+++ /dev/null
- subroutine etotal_long(energia)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-c
-c Compute the long-range slow-varying contributions to the energy
-c
-#ifndef ISNAN
- external proc_proc
-#ifdef WINPGI
-cMS$ATTRIBUTES C :: proc_proc
-#endif
-#endif
-
- include 'COMMON.IOUNITS'
- double precision energia(0:n_ene),energia1(0:n_ene+1)
- include 'COMMON.FFIELD'
- include 'COMMON.DERIV'
- include 'COMMON.INTERACT'
- include 'COMMON.SBRIDGE'
- include 'COMMON.CHAIN'
- include 'COMMON.VAR'
- call int_from_cart1(.false.)
-cd print '(a,i2)','Calling etotal ipot=',ipot
-cd print *,'nnt=',nnt,' nct=',nct
-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)
-cd print '(a)','Exit ELJ'
- goto 107
-C Lennard-Jones-Kihara potential (shifted).
- 102 call eljk(evdw)
- goto 107
-C Berne-Pechukas potential (dilated LJ, angular dependence).
- 103 call ebp(evdw)
- goto 107
-C Gay-Berne potential (shifted LJ, angular dependence).
- 104 call egb(evdw)
- goto 107
-C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
- 105 call egbv(evdw)
- 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 print *,"Processor",myrank," computed USCSC"
- call vec_and_deriv
-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) then
-#else
- if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
- & wturn3.gt.0d0.or.wturn4.gt.0d0) then
-#endif
- call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
- else
- ees=0
- evdw1=0
- eel_loc=0
- eello_turn3=0
- eello_turn4=0
- endif
- else
-c write (iout,*) "Soft-spheer ELEC potential"
- call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
- & eello_turn4)
- endif
-C
-C Calculate excluded-volume interaction energy between peptide groups
-C and side chains.
-C
- if (ipot.lt.6) then
- call escp(evdw2,evdw2_14)
- else
-c write (iout,*) "Soft-sphere SCP potential"
- call escp_soft_sphere(evdw2,evdw2_14)
- endif
-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)
-c write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
-c &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
- else
- ecorr=0.0d0
- ecorr5=0.0d0
- ecorr6=0.0d0
- eturn6=0.0d0
- endif
- if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
- call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
- endif
-C
-C Sum the energies
-C
-#ifdef SPLITELE
- etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
- & +wcorr*ecorr+wcorr5*ecorr5
- & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
- & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
-#else
- etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
- & +wcorr*ecorr+wcorr5*ecorr5
- & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
- & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
-#endif
- energia(0)=etot
- 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(12)=escloc
-c detecting NaNQ
-#ifdef ISNAN
-c if (isnan(etot)) energia(0)=1.0d+99
-#else
- i=0
-#ifdef WINPGI
- idumm=proc_proc(etot,i)
-#else
- call proc_proc(etot,i)
-#endif
-c if(i.eq.1)energia(0)=1.0d+99
-#endif
-C
-C Sum up the components of the Cartesian gradient.
-C
- return
-#ifdef SPLITELE
- do i=1,nct
- do j=1,3
- gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
- & welec*gelc(j,i)+wvdwpp*gvdwpp(j,i)+
- & wcorr*gradcorr(j,i)+
- & wel_loc*gel_loc(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)
- gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
- & wcorr*gradxorr(j,i)
- enddo
-#else
- do i=1,nct
- do j=1,3
- gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
- & welec*gelc(j,i)+
- & wcorr*gradcorr(j,i)+
- & wel_loc*gel_loc(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)
- gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
- & wcorr*gradxorr(j,i)
- enddo
-#endif
-cd print '(i3,9(1pe12.4))',i,(gvdwc(k,i),k=1,3),(gelc(k,i),k=1,3),
-cd & (gradc(k,i),k=1,3)
- enddo
-c write (iout,*) "Cartesian gradient"
-c write (iout,*) "gradcorr5"
-c do i=1,nres
-c write (iout,*) i,(gradcorr5(j,i),j=1,3)
-c enddo
-c write (iout,*) "gradcorr6"
-c do i=1,nres
-c write (iout,*) i,(gradcorr6(j,i),j=1,3)
-c enddo
-
- do i=1,nres-3
-cd write (iout,*) i,g_corr5_loc(i)
- gloc(i,icg)=wcorr*gcorr_loc(i)
- & +wcorr5*g_corr5_loc(i)
- & +wcorr6*g_corr6_loc(i)
- & +wturn4*gel_loc_turn4(i)
- & +wturn3*gel_loc_turn3(i)
- & +wturn6*gel_loc_turn6(i)
- & +wel_loc*gel_loc_loc(i)
- enddo
- return
- end
-c------------------------------------------------------------------------------
- subroutine etotal_short(energia)
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-c
-c Compute the short-range fast-varying contributions to the energy
-c
-#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.IOUNITS'
- double precision energia(0:n_ene)
- include 'COMMON.FFIELD'
- include 'COMMON.DERIV'
- include 'COMMON.INTERACT'
- include 'COMMON.SBRIDGE'
- include 'COMMON.CHAIN'
- include 'COMMON.VAR'
- if (modecalc.eq.12.or.modecalc.eq.14) then
-#ifdef MPI
- if (fg_rank.eq.0) call int_from_cart1(.false.)
-#else
- call int_from_cart1(.false.)
-#endif
- endif
-#ifdef MPI
- write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
- & " absolute rank",myrank," nfgtasks",nfgtasks
- call flush(iout)
- if (nfgtasks.gt.1) then
- time00=MPI_Wtime()
-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)
- write (iout,*) "Processor",myrank," BROADCAST iorder"
- call flush(iout)
-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
-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)
- endif
- write (iout,*),"Processor",myrank," BROADCAST weights"
- call MPI_Bcast(c(1,1),maxres6,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- write (iout,*) "Processor",myrank," BROADCAST c"
- call MPI_Bcast(dc(1,1),maxres6,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- write (iout,*) "Processor",myrank," BROADCAST dc"
- call MPI_Bcast(dc_norm(1,1),maxres6,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- write (iout,*) "Processor",myrank," BROADCAST dc_norm"
- call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- write (iout,*) "Processor",myrank," BROADCAST theta"
- call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- write (iout,*) "Processor",myrank," BROADCAST phi"
- call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- write (iout,*) "Processor",myrank," BROADCAST alph"
- call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- write (iout,*) "Processor",myrank," BROADCAST omeg"
- call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- write (iout,*) "Processor",myrank," BROADCAST vbld"
- call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
- time_Bcast=time_Bcast+MPI_Wtime()-time00
- write (iout,*) "Processor",myrank," BROADCAST vbld_inv"
- endif
- write (iout,*) 'Processor',myrank,
- & ' calling etotal_short ipot=',ipot
- call flush(iout)
- print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
-#endif
-c call int_from_cart1(.false.)
-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.
- call edis(ehpb)
-C
-C Calculate the virtual-bond-angle energy.
-C
- call ebend(ebe)
-C
-C Calculate the SC local energy.
-C
- call vec_and_deriv
- call esc(escloc)
-C
-C Calculate the virtual-bond torsional energy.
-C
- call etor(etors,edihcnstr)
-C
-C 6/23/01 Calculate double-torsional energy
-C
- call etor_d(etors_d)
- etot=wang*ebe+wtor*etors+wscloc*escloc+wtor_d*etors_d+wbond*estr
- & +edihcnstr+wstrain*ehpb+nss*ebr
- energia(0)=etot
- energia(11)=ebe
- energia(12)=escloc
- energia(13)=etors
- energia(14)=etors_d
- energia(15)=ehpb
- energia(17)=estr
-c detecting NaNQ
-#ifdef ISNAN
-c if (isnan(etot)) energia(0)=1.0d+99
-#else
- i=0
-#ifdef WINPGI
- idumm=proc_proc(etot,i)
-#else
- call proc_proc(etot,i)
-#endif
-c if(i.eq.1)energia(0)=1.0d+99
-#endif
-C
-C Sum up the components of the Cartesian gradient.
-C
- return
- do i=1,nct
- do j=1,3
-#ifdef CRYST_SC
- gradc(j,i,icg)=wbond*gradb(j,i)+wstrain*ghpbc(j,i)
- gradx(j,i,icg)=wbond*gradbx(j,i)+wstrain*ghpbx(j,i)
-#else
- gradc(j,i,icg)=wbond*gradb(j,i)+wstrain*ghpbc(j,i)+
- & +wscloc*gscloc(j,i)
- gradx(j,i,icg)=wbond*gradbx(j,i)+wstrain*ghpbx(j,i)
- & +wscloc*gsclocx(j,i)
-#endif
- enddo
- enddo
- return
- end
projects / unres.git / blobdiff