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,
weights_(17)=wbond
weights_(18)=scal14
weights_(21)=wsccor
- weights_(22)=wtube
+ weights_(22)=wliptran
+ weights_(25)=wtube
weights_(26)=wsaxs
weights_(28)=wdfa_dist
weights_(29)=wdfa_tor
wbond=weights(17)
scal14=weights(18)
wsccor=weights(21)
- wtube=weights(22)
+ wliptran=weights(22)
+ wtube=weights(25)
wsaxs=weights(26)
wdfa_dist=weights_(28)
wdfa_tor=weights_(29)
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
else
esccor=0.0d0
endif
+#ifdef FOURBODY
C print *,"PRZED MULIt"
c print *,"Processor",myrank," computed Usccorr"
C
c & n_corr1
c call flush(iout)
endif
+#endif
c print *,"Processor",myrank," computed Ucorr"
c write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
C print *,"przed lipidami"
if (wliptran.gt.0) then
call Eliptransfer(eliptran)
+ else
+ eliptran=0.0d0
endif
C print *,"za lipidami"
if (AFMlog.gt.0) then
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,
+#ifdef FOURBODY
& ecorr,wcorr,
- & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
- & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr,
+ & ecorr5,wcorr5,ecorr6,wcorr6,
+#endif
+ & eel_loc,wel_loc,eello_turn3,wturn3,
+ & eello_turn4,wturn4,
+#ifdef FOURBODY
+ & eello_turn6,wturn6,
+#endif
+ & esccor,wsccor,edihcnstr,
& ethetacnstr,ebr*nss,Uconst,wumb,eliptran,wliptran,Eafmforce,
& etube,wtube,esaxs,wsaxs,ehomology_constr,
& edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
& 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
& 'EHBP= ',1pE16.6,' WEIGHT=',1pE16.6,
& ' (SS bridges & dist. cnstr.)'/
+#ifdef FOURBODY
& 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
& 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
& 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+#endif
& 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
& 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
& 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+#ifdef FOURBODY
& 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+#endif
& 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
& 'EDIHC= ',1pE16.6,' (virtual-bond dihedral angle restraints)'/
& 'ETHETC=',1pE16.6,' (virtual-bond angle restraints)'/
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
& estr,wbond,ebe,wang,
& escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
+#ifdef FOURBODY
& ecorr,wcorr,
- & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
- & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr,
+ & ecorr5,wcorr5,ecorr6,wcorr6,
+#endif
+ & eel_loc,wel_loc,eello_turn3,wturn3,
+ & eello_turn4,wturn4,
+#ifdef FOURBODY
+ & eello_turn6,wturn6,
+#endif
+ & esccor,wsccor,edihcnstr,
& ethetacnstr,ebr*nss,Uconst,wumb,eliptran,wliptran,Eafmforc,
& etube,wtube,esaxs,wsaxs,ehomology_constr,
& edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
& 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
& 'EHBP= ',1pE16.6,' WEIGHT=',1pE16.6,
& ' (SS bridges & dist. restr.)'/
+#ifdef FOURBODY
& 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
& 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
& 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+#endif
& 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
& 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
& 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+#ifdef FOURBODY
& 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+#endif
& 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
& 'EDIHC= ',1pE16.6,' (virtual-bond dihedral angle restraints)'/
& 'ETHETC=',1pE16.6,' (virtual-bond angle restraints)'/
include 'COMMON.SBRIDGE'
include 'COMMON.NAMES'
include 'COMMON.IOUNITS'
+ include 'COMMON.SPLITELE'
+#ifdef FOURBODY
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+#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
+ & 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
C Change 12/1/95 to calculate four-body interactions
rij=xj*xj+yj*yj+zj*zj
rrij=1.0D0/rij
+ sqrij=dsqrt(rij)
+ sss1=sscale(sqrij,r_cut_int)
+ if (sss1.eq.0.0d0) cycle
+ sssgrad1=sscagrad(sqrij,r_cut_int)
+
c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
eps0ij=eps(itypi,itypj)
fac=rrij**expon2
cd & restyp(itypi),i,restyp(itypj),j,a(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)
- evdw=evdw+evdwij
+ evdw=evdw+sss1*evdwij
C
C Calculate the components of the gradient in DC and X
C
- fac=-rrij*(e1+evdwij)
+ fac=-rrij*(e1+evdwij)*sss1
+ & +evdwij*sssgrad1/sqrij/expon
gg(1)=xj*fac
gg(2)=yj*fac
gg(3)=zj*fac
cgrad enddo
cgrad enddo
C
+#ifdef FOURBODY
C 12/1/95, revised on 5/20/97
C
C Calculate the contact function. The ith column of the array JCONT will
cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
endif
endif
- enddo ! j
- enddo ! iint
+#endif
+c enddo ! j
+c enddo ! iint
C Change 12/1/95
+#ifdef FOURBODY
num_cont(i)=num_conti
+#endif
enddo ! i
do i=1,nct
do j=1,3
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.NAMES'
+ 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
+ & 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
e_augm=augm(itypi,itypj)*fac_augm
r_inv_ij=dsqrt(rrij)
rij=1.0D0/r_inv_ij
+ sss1=sscale(rij,r_cut_int)
+ if (sss1.eq.0.0d0) cycle
+ sssgrad1=sscagrad(rij,r_cut_int)
r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
fac=r_shift_inv**expon
C have you changed here?
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)
- evdw=evdw+evdwij
+ evdw=evdw+evdwij*sss1
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)
+ & +evdwij*sssgrad1*r_inv_ij/expon
gg(1)=xj*fac
gg(2)=yj*fac
gg(3)=zj*fac
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
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
+ include 'COMMON.SPLITELE'
integer icall
common /srutu/ icall
double precision evdw
- integer itypi,itypj,itypi1,iint,ind
- double precision eps0ij,epsi,sigm,fac,e1,e2,rrij,xi,yi,zi
+ 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
c double precision rrsave(maxdim)
logical lprn
evdw=0.0D0
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
cd rrij=rrsave(ind)
cd endif
rij=dsqrt(rrij)
+ sss1=sscale(1.0d0/rij,r_cut_int)
+ if (sss1.eq.0.0d0) cycle
+ sssgrad1=sscagrad(1.0d0/rij,r_cut_int)
C Calculate the angle-dependent terms of energy & contributions to derivatives.
call sc_angular
C Calculate whole angle-dependent part of epsilon and contributions
eps2der=evdwij*eps3rt
eps3der=evdwij*eps2rt
evdwij=evdwij*eps2rt*eps3rt
- evdw=evdw+evdwij
+ evdw=evdw+sss1*evdwij
if (lprn) then
sigm=dabs(aa/bb)**(1.0D0/6.0D0)
epsi=bb**2/aa
fac=-expon*(e1+evdwij)
sigder=fac/sigsq
fac=rrij*fac
+ & +evdwij*sssgrad1/sss1*rij
C Calculate radial part of the gradient
gg(1)=xj*fac
gg(2)=yj*fac
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
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)
- sss=sscale((1.0d0/rij)/sigma(itypi,itypj))
- sssgrad=sscagrad((1.0d0/rij)/sigma(itypi,itypj))
-
+ sss=sscale(1.0d0/rij,r_cut_int)
c write (iout,'(a7,4f8.3)')
c & "ssscale",sss,((1.0d0/rij)/sigma(itypi,itypj)),r_cut,rlamb
- if (sss.gt.0.0d0) then
+ if (sss.eq.0.0d0) cycle
+ sssgrad=sscagrad(1.0d0/rij,r_cut_int)
C Calculate angle-dependent terms of energy and contributions to their
C derivatives.
call sc_angular
& evdwij
endif
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
- & 'evdw',i,j,evdwij
+ if (energy_dec) write (iout,'(a,2i5,3f10.5)')
+ & 'r sss evdw',i,j,1.0d0/rij,sss,evdwij
C Calculate gradient components.
e1=e1*eps1*eps2rt**2*eps3rt**2
fac=rij*fac
c print '(2i4,6f8.4)',i,j,sss,sssgrad*
c & evdwij,fac,sigma(itypi,itypj),expon
- fac=fac+evdwij/sss*sssgrad/sigma(itypi,itypj)*rij
+ fac=fac+evdwij*sssgrad/sss*rij
c fac=0.0d0
C Calculate the radial part of the gradient
gg_lipi(3)=eps1*(eps2rt*eps2rt)
- &*(eps3rt*eps3rt)*sss/2.0d0*(faclip*faclip*
- & (aa_lip(itypi,itypj)-aa_aq(itypi,itypj))
- &+faclip*(bb_lip(itypi,itypj)-bb_aq(itypi,itypj)))
+ & *(eps3rt*eps3rt)*sss/2.0d0*(faclip*faclip*
+ & (aa_lip(itypi,itypj)-aa_aq(itypi,itypj))
+ & +faclip*(bb_lip(itypi,itypj)-bb_aq(itypi,itypj)))
gg_lipj(3)=ssgradlipj*gg_lipi(3)
gg_lipi(3)=gg_lipi(3)*ssgradlipi
C gg_lipi(3)=0.0d0
gg(2)=yj*fac
gg(3)=zj*fac
C Calculate angular part of the gradient.
+c call sc_grad_scale(sss)
call sc_grad
- endif
ENDIF ! dyn_ss
- enddo ! j
- enddo ! iint
+c enddo ! j
+c enddo ! iint
enddo ! i
C enddo ! zshift
C enddo ! yshift
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
+ include 'COMMON.SPLITELE'
integer xshift,yshift,zshift,subchap
integer icall
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,
& sslipj,ssgradlipj,ssgradlipi,dist_init,xj_safe,yj_safe,zj_safe,
- & xj_temp,yj_temp,zj_temp,dist_temp,sig,rij_shift,faclip
+ & xj_temp,yj_temp,zj_temp,dist_temp,sig,rij_shift,faclip,sssgrad1
double precision dist,sscale,sscagrad,sscagradlip,sscalelip
evdw=0.0D0
c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
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
dzj=dc_norm(3,nres+j)
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij)
+ sss=sscale(1.0d0/rij,r_cut_int)
+ if (sss.eq.0.0d0) cycle
+ sssgrad=sscagrad(1.0d0/rij,r_cut_int)
C Calculate angle-dependent terms of energy and contributions to their
C derivatives.
call sc_angular
fac=-expon*(e1+evdwij)*rij_shift
sigder=fac*sigder
fac=rij*fac-2*expon*rrij*e_augm
- fac=fac+evdwij/sss*sssgrad/sigma(itypi,itypj)*rij
+ fac=fac+(evdwij+e_augm)*sssgrad/sss*rij
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.
+c call sc_grad_scale(sss)
call sc_grad
- enddo ! j
- enddo ! iint
+c enddo ! j
+c enddo ! iint
enddo ! i
end
C-----------------------------------------------------------------------------
include 'COMMON.SBRIDGE'
include 'COMMON.NAMES'
include 'COMMON.IOUNITS'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
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
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
zj=zj_safe-zmedi
endif
rij=xj*xj+yj*yj+zj*zj
- sss=sscale(sqrt(rij))
- sssgrad=sscagrad(sqrt(rij))
+ sss=sscale(sqrt(rij),r_cut_int)
+ sssgrad=sscagrad(sqrt(rij),r_cut_int)
if (rij.lt.r0ijsq) then
evdw1ij=0.25d0*(rij-r0ijsq)**2
fac=rij-r0ijsq
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
c write(iout,*) "Macierz EUG",
c & eug(1,1,i-2),eug(1,2,i-2),eug(2,1,i-2),
c & eug(2,2,i-2)
+#ifdef FOURBODY
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
& then
call matmat2(CC(1,1,i-2),Ug(1,1,i-2),CUg(1,1,i-2))
call matvec2(Ctilde(1,1,i-1),obrot(1,i-2),Ctobr(1,i-2))
call matvec2(Dtilde(1,1,i-2),obrot2(1,i-2),Dtobr2(1,i-2))
endif
+#endif
else
do k=1,2
Ub2(k,i-2)=0.0d0
cd write (iout,*) 'mu1',mu1(:,i-2)
cd write (iout,*) 'mu2',mu2(:,i-2)
cd write (iout,*) 'mu',i-2,mu(:,i-2)
+#ifdef FOURBODY
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
& then
call matmat2(CC(1,1,i-1),Ugder(1,1,i-2),CUgder(1,1,i-2))
call matmat2(EUg(1,1,i-2),DD(1,1,i-1),EUgD(1,1,i-2))
call matmat2(EUgder(1,1,i-2),DD(1,1,i-1),EUgDder(1,1,i-2))
endif
+#endif
enddo
+#ifdef FOURBODY
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)
call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
enddo
endif
+#endif
#if defined(MPI) && defined(PARMAT)
#ifdef DEBUG
c if (fg_rank.eq.0) then
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)
+#ifdef FOURBODY
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_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
& MPI_MAT2,FG_COMM1,IERR)
endif
+#endif
#else
c Passes matrix info through the ring
isend=fg_rank1
& iprev,6600+irecv,FG_COMM,status,IERR)
c write (iout,*) "Gather PRECOMP12"
c call flush(iout)
+#ifdef FOURBODY
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,
& Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
& MPI_PRECOMP23(lenrecv),
& iprev,9900+irecv,FG_COMM,status,IERR)
+#endif
c write (iout,*) "Gather PRECOMP23"
c call flush(iout)
endif
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
+#ifdef FOURBODY
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+#endif
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
eello_turn3=0.0d0
eello_turn4=0.0d0
ind=0
+#ifdef FOURBODY
do i=1,nres
num_cont_hb(i)=0
enddo
+#endif
cd print '(a)','Enter EELEC'
cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
do i=1,nres
num_conti=0
call eelecij(i,i+2,ees,evdw1,eel_loc)
if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
+#ifdef FOURBODY
num_cont_hb(i)=num_conti
+#endif
enddo
do i=iturn4_start,iturn4_end
if (i.lt.1) cycle
zmedi=mod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
+#ifdef FOURBODY
num_conti=num_cont_hb(i)
+#endif
c write(iout,*) "JESTEM W PETLI"
call eelecij(i,i+3,ees,evdw1,eel_loc)
if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
& call eturn4(i,eello_turn4)
+#ifdef FOURBODY
num_cont_hb(i)=num_conti
+#endif
enddo ! i
C Loop over all neighbouring boxes
C do xshift=-1,1
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
c endif
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
+#ifdef FOURBODY
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
enddo ! i
C enddo ! zshift
C enddo ! yshift
end
C-------------------------------------------------------------------------------
subroutine eelecij(i,j,ees,evdw1,eel_loc)
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
#ifdef MPI
include "mpif.h"
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
+#ifdef FOURBODY
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+#endif
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
include 'COMMON.TIME1'
include 'COMMON.SPLITELE'
include 'COMMON.SHIELD'
- dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
+ double precision 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),gmuij1(4),gmuji1(4),
& gmuij2(4),gmuji2(4)
+ double precision dxi,dyi,dzi
+ double precision dx_normi,dy_normi,dz_normi,aux
+ integer j1,j2,lll,num_conti
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
+ integer k,i,j,iteli,itelj,kkk,l,kkll,m,isubchap,ilist,iresshield
+ double precision ael6i,rrmij,rmij,r0ij,fcont,fprimcont,ees0tmp
+ double precision ees,evdw1,eel_loc,aaa,bbb,ael3i
+ double precision dxj,dyj,dzj,dx_normj,dy_normj,dz_normj,xj,yj,zj,
+ & rij,r3ij,r6ij,cosa,cosb,cosg,fac,ev1,ev2,fac3,fac4,
+ & evdwij,el1,el2,eesij,ees0ij,facvdw,facel,fac1,ecosa,
+ & ecosb,ecosg,ury,urz,vry,vrz,facr,a22der,a23der,a32der,
+ & a33der,eel_loc_ij,cosa4,wij,cosbg1,cosbg2,ees0pij,
+ & ees0pij1,ees0mij,ees0mij1,fac3p,ees0mijp,ees0pijp,
+ & ecosa1,ecosb1,ecosg1,ecosa2,ecosb2,ecosg2,ecosap,ecosbp,
+ & ecosgp,ecosam,ecosbm,ecosgm,ghalf,rlocshield
+ double precision a22,a23,a32,a33,geel_loc_ij,geel_loc_ji
+ double precision dist_init,xj_safe,yj_safe,zj_safe,
+ & xj_temp,yj_temp,zj_temp,dist_temp,xmedi,ymedi,zmedi
+ double precision sscale,sscagrad,scalar
+
c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
#ifdef MOMENT
double precision scal_el /1.0d0/
C zj=zj-zmedi
rij=xj*xj+yj*yj+zj*zj
- sss=sscale(sqrt(rij))
- sssgrad=sscagrad(sqrt(rij))
+ sss=sscale(dsqrt(rij),r_cut_int)
+ if (sss.eq.0.0d0) return
+ sssgrad=sscagrad(dsqrt(rij),r_cut_int)
c if (sss.gt.0.0d0) then
rrmij=1.0D0/rij
rij=dsqrt(rij)
fac_shield(i)=1.0
fac_shield(j)=1.0
eesij=(el1+el2)
- ees=ees+eesij
+ ees=ees+eesij*sss
endif
evdw1=evdw1+evdwij*sss
cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
cd & xmedi,ymedi,zmedi,xj,yj,zj
if (energy_dec) then
- write (iout,'(a6,2i5,0pf7.3,2i5,3e11.3)')
- &'evdw1',i,j,evdwij
- &,iteli,itelj,aaa,evdw1,sss
- write (iout,'(a6,2i5,0pf7.3,2f8.3)') 'ees',i,j,eesij,
- &fac_shield(i),fac_shield(j)
+ write (iout,'(a6,2i5,0pf7.3,2i5,e11.3,3f10.5)')
+ & 'evdw1',i,j,evdwij,iteli,itelj,aaa,evdw1,sss,rij
+ write (iout,'(a6,2i5,0pf7.3,2f8.3)') 'ees',i,j,eesij,
+ & fac_shield(i),fac_shield(j)
endif
C
*
* Radial derivatives. First process both termini of the fragment (i,j)
*
- ggg(1)=facel*xj
- ggg(2)=facel*yj
- ggg(3)=facel*zj
+ aux=facel*sss+rmij*sssgrad*eesij
+ ggg(1)=aux*xj
+ ggg(2)=aux*yj
+ ggg(3)=aux*zj
if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
& (shield_mode.gt.0)) then
C print *,i,j
iresshield=shield_list(ilist,j)
do k=1,3
rlocshield=grad_shield_side(k,ilist,j)*eesij/fac_shield(j)
- & *2.0
+ & *2.0*sss
gshieldx(k,iresshield)=gshieldx(k,iresshield)+
& rlocshield
- & +grad_shield_loc(k,ilist,j)*eesij/fac_shield(j)*2.0
+ & +grad_shield_loc(k,ilist,j)*eesij/fac_shield(j)*2.0*sss
gshieldc(k,iresshield-1)=gshieldc(k,iresshield-1)+rlocshield
C & +grad_shield_loc(k,ilist,j)*eesij/fac_shield(j)
do k=1,3
gshieldc(k,i)=gshieldc(k,i)+
- & grad_shield(k,i)*eesij/fac_shield(i)*2.0
+ & grad_shield(k,i)*eesij/fac_shield(i)*2.0*sss
gshieldc(k,j)=gshieldc(k,j)+
- & grad_shield(k,j)*eesij/fac_shield(j)*2.0
+ & grad_shield(k,j)*eesij/fac_shield(j)*2.0*sss
gshieldc(k,i-1)=gshieldc(k,i-1)+
- & grad_shield(k,i)*eesij/fac_shield(i)*2.0
+ & grad_shield(k,i)*eesij/fac_shield(i)*2.0*sss
gshieldc(k,j-1)=gshieldc(k,j-1)+
- & grad_shield(k,j)*eesij/fac_shield(j)*2.0
+ & grad_shield(k,j)*eesij/fac_shield(j)*2.0*sss
enddo
endif
cgrad gelc(l,k)=gelc(l,k)+ggg(l)
cgrad enddo
cgrad enddo
- if (sss.gt.0.0) then
- ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
- ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
- ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
- else
- ggg(1)=0.0
- ggg(2)=0.0
- ggg(3)=0.0
- endif
+ facvdw=facvdw+sssgrad*rmij*evdwij
+ 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
cgrad enddo
#else
C MARYSIA
- facvdw=(ev1+evdwij)*sss
+ facvdw=(ev1+evdwij)
facel=(el1+eesij)
fac1=fac
- fac=-3*rrmij*(facvdw+facvdw+facel)
+ fac=-3*rrmij*(facvdw+facvdw+facel)*sss
+ & +(evdwij+eesij)*sssgrad*rrmij
erij(1)=xj*rmij
erij(2)=yj*rmij
erij(3)=zj*rmij
cd & (dcosg(k),k=1,3)
do k=1,3
ggg(k)=(ecosb*dcosb(k)+ecosg*dcosg(k))*
- & fac_shield(i)**2*fac_shield(j)**2
+ & fac_shield(i)**2*fac_shield(j)**2*sss
enddo
c do k=1,3
c ghalf=0.5D0*ggg(k)
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))
+ & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1))*sss
& *fac_shield(i)**2*fac_shield(j)**2
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))
+ & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1))*sss
& *fac_shield(i)**2*fac_shield(j)**2
gelc_long(k,j)=gelc_long(k,j)+ggg(k)
gelc_long(k,i)=gelc_long(k,i)-ggg(k)
C fac_shield(j)=0.6
endif
eel_loc_ij=eel_loc_ij
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
c if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
c & 'eelloc',i,j,eel_loc_ij
C Now derivative over eel_loc
& +a23*gmuij1(2)
& +a32*gmuij1(3)
& +a33*gmuij1(4))
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
c write(iout,*) "derivative over thatai"
c write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3),
c & a33*gmuij1(4)
& +a33*gmuij2(4)
gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
& geel_loc_ij*wel_loc
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
c Derivative over j residue
geel_loc_ji=a22*gmuji1(1)
gloc(nphi+j,icg)=gloc(nphi+j,icg)+
& geel_loc_ji*wel_loc
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
geel_loc_ji=
& +a22*gmuji2(1)
c & a33*gmuji2(4)
gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+
& geel_loc_ji*wel_loc
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
#endif
cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
& 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))
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
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))
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
+ aux=eel_loc_ij/sss*sssgrad*rmij
+ ggg(1)=aux*xj
+ ggg(2)=aux*yj
+ ggg(3)=aux*zj
do l=1,3
- ggg(l)=(agg(l,1)*muij(1)+
+ ggg(l)=ggg(l)+(agg(l,1)*muij(1)+
& agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4))
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
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)
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))
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
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))
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
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))
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
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))
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
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
+#ifdef FOURBODY
if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
& .and. num_conti.le.maxconts) then
c write (iout,*) i,j," entered corr"
C fac_shield(j)=0.6d0
endif
ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
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
gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
enddo
gggp(1)=gggp(1)+ees0pijp*xj
+ & +ees0p(num_conti,i)/sss*rmij*xj*sssgrad
gggp(2)=gggp(2)+ees0pijp*yj
+ & +ees0p(num_conti,i)/sss*rmij*yj*sssgrad
gggp(3)=gggp(3)+ees0pijp*zj
+ & +ees0p(num_conti,i)/sss*rmij*zj*sssgrad
gggm(1)=gggm(1)+ees0mijp*xj
+ & +ees0m(num_conti,i)/sss*rmij*xj*sssgrad
gggm(2)=gggm(2)+ees0mijp*yj
+ & +ees0m(num_conti,i)/sss*rmij*yj*sssgrad
gggm(3)=gggm(3)+ees0mijp*zj
+ & +ees0m(num_conti,i)/sss*rmij*zj*sssgrad
C Derivatives due to the contact function
gacont_hbr(1,num_conti,i)=fprimcont*xj
gacont_hbr(2,num_conti,i)=fprimcont*yj
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)
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
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)
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
gacontp_hb3(k,num_conti,i)=gggp(k)
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
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)
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
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)
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
gacontm_hb3(k,num_conti,i)=gggm(k)
- & *fac_shield(i)*fac_shield(j)
+ & *fac_shield(i)*fac_shield(j)*sss
enddo
C Diagnostics. Comment out or remove after debugging!
endif ! num_conti.le.maxconts
endif ! fcont.gt.0
endif ! j.gt.i+1
+#endif
if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
do k=1,4
do l=1,3
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
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
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)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.GEO'
include 'COMMON.VAR'
include 'COMMON.CONTROL'
include 'COMMON.SPLITELE'
integer xshift,yshift,zshift
- dimension ggg(3)
+ double precision ggg(3)
+ 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
+ double precision xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,
+ & dist_temp, dist_init
+ double precision sscale,sscagrad
evdw2=0.0D0
evdw2_14=0.0d0
c print *,boxxsize,boxysize,boxzsize,'wymiary pudla'
C do xshift=-1,1
C do yshift=-1,1
C do zshift=-1,1
- if (energy_dec) write (iout,*) "escp:",r_cut,rlamb
- do i=iatscp_s,iatscp_e
+ if (energy_dec) write (iout,*) "escp:",r_cut_int,rlamb
+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
c print *,xj,yj,zj,'polozenie j'
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
c print *,rrij
- sss=sscale(1.0d0/(dsqrt(rrij)))
+ sss=sscale(1.0d0/(dsqrt(rrij)),r_cut_int)
c print *,r_cut,1.0d0/dsqrt(rrij),sss,'tu patrz'
c if (sss.eq.0) print *,'czasem jest OK'
if (sss.le.0.0d0) cycle
- sssgrad=sscagrad(1.0d0/(dsqrt(rrij)))
+ sssgrad=sscagrad(1.0d0/(dsqrt(rrij)),r_cut_int)
fac=rrij**expon2
e1=fac*fac*aad(itypj,iteli)
e2=fac*bad(itypj,iteli)
endif
evdwij=e1+e2
evdw2=evdw2+evdwij*sss
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
- & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+ if (energy_dec) write (iout,'(a6,2i5,3f7.3,2i3,3e11.3)')
+ & 'evdw2',i,j,1.0d0/dsqrt(rrij),sss,
+ & evdwij,iteli,itypj,fac,aad(itypj,iteli),
& bad(itypj,iteli)
C
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
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
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,it,itype(i)
+ if (energy_dec) write (2,*) "i",i," itype",itype(i)," it",it,
+ & " escloc",sumene,escloc,it,itype(i)
c & ,zz,xx,yy
c#define DEBUG
#ifdef DEBUG
return
end
+#ifdef FOURBODY
c----------------------------------------------------------------------------
subroutine multibody(ecorr)
C This subroutine calculates multi-body contributions to energy following
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
double precision gx(3),gx1(3)
logical lprn
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.SHIELD'
double precision gx(3),gx1(3)
logical lprn
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.CONTROL'
include 'COMMON.LOCAL'
double precision gx(3),gx1(3),time00
parameter (max_cont=maxconts)
parameter (max_dim=26)
include "COMMON.CONTACTS"
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
double precision zapas(max_dim,maxconts,max_fg_procs),
& zapas_recv(max_dim,maxconts,max_fg_procs)
common /przechowalnia/ zapas
include 'COMMON.LOCAL'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.CHAIN'
include 'COMMON.CONTROL'
include 'COMMON.SHIELD'
parameter (max_cont=maxconts)
parameter (max_dim=70)
include "COMMON.CONTACTS"
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
double precision zapas(max_dim,maxconts,max_fg_procs),
& zapas_recv(max_dim,maxconts,max_fg_procs)
common /przechowalnia/ zapas
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.SHIELD'
include 'COMMON.CONTROL'
double precision gx(3),gx1(3)
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
cd write (2,*) 'eel_turn6',ekont*eel_turn6
return
end
-
C-----------------------------------------------------------------------------
+#endif
double precision function scalar(u,v)
!DIR$ INLINEALWAYS scalar
#ifndef OSF
projects / unres.git / blobdiff