include 'COMMON.SPLITELE'
include 'COMMON.TORCNSTR'
include 'COMMON.SAXS'
+ include 'COMMON.MD'
double precision evdw,evdw1,evdw2,evdw2_14,ees,eel_loc,
& eello_turn3,eello_turn4,edfadis,estr,ehpb,ebe,ethetacnstr,
& escloc,etors,edihcnstr,etors_d,esccor,ecorr,ecorr5,ecorr6,eturn6,
time_Bcastw=time_Bcastw+MPI_Wtime()-time00
c call chainbuild_cart
endif
-#ifndef DFA
- edfadis=0.0d0
- edfator=0.0d0
- edfanei=0.0d0
- edfabet=0.0d0
-#endif
+ if (nfgtasks.gt.1) then
+ call MPI_Bcast(itime_mat,1,MPI_INT,king,FG_COMM,IERROR)
+ endif
+ if (mod(itime_mat,imatupdate).eq.0) then
+ call make_SCp_inter_list
+ call make_SCSC_inter_list
+ call make_pp_inter_list
+ call make_pp_vdw_inter_list
+ endif
c print *,'Processor',myrank,' calling etotal ipot=',ipot
c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
#else
#ifdef TIMING
time00=MPI_Wtime()
#endif
+
+#ifndef DFA
+ edfadis=0.0d0
+ edfator=0.0d0
+ edfanei=0.0d0
+ edfabet=0.0d0
+#endif
C
C Compute the side-chain and electrostatic interaction energy
C
#endif
double precision gg(3)
double precision evdw,evdwij
- integer i,j,k,itypi,itypj,itypi1,num_conti,iint
+ integer i,j,k,itypi,itypj,itypi1,num_conti,iint,ikont
double precision xi,yi,zi,xj,yj,zj,rij,eps0ij,fac,e1,e2,rrij,
& sigij,r0ij,rcut,sqrij,sss1,sssgrad1
double precision fcont,fprimcont
double precision sscale,sscagrad
c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
- do i=iatsc_s,iatsc_e
+c do i=iatsc_s,iatsc_e
+ do ikont=g_listscsc_start,g_listscsc_end
+ i=newcontlisti(ikont)
+ j=newcontlistj(ikont)
itypi=iabs(itype(i))
if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
C
C Calculate SC interaction energy.
C
- do iint=1,nint_gr(i)
+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)
+c do j=istart(i,iint),iend(i,iint)
itypj=iabs(itype(j))
if (itypj.eq.ntyp1) cycle
xj=c(1,nres+j)-xi
endif
endif
#endif
- enddo ! j
- enddo ! iint
+c enddo ! j
+c enddo ! iint
C Change 12/1/95
#ifdef FOURBODY
num_cont(i)=num_conti
include 'COMMON.SPLITELE'
double precision gg(3)
double precision evdw,evdwij
- integer i,j,k,itypi,itypj,itypi1,iint
+ integer i,j,k,itypi,itypj,itypi1,iint,ikont
double precision xi,yi,zi,xj,yj,zj,rij,eps0ij,fac,e1,e2,rrij,
& fac_augm,e_augm,r_inv_ij,r_shift_inv,sss1,sssgrad1
logical scheck
double precision sscale,sscagrad
c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
- do i=iatsc_s,iatsc_e
+c do i=iatsc_s,iatsc_e
+ do ikont=g_listscsc_start,g_listscsc_end
+ i=newcontlisti(ikont)
+ j=newcontlistj(ikont)
itypi=iabs(itype(i))
if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
C
C Calculate SC interaction energy.
C
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
+c do iint=1,nint_gr(i)
+c do j=istart(i,iint),iend(i,iint)
itypj=iabs(itype(j))
if (itypj.eq.ntyp1) cycle
xj=c(1,nres+j)-xi
cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
cgrad enddo
cgrad enddo
- enddo ! j
- enddo ! iint
+c enddo ! j
+c enddo ! iint
enddo ! i
do i=1,nct
do j=1,3
integer icall
common /srutu/ icall
double precision evdw
- integer itypi,itypj,itypi1,iint,ind
+ integer itypi,itypj,itypi1,iint,ind,ikont
double precision eps0ij,epsi,sigm,fac,e1,e2,rrij,xi,yi,zi,
& sss1,sssgrad1
double precision sscale,sscagrad
lprn=.false.
c endif
ind=0
- do i=iatsc_s,iatsc_e
+c do i=iatsc_s,iatsc_e
+ do ikont=g_listscsc_start,g_listscsc_end
+ i=newcontlisti(ikont)
+ j=newcontlistj(ikont)
itypi=iabs(itype(i))
if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
C
C Calculate SC interaction energy.
C
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
+c do iint=1,nint_gr(i)
+c do j=istart(i,iint),iend(i,iint)
ind=ind+1
itypj=iabs(itype(j))
if (itypj.eq.ntyp1) cycle
C Calculate the angular part of the gradient and sum add the contributions
C to the appropriate components of the Cartesian gradient.
call sc_grad
- enddo ! j
- enddo ! iint
+! enddo ! j
+! enddo ! iint
enddo ! i
c stop
return
logical lprn
integer xshift,yshift,zshift,subchap
double precision evdw
- integer itypi,itypj,itypi1,iint,ind
+ integer itypi,itypj,itypi1,iint,ind,ikont
double precision eps0ij,epsi,sigm,fac,e1,e2,rrij,xi,yi,zi
double precision fracinbuf,sslipi,evdwij_przed_tri,sig0ij,
& sslipj,ssgradlipj,ssgradlipi,dist_init,xj_safe,yj_safe,zj_safe,
C do xshift=-1,1
C do yshift=-1,1
C do zshift=-1,1
- do i=iatsc_s,iatsc_e
+c do i=iatsc_s,iatsc_e
+ do ikont=g_listscsc_start,g_listscsc_end
+ i=newcontlisti(ikont)
+ j=newcontlistj(ikont)
itypi=iabs(itype(i))
if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
C
C Calculate SC interaction energy.
C
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
+c do iint=1,nint_gr(i)
+c do j=istart(i,iint),iend(i,iint)
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
c write(iout,*) "PRZED ZWYKLE", evdwij
endif
if (energy_dec) write (iout,'(a,2i5,3f10.5)')
- & 'r sss evdw',i,j,rij,sss,evdwij
+ & 'r sss evdw',i,j,1.0d0/rij,sss,evdwij
C Calculate gradient components.
e1=e1*eps1*eps2rt**2*eps3rt**2
c call sc_grad_scale(sss)
call sc_grad
ENDIF ! dyn_ss
- enddo ! j
- enddo ! iint
+c enddo ! j
+c enddo ! iint
enddo ! i
C enddo ! zshift
C enddo ! yshift
common /srutu/ icall
logical lprn
double precision evdw
- integer itypi,itypj,itypi1,iint,ind
+ integer itypi,itypj,itypi1,iint,ind,ikont
double precision eps0ij,epsi,sigm,fac,e1,e2,rrij,r0ij,
& xi,yi,zi,fac_augm,e_augm
double precision fracinbuf,sslipi,evdwij_przed_tri,sig0ij,
lprn=.false.
c if (icall.eq.0) lprn=.true.
ind=0
- do i=iatsc_s,iatsc_e
+c do i=iatsc_s,iatsc_e
+ do ikont=g_listscsc_start,g_listscsc_end
+ i=newcontlisti(ikont)
+ j=newcontlistj(ikont)
itypi=iabs(itype(i))
if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
C
C Calculate SC interaction energy.
C
- do iint=1,nint_gr(i)
- do j=istart(i,iint),iend(i,iint)
+c do iint=1,nint_gr(i)
+c do j=istart(i,iint),iend(i,iint)
ind=ind+1
itypj=iabs(itype(j))
if (itypj.eq.ntyp1) cycle
C Calculate angular part of the gradient.
c call sc_grad_scale(sss)
call sc_grad
- enddo ! j
- enddo ! iint
+c enddo ! j
+c enddo ! iint
enddo ! i
end
C-----------------------------------------------------------------------------
dimension gg(3)
cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
evdw=0.0D0
- do i=iatsc_s,iatsc_e
+c do i=iatsc_s,iatsc_e
+ do ikont=g_listscsc_start,g_listscsc_end
+ i=newcontlisti(ikont)
+ j=newcontlistj(ikont)
itypi=iabs(itype(i))
if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
C
C Calculate SC interaction energy.
C
- do iint=1,nint_gr(i)
+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)
+c do j=istart(i,iint),iend(i,iint)
itypj=iabs(itype(j))
if (itypj.eq.ntyp1) cycle
xj=c(1,nres+j)-xi
cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
cgrad enddo
cgrad enddo
- enddo ! j
- enddo ! iint
+c enddo ! j
+c enddo ! iint
enddo ! i
return
end
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
CTU KURWA
- do i=iatel_s,iatel_e
+c do i=iatel_s,iatel_e
+ do ikont=g_listpp_start,g_listpp_end
+ i=newcontlistppi(ikont)
+ j=newcontlistppj(ikont)
C do i=75,75
c if (i.le.1) cycle
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
num_conti=num_cont_hb(i)
#endif
C I TU KURWA
- do j=ielstart(i),ielend(i)
+c do j=ielstart(i),ielend(i)
C do j=16,17
C write (iout,*) i,j
C if (j.le.1) cycle
c & .or.itype(j-1).eq.ntyp1
&) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
- enddo ! j
+c enddo ! j
#ifdef FOURBODY
num_cont_hb(i)=num_conti
#endif
C do xshift=-1,1
C do yshift=-1,1
C do zshift=-1,1
- do i=iatscp_s,iatscp_e
+c do i=iatscp_s,iatscp_e
+ do ikont=g_listscp_start,g_listscp_end
+ i=newcontlistscpi(ikont)
+ j=newcontlistscpj(ikont)
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
iteli=itel(i)
xi=0.5D0*(c(1,i)+c(1,i+1))
C xi=xi+xshift*boxxsize
C yi=yi+yshift*boxysize
C zi=zi+zshift*boxzsize
- do iint=1,nscp_gr(i)
+c do iint=1,nscp_gr(i)
- do j=iscpstart(i,iint),iscpend(i,iint)
+c do j=iscpstart(i,iint),iscpend(i,iint)
if (itype(j).eq.ntyp1) cycle
itypj=iabs(itype(j))
C Uncomment following three lines for SC-p interactions
gvdwc_scpp(k,i)=gvdwc_scpp(k,i)-ggg(k)
gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
enddo
- enddo
+c enddo
- enddo ! iint
+c enddo ! iint
enddo ! i
C enddo !zshift
C enddo !yshift
include 'COMMON.SPLITELE'
integer xshift,yshift,zshift
double precision ggg(3)
- integer i,iint,j,k,iteli,itypj,subchap
+ integer i,iint,j,k,iteli,itypj,subchap,ikont
double precision xi,yi,zi,xj,yj,zj,rrij,sss1,sssgrad1,
& fac,e1,e2,rij
double precision evdw2,evdw2_14,evdwij
C do yshift=-1,1
C do zshift=-1,1
if (energy_dec) write (iout,*) "escp:",r_cut_int,rlamb
- do i=iatscp_s,iatscp_e
+c do i=iatscp_s,iatscp_e
+ do ikont=g_listscp_start,g_listscp_end
+ i=newcontlistscpi(ikont)
+ j=newcontlistscpj(ikont)
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
iteli=itel(i)
xi=0.5D0*(c(1,i)+c(1,i+1))
c & (zi.lt.((zshift-0.5d0)*boxzsize))) then
c go to 136
c endif
- do iint=1,nscp_gr(i)
+c do iint=1,nscp_gr(i)
- do j=iscpstart(i,iint),iscpend(i,iint)
+c do j=iscpstart(i,iint),iscpend(i,iint)
itypj=iabs(itype(j))
if (itypj.eq.ntyp1) cycle
C Uncomment following three lines for SC-p interactions
gvdwc_scp(k,j)=gvdwc_scp(k,j)+ggg(k)
enddo
c endif !endif for sscale cutoff
- enddo ! j
+c enddo ! j
- enddo ! iint
+c enddo ! iint
enddo ! i
c enddo !zshift
c enddo !yshift
projects / unres.git / blobdiff