C-------------------------------------------------------------------------------
- subroutine eelecij(i,j,ees,evdw1,eel_loc)
- 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VECTORS'
- include 'COMMON.FFIELD'
- include 'COMMON.TIME1'
- dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
- & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
- double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
- & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
- common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
- & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
- & num_conti,j1,j2
-c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
-#ifdef MOMENT
- double precision scal_el /1.0d0/
-#else
- double precision scal_el /0.5d0/
-#endif
-C 12/13/98
-C 13-go grudnia roku pamietnego...
- double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
- & 0.0d0,1.0d0,0.0d0,
- & 0.0d0,0.0d0,1.0d0/
-c time00=MPI_Wtime()
-cd write (iout,*) "eelecij",i,j
-c 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
-c 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
-C 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
-cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
-cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
-cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
-cd & xmedi,ymedi,zmedi,xj,yj,zj
-
- if (energy_dec) then
- write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
- write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
- endif
-
-C
-C Calculate contributions to the Cartesian gradient.
-C
-#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
-c do k=1,3
-c ghalf=0.5D0*ggg(k)
-c gelc(k,i)=gelc(k,i)+ghalf
-c gelc(k,j)=gelc(k,j)+ghalf
-c enddo
-c 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.
-*
-cgrad do k=i+1,j-1
-cgrad do l=1,3
-cgrad gelc(l,k)=gelc(l,k)+ggg(l)
-cgrad enddo
-cgrad enddo
- ggg(1)=facvdw*xj
- ggg(2)=facvdw*yj
- ggg(3)=facvdw*zj
-c do k=1,3
-c ghalf=0.5D0*ggg(k)
-c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
-c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
-c enddo
-c 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.
-*
-cgrad do k=i+1,j-1
-cgrad do l=1,3
-cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
-cgrad enddo
-cgrad 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
-c do k=1,3
-c ghalf=0.5D0*ggg(k)
-c gelc(k,i)=gelc(k,i)+ghalf
-c gelc(k,j)=gelc(k,j)+ghalf
-c enddo
-c 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.
-*
-cgrad do k=i+1,j-1
-cgrad do l=1,3
-cgrad gelc(l,k)=gelc(l,k)+ggg(l)
-cgrad enddo
-cgrad enddo
-c 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
-cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
-cd & (dcosg(k),k=1,3)
- do k=1,3
- ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k)
- enddo
-c do k=1,3
-c ghalf=0.5D0*ggg(k)
-c gelc(k,i)=gelc(k,i)+ghalf
-c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
-c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
-c gelc(k,j)=gelc(k,j)+ghalf
-c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
-c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
-c enddo
-cgrad do k=i+1,j-1
-cgrad do l=1,3
-cgrad gelc(l,k)=gelc(l,k)+ggg(l)
-cgrad enddo
-cgrad 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
-C
-C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
-C energy of a peptide unit is assumed in the form of a second-order
-C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
-C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
-C are computed for EVERY pair of non-contiguous peptide groups.
-C
- 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
-cd write (iout,*) 'EELEC: i',i,' j',j
-cd write (iout,*) 'j',j,' j1',j1,' j2',j2
-cd 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
-cd write (iout,'(4i5,4f10.5)')
-cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
-cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
-cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
-cd & uy(:,j),uz(:,j)
-cd write (iout,'(4f10.5)')
-cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
-cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
-cd write (iout,'(4f10.5)') ury,urz,vry,vrz
-cd write (iout,'(9f10.5/)')
-cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
-C 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
-C 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
-C 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
-C Derivatives in DC(i)
-cgrad ghalf1=0.5d0*agg(k,1)
-cgrad ghalf2=0.5d0*agg(k,2)
-cgrad ghalf3=0.5d0*agg(k,3)
-cgrad 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
-C 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)
-C 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
-C 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)
-cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
-cgrad do l=1,4
-cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
-cgrad enddo
-cgrad 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
-C 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)
-cd 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
-
- eel_loc=eel_loc+eel_loc_ij
-C 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)
-C 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)
-cgrad ghalf=0.5d0*ggg(l)
-cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
-cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
- enddo
-cgrad do k=i+1,j2
-cgrad do l=1,3
-cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
-cgrad enddo
-cgrad enddo
-C 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
-C Change 12/26/95 to calculate four-body contributions to H-bonding energy
-c 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
-c write (iout,*) i,j," entered corr"
-C
-C Calculate the contact function. The ith column of the array JCONT will
-C contain the numbers of atoms that make contacts with the atom I (of numbers
-C greater than I). The arrays FACONT and GACONT will contain the values of
-C the contact function and its derivative.
-c r0ij=1.02D0*rpp(iteli,itelj)
-c r0ij=1.11D0*rpp(iteli,itelj)
- r0ij=2.20D0*rpp(iteli,itelj)
-c r0ij=1.55D0*rpp(iteli,itelj)
- call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
- if (fcont.gt.0.0D0) then
- num_conti=num_conti+1
- if (num_conti.gt.maxconts) then
- write (iout,*) 'WARNING - max. # of contacts exceeded;',
- & ' will skip next contacts for this conf.'
- else
- jcont_hb(num_conti,i)=j
-cd write (iout,*) "i",i," j",j," num_conti",num_conti,
-cd & " 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
-C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
-C terms.
- d_cont(num_conti,i)=rij
-cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
-C --- 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
-C --- 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
-C Calculate contact energies
- cosa4=4.0D0*cosa
- wij=cosa-3.0D0*cosb*cosg
- cosbg1=cosb+cosg
- cosbg2=cosb-cosg
-c fac3=dsqrt(-ael6i)/r0ij**3
- fac3=dsqrt(-ael6i)*r3ij
-c 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
-c 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
-c ees0mij=0.0D0
- ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
- ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
-C Diagnostics. Comment out or remove after debugging!
-c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
-c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
-c ees0m(num_conti,i)=0.0D0
-C End diagnostics.
-c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
-c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
-C 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)
-c 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
-C Diagnostics
-c ecosap=ecosa1
-c ecosbp=ecosb1
-c ecosgp=ecosg1
-c ecosam=0.0D0
-c ecosbm=0.0D0
-c ecosgm=0.0D0
-C End diagnostics
- facont_hb(num_conti,i)=fcont
- fprimcont=fprimcont/rij
-cd facont_hb(num_conti,i)=1.0D0
-C Following line is for diagnostics.
-cd 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
-C 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
-c
-c 10/24/08 cgrad and ! comments indicate the parts of the code removed
-c following the change of gradient-summation algorithm.
-c
-cgrad ghalfp=0.5D0*gggp(k)
-cgrad 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
-C Diagnostics. Comment out or remove after debugging!
-cdiag do k=1,3
-cdiag gacontp_hb1(k,num_conti,i)=0.0D0
-cdiag gacontp_hb2(k,num_conti,i)=0.0D0
-cdiag gacontp_hb3(k,num_conti,i)=0.0D0
-cdiag gacontm_hb1(k,num_conti,i)=0.0D0
-cdiag gacontm_hb2(k,num_conti,i)=0.0D0
-cdiag gacontm_hb3(k,num_conti,i)=0.0D0
-cdiag 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
-c t_eelecij=t_eelecij+MPI_Wtime()-time00
- return
- end
-C-----------------------------------------------------------------------------
- subroutine eturn3(i,eello_turn3)
-C Third- and fourth-order contributions from turns
- 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VECTORS'
- include 'COMMON.FFIELD'
- include 'COMMON.CONTROL'
- dimension ggg(3)
- double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
- & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
- & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
- double precision agg(3,4),aggi(3,4),aggi1(3,4),
- & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
- common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
- & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
- & num_conti,j1,j2
- j=i+2
-c 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
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C
-C Third-order contributions
-C
-C (i+2)o----(i+3)
-C | |
-C | |
-C (i+1)o----i
-C
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-cd 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))
-cd write (2,*) 'i,',i,' j',j,'eello_turn3',
-cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
-cd & ' eello_turn3_num',4*eello_turn3_num
-C 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))
-C 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))
-C Cartesian derivatives
- do l=1,3
-c ghalf1=0.5d0*agg(l,1)
-c ghalf2=0.5d0*agg(l,2)
-c ghalf3=0.5d0*agg(l,3)
-c 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
-C-------------------------------------------------------------------------------
- subroutine eturn4(i,eello_turn4)
-C Third- and fourth-order contributions from turns
- 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VECTORS'
- include 'COMMON.FFIELD'
- include 'COMMON.CONTROL'
- dimension ggg(3)
- double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
- & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
- & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2)
- double precision agg(3,4),aggi(3,4),aggi1(3,4),
- & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
- common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
- & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
- & num_conti,j1,j2
- j=i+3
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C
-C Fourth-order contributions
-C
-C (i+3)o----(i+4)
-C / |
-C (i+2)o |
-C \ |
-C (i+1)o----i
-C
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-cd call checkint_turn4(i,a_temp,eello_turn4_num)
-c 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))
-c 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)
-cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
-cd & ' eello_turn4_num',8*eello_turn4_num
-C 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)
-C 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)
-C 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)
-C Cartesian derivatives
-C 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
-C 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))
-c 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
-C-----------------------------------------------------------------------------
- subroutine vecpr(u,v,w)
- implicit real*8(a-h,o-z)
- dimension u(3),v(3),w(3)
- w(1)=u(2)*v(3)-u(3)*v(2)
- w(2)=-u(1)*v(3)+u(3)*v(1)
- w(3)=u(1)*v(2)-u(2)*v(1)
- return
- end
-C-----------------------------------------------------------------------------
- subroutine unormderiv(u,ugrad,unorm,ungrad)
-C This subroutine computes the derivatives of a normalized vector u, given
-C the derivatives computed without normalization conditions, ugrad. Returns
-C ungrad.
- implicit none
- double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
- double precision vec(3)
- double precision scalar
- integer i,j
-c write (2,*) 'ugrad',ugrad
-c write (2,*) 'u',u
- do i=1,3
- vec(i)=scalar(ugrad(1,i),u(1))
- enddo
-c 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
-c write (2,*) 'ungrad',ungrad
- return
- end
-C-----------------------------------------------------------------------------
- subroutine escp_soft_sphere(evdw2,evdw2_14)
-C
-C This subroutine calculates the excluded-volume interaction energy between
-C peptide-group centers and side chains and its gradient in virtual-bond and
-C side-chain vectors.
-C
- 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'
- dimension ggg(3)
- evdw2=0.0D0
- evdw2_14=0.0d0
- r0_scp=4.5d0
-cd print '(a)','Enter ESCP'
-cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
- do i=iatscp_s,iatscp_e
- 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))
-C Uncomment following three lines for SC-p interactions
-c xj=c(1,nres+j)-xi
-c yj=c(2,nres+j)-yi
-c zj=c(3,nres+j)-zi
-C 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
-C
-C Calculate contributions to the gradient in the virtual-bond and SC vectors.
-C
- ggg(1)=xj*fac
- ggg(2)=yj*fac
- ggg(3)=zj*fac
-cgrad if (j.lt.i) then
-cd write (iout,*) 'j<i'
-C Uncomment following three lines for SC-p interactions
-c do k=1,3
-c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
-c enddo
-cgrad else
-cd write (iout,*) 'j>i'
-cgrad do k=1,3
-cgrad ggg(k)=-ggg(k)
-C Uncomment following line for SC-p interactions
-c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
-cgrad enddo
-cgrad endif
-cgrad do k=1,3
-cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
-cgrad enddo
-cgrad kstart=min0(i+1,j)
-cgrad kend=max0(i-1,j-1)
-cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
-cd write (iout,*) ggg(1),ggg(2),ggg(3)
-cgrad do k=kstart,kend
-cgrad do l=1,3
-cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
-cgrad enddo
-cgrad 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
-C-----------------------------------------------------------------------------
- subroutine escp(evdw2,evdw2_14)
-C
-C This subroutine calculates the excluded-volume interaction energy between
-C peptide-group centers and side chains and its gradient in virtual-bond and
-C side-chain vectors.
-C
- 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'
- dimension ggg(3)
- evdw2=0.0D0
- evdw2_14=0.0d0
-cd print '(a)','Enter ESCP'
-cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
- do i=iatscp_s,iatscp_e
- 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))
-C Uncomment following three lines for SC-p interactions
-c xj=c(1,nres+j)-xi
-c yj=c(2,nres+j)-yi
-c zj=c(3,nres+j)-zi
-C 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)')
- & 'evdw2',i,j,evdwij
-C
-C Calculate contributions to the gradient in the virtual-bond and SC vectors.
-C
- fac=-(evdwij+e1)*rrij
- ggg(1)=xj*fac
- ggg(2)=yj*fac
- ggg(3)=zj*fac
-cgrad if (j.lt.i) then
-cd write (iout,*) 'j<i'
-C Uncomment following three lines for SC-p interactions
-c do k=1,3
-c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
-c enddo
-cgrad else
-cd write (iout,*) 'j>i'
-cgrad do k=1,3
-cgrad ggg(k)=-ggg(k)
-C Uncomment following line for SC-p interactions
-ccgrad gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
-c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
-cgrad enddo
-cgrad endif
-cgrad do k=1,3
-cgrad gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
-cgrad enddo
-cgrad kstart=min0(i+1,j)
-cgrad kend=max0(i-1,j-1)
-cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
-cd write (iout,*) ggg(1),ggg(2),ggg(3)
-cgrad do k=kstart,kend
-cgrad do l=1,3
-cgrad gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
-cgrad enddo
-cgrad 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
-C******************************************************************************
-C
-C N O T E !!!
-C
-C To save time the factor EXPON has been extracted from ALL components
-C of GVDWC and GRADX. Remember to multiply them by this factor before further
-C use!
-C
-C******************************************************************************
- return
- end
-C--------------------------------------------------------------------------
- subroutine edis(ehpb)
-C
-C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
-C
- 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'
- dimension ggg(3)
- ehpb=0.0D0
-cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
-cd write(iout,*)'link_start=',link_start,' link_end=',link_end
- if (link_end.eq.0) return
- do i=link_start,link_end
-C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
-C CA-CA distance used in regularization of structure.
- ii=ihpb(i)
- jj=jhpb(i)
-C 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
-cd write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj
-C 24/11/03 AL: SS bridges handled separately because of introducing a specific
-C distance and angle dependent SS bond potential.
- 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
-cd write (iout,*) "eij",eij
- else
-C Calculate the distance between the two points and its difference from the
-C target distance.
- dd=dist(ii,jj)
- rdis=dd-dhpb(i)
-C Get the force constant corresponding to this distance.
- waga=forcon(i)
-C Calculate the contribution to energy.
- ehpb=ehpb+waga*rdis*rdis
-C
-C Evaluate gradient.
-C
- fac=waga*rdis/dd
-cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
-cd & ' waga=',waga,' fac=',fac
- do j=1,3
- ggg(j)=fac*(c(j,jj)-c(j,ii))
- enddo
-cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
-C If this is a SC-SC distance, we need to calculate the contributions to the
-C 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
-cgrad do j=iii,jjj-1
-cgrad do k=1,3
-cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
-cgrad enddo
-cgrad 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
-C--------------------------------------------------------------------------
- subroutine ssbond_ene(i,j,eij)
-C
-C Calculate the distance and angle dependent SS-bond potential energy
-C using a free-energy function derived based on RHF/6-31G** ab initio
-C calculations of diethyl disulfide.
-C
-C A. Liwo and U. Kozlowska, 11/24/03
-C
- 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'
- double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
- 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)
-c dsci_inv=dsc_inv(itypi)
- dsci_inv=vbld_inv(nres+i)
- itypj=iabs(itype(j))
-c 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
-c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
-c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
-c & " 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
-C
-C Calculate the components of the gradient in DC and X
-C
-cgrad do k=i,j-1
-cgrad do l=1,3
-cgrad ghpbc(l,k)=ghpbc(l,k)+gg(l)
-cgrad enddo
-cgrad enddo
- return
- end
-C--------------------------------------------------------------------------
- subroutine ebond(estr)
-c
-c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
-c
- 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'
- double precision u(3),ud(3)
- estr=0.0d0
- do i=ibondp_start,ibondp_end
- diff = vbld(i)-vbldp0
-c write (iout,*) 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
-c write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
- enddo
- estr=0.5d0*AKP*estr
-c
-c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
-c
- do i=ibond_start,ibond_end
- iti=iabs(itype(i))
- if (iti.ne.10) then
- nbi=nbondterm(iti)
- if (nbi.eq.1) then
- diff=vbld(i+nres)-vbldsc0(1,iti)
-c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-c & 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
-#ifdef CRYST_THETA
-C--------------------------------------------------------------------------
- subroutine ebend(etheta)
-C
-C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
-C angles gamma and its derivatives in consecutive thetas and gammas.
-C
- 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'
- common /calcthet/ term1,term2,termm,diffak,ratak,
- & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
- & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
- double precision y(2),z(2)
- delta=0.02d0*pi
-c time11=dexp(-2*time)
-c time12=1.0d0
- etheta=0.0D0
-c write (*,'(a,i2)') 'EBEND ICG=',icg
- do i=ithet_start,ithet_end
-C 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) 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) 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
-C Calculate the "mean" value of theta from the part of the distribution
-C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
-C 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)
-C 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
-C Ufff.... We've done all this!!!
- return
- end
-C---------------------------------------------------------------------------
- subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
- & E_tc)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.LOCAL'
- include 'COMMON.IOUNITS'
- common /calcthet/ term1,term2,termm,diffak,ratak,
- & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
- & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
-C Calculate the contributions to both Gaussian lobes.
-C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
-C The "polynomial part" of the "standard deviation" of this part of
-C the distribution.
- sig=polthet(3,it)
- do j=2,0,-1
- sig=sig*thet_pred_mean+polthet(j,it)
- enddo
-C Derivative of the "interior part" of the "standard deviation of the"
-C 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
-C Set the parameters of both Gaussian lobes of the distribution.
-C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
- fac=sig*sig+sigc0(it)
- sigcsq=fac+fac
- sigc=1.0D0/sigcsq
-C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
- sigsqtc=-4.0D0*sigcsq*sigtc
-c print *,i,sig,sigtc,sigsqtc
-C Following variable (sigtc) is d[sigma(t_c)]/dt_c
- sigtc=-sigtc/(fac*fac)
-C 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
-C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
-C NaNs in taking the logarithm. We extract the largest exponent which is added
-C to the energy (this being the log of the distribution) at the end of energy
-C 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
-C The ratio between the gamma-independent and gamma-dependent lobes of
-C 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)
-C Let's differentiate it in thet_pred_mean NOW.
- aktc=ak*ratak
-C Now put together the distribution terms to make complete distribution.
- termexp=term1+ak*term2
- termpre=sigc+ak*sig0i
-C Contribution of the bending energy from this theta is just the -log of
-C the sum of the contributions from the two lobes and the pre-exponential
-C factor. Simple enough, isn't it?
- ethetai=(-dlog(termexp)-termm+dlog(termpre))
-C NOW the derivatives!!!
-C 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
-c-----------------------------------------------------------------------------
- subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.LOCAL'
- include 'COMMON.IOUNITS'
- common /calcthet/ term1,term2,termm,diffak,ratak,
- & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
- & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
- delthec=thetai-thet_pred_mean
- delthe0=thetai-theta0i
-C "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
-#else
-C--------------------------------------------------------------------------
- subroutine ebend(etheta)
-C
-C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
-C angles gamma and its derivatives in consecutive thetas and gammas.
-C ab initio-derived potentials from
-c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
-C
- 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'
- double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
- & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
- & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
- & sinph1ph2(maxdouble,maxdouble)
- logical lprn /.false./, lprn1 /.false./
- etheta=0.0D0
- do i=ithet_start,ithet_end
- dethetai=0.0d0
- dephii=0.0d0
- dephii1=0.0d0
- theti2=0.5d0*theta(i)
- ityp2=ithetyp(iabs(itype(i-1)))
- do k=1,nntheterm
- coskt(k)=dcos(k*theti2)
- sinkt(k)=dsin(k*theti2)
- enddo
- if (i.gt.3) then
-#ifdef OSF
- phii=phi(i)
- if (phii.ne.phii) phii=150.0
-#else
- phii=phi(i)
-#endif
- ityp1=ithetyp(iabs(itype(i-2)))
- do k=1,nsingle
- cosph1(k)=dcos(k*phii)
- sinph1(k)=dsin(k*phii)
- enddo
- else
- phii=0.0d0
- ityp1=nthetyp+1
- do k=1,nsingle
- cosph1(k)=0.0d0
- sinph1(k)=0.0d0
- enddo
- endif
- if (i.lt.nres) 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(iabs(itype(i)))
- do k=1,nsingle
- cosph2(k)=dcos(k*phii1)
- sinph2(k)=dsin(k*phii1)
- enddo
- else
- phii1=0.0d0
- ityp3=nthetyp+1
- do k=1,nsingle
- cosph2(k)=0.0d0
- sinph2(k)=0.0d0
- enddo
- endif
- ethetai=aa0thet(ityp1,ityp2,ityp3)
- 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)*sinkt(k)
- dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
- & *coskt(k)
- if (lprn)
- & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
- & " 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)*cosph1(k)
- & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
- & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
- & +eethet(k,m,ityp1,ityp2,ityp3)*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)*cosph1(k)-
- & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
- dephii1=dephii1+k*sinkt(m)*(
- & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
- & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
- if (lprn)
- & write (iout,*) "m",m," k",k," bbthet",
- & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
- & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
- & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
- & eethet(k,m,ityp1,ityp2,ityp3)," 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)*cosph1ph2(l,k)+
- & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
- & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
- & ggthet(k,l,m,ityp1,ityp2,ityp3)*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)*sinph1ph2(l,k)-
- & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
- & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
- & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
- dephii1=dephii1+(k-l)*sinkt(m)*(
- & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
- & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
- & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
- & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
- if (lprn) then
- write (iout,*) "m",m," k",k," l",l," ffthet",
- & ffthet(l,k,m,ityp1,ityp2,ityp3),
- & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
- & ggthet(l,k,m,ityp1,ityp2,ityp3),
- & ggthet(k,l,m,ityp1,ityp2,ityp3)," 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
- if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
- & i,theta(i)*rad2deg,phii*rad2deg,
- & phii1*rad2deg,ethetai
- etheta=etheta+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
-#endif
-#ifdef CRYST_SC
-c-----------------------------------------------------------------------------
- subroutine esc(escloc)
-C Calculate the local energy of a side chain and its derivatives in the
-C corresponding virtual-bond valence angles THETA and the spherical angles
-C ALPHA and OMEGA.
- 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'
- double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
- & ddersc0(3),ddummy(3),xtemp(3),temp(3)
- common /sccalc/ time11,time12,time112,theti,it,nlobit
- delta=0.02d0*pi
- escloc=0.0D0
-c write (iout,'(a)') 'ESC'
- do i=loc_start,loc_end
- it=itype(i)
- if (it.eq.10) goto 1
- nlobit=nlob(iabs(it))
-c print *,'i=',i,' it=',it,' nlobit=',nlobit
-c 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)
-c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
-c & esclocbi,ss,ssd
- escloci=ss*escloci+(1.0d0-ss)*esclocbi
-c escloci=esclocbi
-c 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)
-c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
-c & esclocbi,ss,ssd
- escloci=ss*escloci+(1.0d0-ss)*esclocbi
-c 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
-c 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
-C---------------------------------------------------------------------------
- subroutine enesc(x,escloci,dersc,ddersc,mixed)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.IOUNITS'
- common /sccalc/ time11,time12,time112,theti,it,nlobit
- double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
- double precision contr(maxlob,-1:1)
- logical mixed
-c 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)
-
-C Because of periodicity of the dependence of the SC energy in omega we have
-C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
-C 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
-C As in the case of ebend, we want to avoid underflows in exponentiation and
-C subsequent NaNs and INFs in energy calculation.
-C 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
-cd print *,'it=',it,' emin=',emin
-
-C 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
-cd 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
-C------------------------------------------------------------------------------
- subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.IOUNITS'
- common /sccalc/ time11,time12,time112,theti,it,nlobit
- double precision x(3),z(3),Ax(3,maxlob),dersc(3)
- double precision contr(maxlob)
- logical mixed
-
- 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
-
-C As in the case of ebend, we want to avoid underflows in exponentiation and
-C subsequent NaNs and INFs in energy calculation.
-C Find the largest exponent
- emin=contr(1)
- do j=1,nlobit
- if (emin.gt.contr(j)) emin=contr(j)
- enddo
- emin=0.5D0*emin
-
-C 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
-#else
-c----------------------------------------------------------------------------------
- subroutine esc(escloc)
-C Calculate the local energy of a side chain and its derivatives in the
-C corresponding virtual-bond valence angles THETA and the spherical angles
-C ALPHA and OMEGA derived from AM1 all-atom calculations.
-C added by Urszula Kozlowska. 07/11/2007
-C
- 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'
- double precision x_prime(3),y_prime(3),z_prime(3)
- & , sumene,dsc_i,dp2_i,x(65),
- & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
- & de_dxx,de_dyy,de_dzz,de_dt
- double precision s1_t,s1_6_t,s2_t,s2_6_t
- double precision
- & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
- & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
- & dt_dCi(3),dt_dCi1(3)
- common /sccalc/ time11,time12,time112,theti,it,nlobit
- delta=0.02d0*pi
- escloc=0.0D0
- do i=loc_start,loc_end
- 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=itype(i)
- if (it.eq.10) goto 1
-c
-C Compute the axes of tghe local cartesian coordinates system; store in
-c x_prime, y_prime and z_prime
-c
- do j=1,3
- x_prime(j) = 0.00
- y_prime(j) = 0.00
- z_prime(j) = 0.00
- enddo
-C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
-C & 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)
- enddo
-c write (2,*) "i",i
-c write (2,*) "x_prime",(x_prime(j),j=1,3)
-c write (2,*) "y_prime",(y_prime(j),j=1,3)
-c write (2,*) "z_prime",(z_prime(j),j=1,3)
-c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
-c & " xy",scalar(x_prime(1),y_prime(1)),
-c & " xz",scalar(x_prime(1),z_prime(1)),
-c & " yy",scalar(y_prime(1),y_prime(1)),
-c & " yz",scalar(y_prime(1),z_prime(1)),
-c & " zz",scalar(z_prime(1),z_prime(1))
-c
-C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
-C to local coordinate system. Store in xx, yy, zz.
-c
- 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
-C
-C Compute the energy of the ith side cbain
-C
-c write (2,*) "xx",xx," yy",yy," zz",zz
- it=itype(i)
- do j = 1,65
- x(j) = sc_parmin(j,it)
- enddo
-#ifdef CHECK_COORD
-Cc diagnostics - remove later
- xx1 = dcos(alph(2))
- yy1 = dsin(alph(2))*dcos(omeg(2))
- zz1 = -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
-C," --- ", xx_w,yy_w,zz_w
-c 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)
-c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
-c & sumene4,
-c & dscp1,dscp2,sumene
-c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
- escloc = escloc + sumene
-c write (2,*) "i",i," escloc",sumene,escloc
-#ifdef DEBUG
-C
-C This section to check the numerical derivatives of the energy of ith side
-C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
-C #define DEBUG in the code to turn it on.
-C
- 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
-C End of diagnostics section.
-#endif
-C
-C Compute the gradient of esc
-C
- 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
-#endif
-C
- 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
-#endif
-C
- 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
-#endif
-C
- 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
-#endif
-c
-C
- 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)
-c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
-c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
-c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
-c & (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)*dC_norm(j,i+nres)
- dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*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))
-c
- 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
-c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
-c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
-c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
-c & dyy_ci(k)," dzz_ci",dzz_ci(k)
-c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
-c & dt_dci(k)
-c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
-c & 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
-c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
-c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
-
-C to check gradient call subroutine check_grad
-
- 1 continue
- enddo
- return
- end
-c------------------------------------------------------------------------------
- double precision function enesc(x,xx,yy,zz,cost2,sint2)
- implicit none
- double precision x(65),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
-#endif
-c------------------------------------------------------------------------------
- subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
-C
-C This procedure calculates two-body contact function g(rij) and its derivative:
-C
-C eps0ij ! x < -1
-C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
-C 0 ! x > 1
-C
-C where x=(rij-r0ij)/delta
-C
-C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
-C
- implicit none
- double precision rij,r0ij,eps0ij,fcont,fprimcont
- double precision x,x2,x4,delta
-c delta=0.02D0*r0ij
-c 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
-c------------------------------------------------------------------------------
- subroutine splinthet(theti,delta,ss,ssder)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- 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
-c------------------------------------------------------------------------------
- subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
- implicit none
- double precision x,x0,delta,f0,f1,fprim0,f,fprim
- double precision 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
-c------------------------------------------------------------------------------
- subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
- implicit none
- double precision x,x0,delta,f0x,f1x,fprim0x,fx
- double precision 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
-C-----------------------------------------------------------------------------
-#ifdef CRYST_TOR
-C-----------------------------------------------------------------------------
- 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'
- logical lprn
-C Set lprn=.true. for debugging
- lprn=.false.
-c lprn=.true.
- etors=0.0D0
- do i=iphi_start,iphi_end
- etors_ii=0.0D0
- itori=itortyp(itype(i-2))
- itori1=itortyp(itype(i-1))
- if (iabs(itype(i)).eq.20) then
- iblock=2
- else
- iblock=1
- endif
- phii=phi(i)
- gloci=0.0D0
-C 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
-c 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
-c------------------------------------------------------------------------------
- subroutine etor_d(etors_d)
- etors_d=0.0d0
- return
- end
-c----------------------------------------------------------------------------
-#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'
- logical lprn
-C Set lprn=.true. for debugging
- lprn=.false.
-c lprn=.true.
- etors=0.0D0
- do i=iphi_start,iphi_end
- etors_ii=0.0D0
- itori=itortyp(itype(i-2))
- itori1=itortyp(itype(i-1))
- phii=phi(i)
- gloci=0.0D0
-C 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
-C Lorentz terms
-C v1
-C E = SUM ----------------------------------- - v1
-C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
-C
- 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
-C 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
-c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
- enddo
-! 6/20/98 - dihedral angle constraints
- edihcnstr=0.0d0
-c 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
-cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
-cd & rad2deg*phi0(i), rad2deg*drange(i),
-cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
- enddo
-cd write (iout,*) 'edihcnstr',edihcnstr
- return
- end
-c----------------------------------------------------------------------------
- subroutine etor_d(etors_d)
-C 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'
- logical lprn
-C Set lprn=.true. for debugging
- lprn=.false.
-c lprn=.true.
- etors_d=0.0D0
- do i=iphid_start,iphid_end
- itori=itortyp(itype(i-2))
- itori1=itortyp(itype(i-1))
- itori2=itortyp(itype(i))
- iblock=1
- if (iabs(itype(i+1)).eq.20) iblock=2
- phii=phi(i)
- phii1=phi(i+1)
- gloci1=0.0D0
- gloci2=0.0D0
-C 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
- 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
- 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
- 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
-#endif
-c------------------------------------------------------------------------------
- subroutine eback_sc_corr(esccor)
-c 7/21/2007 Correlations between the backbone-local and side-chain-local
-c conformational states; temporarily implemented as differences
-c between UNRES torsional potentials (dependent on three types of
-c residues) and the torsional potentials dependent on all 20 types
-c of residues computed from AM1 energy surfaces of terminally-blocked
-c 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'
- logical lprn
-C Set lprn=.true. for debugging
- lprn=.false.
-c lprn=.true.
-c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
- esccor=0.0D0
- do i=iphi_start,iphi_end
- esccor_ii=0.0D0
- itori=itype(i-2)
- itori1=itype(i-1)
- phii=phi(i)
- gloci=0.0D0
- do j=1,nterm_sccor
- v1ij=v1sccor(j,itori,itori1)
- v2ij=v2sccor(j,itori,itori1)
- cosphi=dcos(j*phii)
- sinphi=dsin(j*phii)
- esccor=esccor+v1ij*cosphi+v2ij*sinphi
- gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
- enddo
- 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,
- & (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
- gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
- enddo
- return
- end
-c----------------------------------------------------------------------------
- subroutine multibody(ecorr)
-C This subroutine calculates multi-body contributions to energy following
-C the idea of Skolnick et al. If side chains I and J make a contact and
-C at the same time side chains I+1 and J+1 make a contact, an extra
-C 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- double precision gx(3),gx1(3)
- logical lprn
-
-C 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
- 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
-cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-cd & ' ishift=',ishift
-C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
-C 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
-c------------------------------------------------------------------------------
- double precision 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- double precision gx(3),gx1(3)
- logical lprn
- lprn=.false.
- eij=facont(jj,i)
- ekl=facont(kk,k)
-cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
-C Calculate the multi-body contribution to energy.
-C Calculate multi-body contributions to the gradient.
-cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
-cd & 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
-c------------------------------------------------------------------------------
- subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
-C 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"
- parameter (max_cont=maxconts)
- parameter (max_dim=26)
- integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
- double precision zapas(max_dim,maxconts,max_fg_procs),
- & zapas_recv(max_dim,maxconts,max_fg_procs)
- common /przechowalnia/ zapas
- integer status(MPI_STATUS_SIZE),req(maxconts*2),
- & status_array(MPI_STATUS_SIZE,maxconts*2)
-#endif
- include 'COMMON.SETUP'
- include 'COMMON.FFIELD'
- include 'COMMON.DERIV'
- include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.CONTROL'
- include 'COMMON.LOCAL'
- double precision gx(3),gx1(3),time00
- logical lprn,ldone
-
-C Set lprn=.true. for debugging
- lprn=.false.
-#ifdef MPI
- 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
-c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
-c & ntask_cont_to
-C Make the list of contacts to send to send to other procesors
-c write (iout,*) "limits",max0(iturn4_end-1,iatel_s),iturn3_end
-c call flush(iout)
- do i=iturn3_start,iturn3_end
-c write (iout,*) "make contact list turn3",i," num_cont",
-c & num_cont_hb(i)
- call add_hb_contact(i,i+2,iturn3_sent_local(1,i))
- enddo
- do i=iturn4_start,iturn4_end
-c write (iout,*) "make contact list turn4",i," num_cont",
-c & 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)
-c write (iout,*) "make contact list longrange",i,ii," num_cont",
-c & 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)
-c 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
-C 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
-c write (iout,*) "IRECV ended"
-c call flush(iout)
-C 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
-c write (iout,*) "ISEND ended"
-c write (iout,*) "number of requests (nn)",ireq
- call flush(iout)
- if (ireq.gt.0)
- & call MPI_Waitall(ireq,req,status_array,ierr)
-c write (iout,*)
-c & "Numbers of contacts to be received from other processors",
-c & (ncont_recv(i),i=1,ntask_cont_from)
-c call flush(iout)
-C Receive contacts
- ireq=0
- do ii=1,ntask_cont_from
- iproc=itask_cont_from(ii)
- nn=ncont_recv(ii)
-c write (iout,*) "Receiving",nn," contacts from processor",iproc,
-c & " 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)
-c write (iout,*) "ireq,req",ireq,req(ireq)
- endif
- enddo
-C Send the contacts to processors that need them
- do ii=1,ntask_cont_to
- iproc=itask_cont_to(ii)
- nn=ncont_sent(ii)
-c write (iout,*) nn," contacts to processor",iproc,
-c & " 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)
-c write (iout,*) "ireq,req",ireq,req(ireq)
-c do i=1,nn
-c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
-c enddo
- endif
- enddo
-c write (iout,*) "number of requests (contacts)",ireq
-c write (iout,*) "req",(req(i),i=1,4)
-c 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)
-c Flag the received contacts to prevent double-counting
- jj=-zapas_recv(2,i,iii)
-c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
-c 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
-C 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
-C 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)
-c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-c & ' jj=',jj,' kk=',kk
- 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
-C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
-C 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,j,i+1,j1,jj,kk,0.72D0,0.32D0)
- n_corr=n_corr+1
- else if (j1.eq.j) then
-C Contacts I-J and I-(J+1) occur simultaneously.
-C The system loses extra energy.
-c 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)
-c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-c & ' jj=',jj,' kk=',kk
- if (j1.eq.j+1) then
-C Contacts I-J and (I+1)-J occur simultaneously.
-C The system loses extra energy.
-c 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
-c------------------------------------------------------------------------------
- subroutine add_hb_contact(ii,jj,itask)
- implicit real*8 (a-h,o-z)
- include "DIMENSIONS"
- include "COMMON.IOUNITS"
- integer max_cont
- integer max_dim
- parameter (max_cont=maxconts)
- parameter (max_dim=26)
- include "COMMON.CONTACTS"
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- double precision zapas(max_dim,maxconts,max_fg_procs),
- & zapas_recv(max_dim,maxconts,max_fg_procs)
- common /przechowalnia/ zapas
- integer i,j,ii,jj,iproc,itask(4),nn
-c 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)
-c 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
-c------------------------------------------------------------------------------
- subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
- & n_corr1)
-C 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"
- parameter (max_cont=maxconts)
- parameter (max_dim=70)
- integer source,CorrelType,CorrelID,CorrelType1,CorrelID1,Error
- double precision zapas(max_dim,maxconts,max_fg_procs),
- & zapas_recv(max_dim,maxconts,max_fg_procs)
- common /przechowalnia/ zapas
- integer status(MPI_STATUS_SIZE),req(maxconts*2),
- & status_array(MPI_STATUS_SIZE,maxconts*2)
-#endif
- include 'COMMON.SETUP'
- include 'COMMON.FFIELD'
- include 'COMMON.DERIV'
- include 'COMMON.LOCAL'
- include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.CHAIN'
- include 'COMMON.CONTROL'
- double precision gx(3),gx1(3)
- integer num_cont_hb_old(maxres)
- logical lprn,ldone
- double precision eello4,eello5,eelo6,eello_turn6
- external eello4,eello5,eello6,eello_turn6
-C Set lprn=.true. for debugging
- lprn=.false.
- eturn6=0.0d0
-#ifdef MPI
- 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
-c write (iout,*) "ntask_cont_from",ntask_cont_from," ntask_cont_to",
-c & ntask_cont_to
-C Make the list of contacts to send to send to other procesors
- do i=iturn3_start,iturn3_end
-c write (iout,*) "make contact list turn3",i," num_cont",
-c & num_cont_hb(i)
- call add_hb_contact_eello(i,i+2,iturn3_sent_local(1,i))
- enddo
- do i=iturn4_start,iturn4_end
-c write (iout,*) "make contact list turn4",i," num_cont",
-c & 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)
-c write (iout,*) "make contact list longrange",i,ii," num_cont",
-c & 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)
-c 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
-C 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
-c write (iout,*) "IRECV ended"
-c call flush(iout)
-C 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
-c write (iout,*) "ISEND ended"
-c write (iout,*) "number of requests (nn)",ireq
- call flush(iout)
- if (ireq.gt.0)
- & call MPI_Waitall(ireq,req,status_array,ierr)
-c write (iout,*)
-c & "Numbers of contacts to be received from other processors",
-c & (ncont_recv(i),i=1,ntask_cont_from)
-c call flush(iout)
-C Receive contacts
- ireq=0
- do ii=1,ntask_cont_from
- iproc=itask_cont_from(ii)
- nn=ncont_recv(ii)
-c write (iout,*) "Receiving",nn," contacts from processor",iproc,
-c & " 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)
-c write (iout,*) "ireq,req",ireq,req(ireq)
- endif
- enddo
-C Send the contacts to processors that need them
- do ii=1,ntask_cont_to
- iproc=itask_cont_to(ii)
- nn=ncont_sent(ii)
-c write (iout,*) nn," contacts to processor",iproc,
-c & " 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)
-c write (iout,*) "ireq,req",ireq,req(ireq)
-c do i=1,nn
-c write(iout,'(2f5.0,4f10.5)')(zapas(j,i,ii),j=1,5)
-c enddo
- endif
- enddo
-c write (iout,*) "number of requests (contacts)",ireq
-c write (iout,*) "req",(req(i),i=1,4)
-c 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)
-c Flag the received contacts to prevent double-counting
- jj=-zapas_recv(2,i,iii)
-c write (iout,*) "iii",iii," i",i," ii",ii," jj",jj
-c 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
-C 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
-C 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
-C Calculate the local-electrostatic correlation terms
-c write (iout,*) "gradcorr5 in eello5 before loop"
-c do iii=1,nres
-c write (iout,'(i5,3f10.5)')
-c & iii,(gradcorr5(jjj,iii),jjj=1,3)
-c enddo
- do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
-c 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)
-c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
-c & ' jj=',jj,' kk=',kk
-c 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
-C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
-C 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)
-cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
-cd & ' 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
-cd write (iout,*) 'sred_geom=',sred_geom,
-cd & ' ekont=',ekont,' fprim=',fprimcont,
-cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
-cd write (iout,*) "g_contij",g_contij
-cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
-cd 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)
- 1 write (iout,'(a6,4i5,0pf7.3)')
- 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
-c write (iout,*) "gradcorr5 before eello5"
-c do iii=1,nres
-c write (iout,'(i5,3f10.5)')
-c & iii,(gradcorr5(jjj,iii),jjj=1,3)
-c enddo
- if (wcorr5.gt.0.0d0)
- & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
-c write (iout,*) "gradcorr5 after eello5"
-c do iii=1,nres
-c write (iout,'(i5,3f10.5)')
-c & iii,(gradcorr5(jjj,iii),jjj=1,3)
-c enddo
- if (energy_dec.and.wcorr5.gt.0.0d0)
- 1 write (iout,'(a6,4i5,0pf7.3)')
- 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
-cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
-cd 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
-cd 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)')
- 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
-cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
-cd & 'ecorr6=',ecorr6
-cd write (iout,'(4e15.5)') sred_geom,
-cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
-cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
-cd & 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
-cd 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)')
- 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
-cd 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
-c write (iout,*) "gradcorr5 in eello5"
-c do iii=1,nres
-c write (iout,'(i5,3f10.5)')
-c & iii,(gradcorr5(jjj,iii),jjj=1,3)
-c enddo
- return
- end
-c------------------------------------------------------------------------------
- subroutine add_hb_contact_eello(ii,jj,itask)
- implicit real*8 (a-h,o-z)
- include "DIMENSIONS"
- include "COMMON.IOUNITS"
- integer max_cont
- integer max_dim
- parameter (max_cont=maxconts)
- parameter (max_dim=70)
- include "COMMON.CONTACTS"
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- double precision zapas(max_dim,maxconts,max_fg_procs),
- & zapas_recv(max_dim,maxconts,max_fg_procs)
- common /przechowalnia/ zapas
- integer i,j,ii,jj,iproc,itask(4),nn
-c 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)
-c 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
-c------------------------------------------------------------------------------
- double precision 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- double precision gx(3),gx1(3)
- logical lprn
- 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)
-cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
-C Following 4 lines for diagnostics.
-cd ees0pkl=0.0D0
-cd ees0pij=1.0D0
-cd ees0mkl=0.0D0
-cd ees0mij=1.0D0
-c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
-c & 'Contacts ',i,j,
-c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
-c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
-c & 'gradcorr_long'
-C Calculate the multi-body contribution to energy.
-c ecorr=ecorr+ekont*ees
-C Calculate multi-body contributions to the gradient.
- coeffpees0pij=coeffp*ees0pij
- coeffmees0mij=coeffm*ees0mij
- coeffpees0pkl=coeffp*ees0pkl
- coeffmees0mkl=coeffm*ees0mkl
- do ll=1,3
-cgrad 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))
-cgrad 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
-c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
- enddo
-c write (iout,*)
-cgrad do m=i+1,j-1
-cgrad do ll=1,3
-cgrad gradcorr(ll,m)=gradcorr(ll,m)+
-cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
-cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
-cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
-cgrad enddo
-cgrad enddo
-cgrad do m=k+1,l-1
-cgrad do ll=1,3
-cgrad gradcorr(ll,m)=gradcorr(ll,m)+
-cgrad & ees*eij*gacont_hbr(ll,kk,k)-
-cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
-cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
-cgrad enddo
-cgrad enddo
-c write (iout,*) "ehbcorr",ekont*ees
- ehbcorr=ekont*ees
- return
- end
-#ifdef MOMENT
-C---------------------------------------------------------------------------
- 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
- & auxmat(2,2)
- 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
-#endif
-C---------------------------------------------------------------------------
- subroutine calc_eello(i,j,k,l,jj,kk)
-C
-C This subroutine computes matrices and vectors needed to calculate
-C the fourth-, fifth-, and sixth-order local-electrostatic terms.
-C
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.IOUNITS'
- include 'COMMON.CHAIN'
- include 'COMMON.DERIV'
- include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- include 'COMMON.FFIELD'
- double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
- & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
- logical lprn
- common /kutas/ lprn
-cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
-cd & ' jj=',jj,' kk=',kk
-cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
-cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
-cd 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
-C 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
-C A1 kernel(j+1) A2T
-cd do iii=1,2
-cd write (iout,'(3f10.5,5x,3f10.5)')
-cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
-cd 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))
-C 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
-C End 6-th order cumulants
-cd lprn=.false.
-cd if (lprn) then
-cd write (2,*) 'In calc_eello6'
-cd do iii=1,2
-cd write (2,*) 'iii=',iii
-cd do kkk=1,5
-cd write (2,*) 'kkk=',kkk
-cd do jjj=1,2
-cd write (2,'(3(2f10.5),5x)')
-cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
-cd enddo
-cd enddo
-cd enddo
-cd 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
-C 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))
-C 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
-C 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
-C AEAb1 and AEAb2
-C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
-C They are needed only when the fifth- or the sixth-order cumulants are
-C 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))
-C 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
-C End vectors
- else
-C 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
-C 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))
-C 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
-C 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
-C 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))
-C 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
-C 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
-C AEAb1 and AEAb2
-C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
-C They are needed only when the fifth- or the sixth-order cumulants are
-C 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))
-C 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
-C End vectors
- endif
- return
- end
-C---------------------------------------------------------------------------
- subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
- & KK,KKderg,AKA,AKAderg,AKAderx)
- implicit none
- integer nderg
- logical transp
- double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
- & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
- & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
- integer iii,kkk,lll
- integer jjj,mmm
- logical lprn
- 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
-cd if (lprn) write (2,*) 'In kernel'
- do kkk=1,5
-cd 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))
-cd if (lprn) then
-cd write (2,*) 'lll=',lll
-cd write (2,*) 'iii=1'
-cd do jjj=1,2
-cd write (2,'(3(2f10.5),5x)')
-cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
-cd enddo
-cd endif
- call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
- & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
-cd if (lprn) then
-cd write (2,*) 'lll=',lll
-cd write (2,*) 'iii=2'
-cd do jjj=1,2
-cd write (2,'(3(2f10.5),5x)')
-cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
-cd enddo
-cd endif
- enddo
- enddo
- return
- end
-C---------------------------------------------------------------------------
- double precision 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- double precision pizda(2,2),ggg1(3),ggg2(3)
-cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
-cd eello4=0.0d0
-cd return
-cd endif
-cd print *,'eello4:',i,j,k,l,jj,kk
-cd write (2,*) 'i',i,' j',j,' k',k,' l',l
-cd call checkint4(i,j,k,l,jj,kk,eel4_num)
-cold eij=facont_hb(jj,i)
-cold ekl=facont_hb(kk,k)
-cold ekont=eij*ekl
- eel4=-EAEA(1,1,1)-EAEA(2,2,1)
-cd 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)
-cd derx(lll,kkk,iii)=0.0d0
- enddo
- enddo
- enddo
-cd gcorr_loc(l-1)=0.0d0
-cd gcorr_loc(j-1)=0.0d0
-cd gcorr_loc(k-1)=0.0d0
-cd eel4=1.0d0
-cd write (iout,*)'Contacts have occurred for peptide groups',
-cd & i,j,' fcont:',eij,' eij',' and ',k,l,
-cd & ' 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
-cgrad ggg1(ll)=eel4*g_contij(ll,1)
-cgrad 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)
-cgrad 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
-cgrad 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
-cgrad do m=i+1,j-1
-cgrad do ll=1,3
-cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
-cgrad enddo
-cgrad enddo
-cgrad do m=k+1,l-1
-cgrad do ll=1,3
-cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
-cgrad enddo
-cgrad enddo
-cgrad do m=i+2,j2
-cgrad do ll=1,3
-cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
-cgrad enddo
-cgrad enddo
-cgrad do m=k+2,l2
-cgrad do ll=1,3
-cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
-cgrad enddo
-cgrad enddo
-cd do iii=1,nres-3
-cd write (2,*) iii,gcorr_loc(iii)
-cd enddo
- eello4=ekont*eel4
-cd write (2,*) 'ekont',ekont
-cd write (iout,*) 'eello4',ekont*eel4
- return
- end
-C---------------------------------------------------------------------------
- double precision 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
- double precision ggg1(3),ggg2(3)
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C C
-C Parallel chains C
-C C
-C o o o o C
-C /l\ / \ \ / \ / \ / C
-C / \ / \ \ / \ / \ / C
-C j| o |l1 | o | o| o | | o |o C
-C \ |/k\| |/ \| / |/ \| |/ \| C
-C \i/ \ / \ / / \ / \ C
-C o k1 o C
-C (I) (II) (III) (IV) C
-C C
-C eello5_1 eello5_2 eello5_3 eello5_4 C
-C C
-C Antiparallel chains C
-C C
-C o o o o C
-C /j\ / \ \ / \ / \ / C
-C / \ / \ \ / \ / \ / C
-C j1| o |l | o | o| o | | o |o C
-C \ |/k\| |/ \| / |/ \| |/ \| C
-C \i/ \ / \ / / \ / \ C
-C o k1 o C
-C (I) (II) (III) (IV) C
-C C
-C eello5_1 eello5_2 eello5_3 eello5_4 C
-C C
-C o denotes a local interaction, vertical lines an electrostatic interaction. C
-C C
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
-cd eello5=0.0d0
-cd return
-cd endif
-cd write (iout,*)
-cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
-cd & ' 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
-cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
-cd & 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
-cd eij=facont_hb(jj,i)
-cd ekl=facont_hb(kk,k)
-cd ekont=eij*ekl
-cd write (iout,*)'Contacts have occurred for peptide groups',
-cd & i,j,' fcont:',eij,' eij',' and ',k,l
-cd goto 1111
-C Contribution from the graph I.
-cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
-cd 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))
-C 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
-C 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
-c goto 1112
-c1111 continue
-C 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))
-C 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
-C 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
-cd goto 1112
-cd1111 continue
- if (l.eq.j+1) then
-cd goto 1110
-C Parallel orientation
-C 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))
-C 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)))
-C 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
-cd goto 1112
-C Contribution from graph IV
-cd1110 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))
-C 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)))
-C 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
-C Antiparallel orientation
-C Contribution from graph III
-c 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))
-C 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)))
-C 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
-cd goto 1112
-C 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))
-C 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)))
-C 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
-cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
-cd write (2,*) 'ijkl',i,j,k,l
-cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
-cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
-cd endif
-cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
-cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
-cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
-cd 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
-cd eij=1.0d0
-cd ekl=1.0d0
-cd ekont=1.0d0
-cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
-C 2/11/08 AL Gradients over DC's connecting interacting sites will be
-C summed up outside the subrouine as for the other subroutines
-C handling long-range interactions. The old code is commented out
-C with "cgrad" to keep track of changes.
- do ll=1,3
-cgrad ggg1(ll)=eel5*g_contij(ll,1)
-cgrad 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)
-c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
-c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
-c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
-c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
-c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
-c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
-c & gradcorr5ij,
-c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
-cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
-cgrad ghalf=0.5d0*ggg1(ll)
-cd 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
-cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
-cgrad ghalf=0.5d0*ggg2(ll)
-cd 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
-cd goto 1112
-cgrad do m=i+1,j-1
-cgrad do ll=1,3
-cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
-cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
-cgrad enddo
-cgrad enddo
-cgrad do m=k+1,l-1
-cgrad do ll=1,3
-cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
-cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
-cgrad enddo
-cgrad enddo
-c1112 continue
-cgrad do m=i+2,j2
-cgrad do ll=1,3
-cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
-cgrad enddo
-cgrad enddo
-cgrad do m=k+2,l2
-cgrad do ll=1,3
-cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
-cgrad enddo
-cgrad enddo
-cd do iii=1,nres-3
-cd write (2,*) iii,g_corr5_loc(iii)
-cd enddo
- eello5=ekont*eel5
-cd write (2,*) 'ekont',ekont
-cd write (iout,*) 'eello5',ekont*eel5
- return
- end
-c--------------------------------------------------------------------------
- double precision 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- include 'COMMON.FFIELD'
- double precision ggg1(3),ggg2(3)
-cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
-cd eello6=0.0d0
-cd return
-cd endif
-cd write (iout,*)
-cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
-cd & ' 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
-cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
-cd & 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
-cd eij=facont_hb(jj,i)
-cd ekl=facont_hb(kk,k)
-cd ekont=eij*ekl
-cd eij=1.0d0
-cd ekl=1.0d0
-cd 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
-C If turn contributions are considered, they will be handled separately.
- eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
-cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
-cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
-cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
-cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
-cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
-cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
-cd 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
-cgrad ggg1(ll)=eel6*g_contij(ll,1)
-cgrad ggg2(ll)=eel6*g_contij(ll,2)
-cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
-cgrad ghalf=0.5d0*ggg1(ll)
-cd 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
-cgrad ghalf=0.5d0*ggg2(ll)
-cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
-cd 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
-cd goto 1112
-cgrad do m=i+1,j-1
-cgrad do ll=1,3
-cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
-cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
-cgrad enddo
-cgrad enddo
-cgrad do m=k+1,l-1
-cgrad do ll=1,3
-cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
-cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
-cgrad enddo
-cgrad enddo
-cgrad1112 continue
-cgrad do m=i+2,j2
-cgrad do ll=1,3
-cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
-cgrad enddo
-cgrad enddo
-cgrad do m=k+2,l2
-cgrad do ll=1,3
-cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
-cgrad enddo
-cgrad enddo
-cd do iii=1,nres-3
-cd write (2,*) iii,g_corr6_loc(iii)
-cd enddo
- eello6=ekont*eel6
-cd write (2,*) 'ekont',ekont
-cd write (iout,*) 'eello6',ekont*eel6
- return
- end
-c--------------------------------------------------------------------------
- double precision function eello6_graph1(i,j,k,l,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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
- logical swap
- logical lprn
- common /kutas/ lprn
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C C
-C Parallel Antiparallel C
-C C
-C o o C
-C /l\ /j\ C
-C / \ / \ C
-C /| o | | o |\ C
-C \ j|/k\| / \ |/k\|l / C
-C \ / \ / \ / \ / C
-C o o o o C
-C i i C
-C C
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- 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))
-cd 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
-c----------------------------------------------------------------------------
- double precision function eello6_graph2(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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- logical swap
- double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(2),auxmat1(2,2)
- logical lprn
- common /kutas/ lprn
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C C
-C Parallel Antiparallel C
-C C
-C o o C
-C \ /l\ /j\ / C
-C \ / \ / \ / C
-C o| o | | o |o C
-C \ j|/k\| \ |/k\|l C
-C \ / \ \ / \ C
-C o o C
-C i i C
-C C
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
-C AL 7/4/01 s1 would occur in the sixth-order moment,
-C 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))
-cd 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
-c eello6_graph2=-s3
-C 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
-c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
- endif
-C 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
-c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
-C 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)
-c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
- endif
-C 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)
-c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
- endif
-C 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))
-cd 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
-c----------------------------------------------------------------------------
- double precision 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
- logical swap
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C C
-C Parallel Antiparallel C
-C C
-C o o C
-C /l\ / \ /j\ C
-C / \ / \ / \ C
-C /| o |o o| o |\ C
-C j|/k\| / |/k\|l / C
-C / \ / / \ / C
-C / o / o C
-C i i C
-C C
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C
-C 4/7/01 AL Component s1 was removed, because it pertains to the respective
-C 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))
-cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
-cd & "sum",-(s2+s3+s4)
-#ifdef MOMENT
- eello6_graph3=-(s1+s2+s3+s4)
-#else
- eello6_graph3=-(s2+s3+s4)
-#endif
-c eello6_graph3=-s4
-C 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)
-C 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)
-C 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
-c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
- enddo
- enddo
- enddo
- return
- end
-c----------------------------------------------------------------------------
- double precision 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- include 'COMMON.FFIELD'
- double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxmat1(2,2)
- logical swap
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C C
-C Parallel Antiparallel C
-C C
-C o o C
-C /l\ / \ /j\ C
-C / \ / \ / \ C
-C /| o |o o| o |\ C
-C \ j|/k\| \ |/k\|l C
-C \ / \ \ / \ C
-C o \ o \ C
-C i i C
-C C
-CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C
-C 4/7/01 AL Component s1 was removed, because it pertains to the respective
-C energy moment and not to the cluster cumulant.
-cd 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
-cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
-cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
-cd & ' 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))
-cd 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
-C 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
-cd 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
-C 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
-C 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
-C 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
-c----------------------------------------------------------------------------
- double precision 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'
-#ifdef MOMENT
- include 'COMMON.CONTACTS.MOMENT'
-#endif
- include 'COMMON.TORSION'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
- & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
- & ggg1(3),ggg2(3)
- double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
- & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
-C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
-C the respective energy moment and not to the cluster cumulant.
- s1=0.0d0
- s8=0.0d0
- s13=0.0d0
-c
- 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))
-cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
-cd write (2,*) 'i',i,' k',k,' j',j,' l',l
-cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
-cd eello6=0.0d0
-cd return
-cd endif
-cd write (iout,*)
-cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
-cd & ' and',k,l
-cd 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
-cd eij=1.0d0
-cd ekl=1.0d0
-cd ekont=1.0d0
- eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
-cd eello6_5=0.0d0
-cd 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
-c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
-c s1=0.0d0
-c s2=0.0d0
-c s8=0.0d0
-c s12=0.0d0
-c s13=0.0d0
- eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
-C 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))
-c s1d=0.0d0
-c s2d=0.0d0
-c s8d=0.0d0
-c s12d=0.0d0
-c s13d=0.0d0
- gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
-C 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
-c s1d=0.0d0
-c s2d=0.0d0
-c s8d=0.0d0
-c s12d=0.0d0
-c 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
-C 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
-c s1d=0.0d0
-c s2d=0.0d0
-c s8d=0.0d0
-C s12d=0.0d0
-c 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
-C 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
-c s1d=0.0d0
-c s2d=0.0d0
-c s8d=0.0d0
-c s12d=0.0d0
-c 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
-C 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))
-c s1d=0.0d0
-c s2d=0.0d0
-c s8d=0.0d0
-c s12d=0.0d0
-c 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
-cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
-cd & 16*eel_turn6_num
-cd 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
-cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
-cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
-cgrad ghalf=0.5d0*ggg1(ll)
-cd 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
-cgrad ghalf=0.5d0*ggg2(ll)
-cd 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
-cd goto 1112
-cgrad do m=i+1,j-1
-cgrad do ll=1,3
-cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
-cgrad enddo
-cgrad enddo
-cgrad do m=k+1,l-1
-cgrad do ll=1,3
-cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
-cgrad enddo
-cgrad enddo
-cgrad1112 continue
-cgrad do m=i+2,j2
-cgrad do ll=1,3
-cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
-cgrad enddo
-cgrad enddo
-cgrad do m=k+2,l2
-cgrad do ll=1,3
-cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
-cgrad enddo
-cgrad enddo
-cd do iii=1,nres-3
-cd write (2,*) iii,g_corr6_loc(iii)
-cd enddo
- eello_turn6=ekont*eel_turn6
-cd write (2,*) 'ekont',ekont
-cd write (2,*) 'eel_turn6',ekont*eel_turn6
- return
- end
-
-C-----------------------------------------------------------------------------
- double precision function scalar(u,v)
-!DIR$ INLINEALWAYS scalar
-#ifndef OSF
-cDEC$ ATTRIBUTES FORCEINLINE::scalar
-#endif
- implicit none
- double precision u(3),v(3)
-cd double precision sc
-cd integer i
-cd sc=0.0d0
-cd do i=1,3
-cd sc=sc+u(i)*v(i)
-cd enddo
-cd scalar=sc
-
- scalar=u(1)*v(1)+u(2)*v(2)+u(3)*v(3)
- return
- end
-crc-------------------------------------------------
- SUBROUTINE MATVEC2(A1,V1,V2)
-!DIR$ INLINEALWAYS MATVEC2
-#ifndef OSF
-cDEC$ ATTRIBUTES FORCEINLINE::MATVEC2
-#endif
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- DIMENSION A1(2,2),V1(2),V2(2)
-c DO 1 I=1,2
-c VI=0.0
-c DO 3 K=1,2
-c 3 VI=VI+A1(I,K)*V1(K)
-c Vaux(I)=VI
-c 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
-C---------------------------------------
- SUBROUTINE MATMAT2(A1,A2,A3)
-#ifndef OSF
-cDEC$ ATTRIBUTES FORCEINLINE::MATMAT2
-#endif
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- DIMENSION A1(2,2),A2(2,2),A3(2,2)
-c DIMENSION AI3(2,2)
-c DO J=1,2
-c A3IJ=0.0
-c DO K=1,2
-c A3IJ=A3IJ+A1(I,K)*A2(K,J)
-c enddo
-c A3(I,J)=A3IJ
-c enddo
-c 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
-
-c-------------------------------------------------------------------------
- double precision function scalar2(u,v)
-!DIR$ INLINEALWAYS scalar2
- implicit none
- double precision u(2),v(2)
- double precision sc
- integer i
- scalar2=u(1)*v(1)+u(2)*v(2)
- return
- end
-
-C-----------------------------------------------------------------------------
-
- subroutine transpose2(a,at)
-!DIR$ INLINEALWAYS transpose2
-#ifndef OSF
-cDEC$ ATTRIBUTES FORCEINLINE::transpose2
-#endif
- implicit none
- double precision a(2,2),at(2,2)
- 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
-c--------------------------------------------------------------------------
- subroutine transpose(n,a,at)
- implicit none
- integer n,i,j
- double precision a(n,n),at(n,n)
- do i=1,n
- do j=1,n
- at(j,i)=a(i,j)
- enddo
- enddo
- return
- end
-C---------------------------------------------------------------------------
- subroutine prodmat3(a1,a2,kk,transp,prod)
-!DIR$ INLINEALWAYS prodmat3
-#ifndef OSF
-cDEC$ ATTRIBUTES FORCEINLINE::prodmat3
-#endif
- implicit none
- integer i,j
- double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
- logical transp
-crc double precision auxmat(2,2),prod_(2,2)
-
- if (transp) then
-crc call transpose2(kk(1,1),auxmat(1,1))
-crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
-crc 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
-crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
-crc 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
-c call transpose2(a2(1,1),a2t(1,1))
-
-crc print *,transp
-crc print *,((prod_(i,j),i=1,2),j=1,2)
-crc print *,((prod(i,j),i=1,2),j=1,2)
-
- return
- end
-
projects / unres.git / blobdiff