107 continue
C JUYONG for dfa test!
- call edfad(edfadis)
+ if (wdfa_dist.gt.0) call edfad(edfadis)
c print*, 'edfad is finished!', edfadis
- call edfat(edfator)
+ if (wdfa_tor.gt.0) call edfat(edfator)
c print*, 'edfat is finished!', edfator
- call edfan(edfanei)
+ if (wdfa_nei.gt.0) call edfan(edfanei)
c print*, 'edfan is finished!', edfanei
- call edfab(edfabet)
+ if (wdfa_beta.gt.0) call edfab(edfabet)
c print*, 'edfab is finished!', edfabet
C stop
C JUYONG
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
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
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.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.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.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.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.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
iii=ii
jjj=jj
endif
-cd write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj
+c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
+c & dhpb(i),dhpb1(i),forcon(i)
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. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
+ if (i.le.nss) then
+ if (ii.gt.nres
+ & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
+ endif
cd write (iout,*) "eij",eij
+ else if (ii.gt.nres .and. jj.gt.nres) then
+c Restraints from contact prediction
+ dd=dist(ii,jj)
+ if (dhpb1(i).gt.0.0d0) then
+ ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c write (iout,*) "beta nmr",
+c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ else
+ 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 write (iout,*) "beta reg",dd,waga*rdis*rdis
+C
+C Evaluate gradient.
+C
+ fac=waga*rdis/dd
+ endif
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
+ do j=1,3
+ ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+ ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+ enddo
+ do k=1,3
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+ enddo
else
C Calculate the distance between the two points and its difference from the
C target distance.
dd=dist(ii,jj)
+ if (dhpb1(i).gt.0.0d0) then
+ ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c write (iout,*) "alph nmr",
+c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ else
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 write (iout,*) "alpha reg",dd,waga*rdis*rdis
C
C Evaluate gradient.
C
fac=waga*rdis/dd
+ endif
cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
cd & ' waga=',waga,' fac=',fac
do j=1,3
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
-c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c write (iout,*) "EBACK_SC_COR",itau_start,itau_end
esccor=0.0D0
- do i=iphi_start,iphi_end
+ do i=itau_start,itau_end
esccor_ii=0.0D0
- itori=itype(i-2)
- itori1=itype(i-1)
+ isccori=isccortyp(itype(i-2))
+ isccori1=isccortyp(itype(i-1))
+c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
phii=phi(i)
+ do intertyp=1,3 !intertyp
+cc Added 09 May 2012 (Adasko)
+cc Intertyp means interaction type of backbone mainchain correlation:
+c 1 = SC...Ca...Ca...Ca
+c 2 = Ca...Ca...Ca...SC
+c 3 = SC...Ca...Ca...SCi
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)
+ if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
+ & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+ & (itype(i-1).eq.ntyp1)))
+ & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+ & .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
+ & .or.(itype(i).eq.ntyp1)))
+ & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+ & (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+ & (itype(i-3).eq.ntyp1)))) cycle
+ if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+ if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
+ & cycle
+ do j=1,nterm_sccor(isccori,isccori1)
+ v1ij=v1sccor(j,intertyp,isccori,isccori1)
+ v2ij=v2sccor(j,intertyp,isccori,isccori1)
+ cosphi=dcos(j*tauangle(intertyp,i))
+ sinphi=dsin(j*tauangle(intertyp,i))
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+c write (iout,*) "EBACK_SC_COR",i,esccor,intertyp
+ gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
if (lprn)
& write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
- & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,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
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
+ & (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
+ & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
+C gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+ enddo !intertyp
enddo
+
return
end
c----------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
double precision gx(3),gx1(3)
logical lprn
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.
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
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
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)
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
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.
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.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.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.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.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.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.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(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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.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.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
projects / unres.git / blobdiff