#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+welec*fact(1)*ees+wvdwpp*evdw1
& +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
#else
etot=wsc*evdw+wscp*evdw2+welec*fact(1)*(ees+evdw1)
& +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
energia(18)=estr
energia(19)=esccor
energia(20)=edihcnstr
+cc if (dyn_ss) call dyn_set_nss
c detecting NaNQ
i=0
#ifdef WINPGI
& +wturn4*fact(3)*gel_loc_turn4(i)
& +wturn3*fact(2)*gel_loc_turn3(i)
& +wturn6*fact(5)*gel_loc_turn6(i)
- & +wel_loc*fact(2)*gel_loc_loc(i)+
+ & +wel_loc*fact(2)*gel_loc_loc(i)
& +wsccor*fact(1)*gsccor_loc(i)
enddo
endif
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
+ include 'COMMON.SBRIDGE'
logical lprn
common /srutu/icall
integer icant
C
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
+ IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+ call dyn_ssbond_ene(i,j,evdwij)
+ evdw=evdw+evdwij
+c if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+c & 'evdw',i,j,evdwij,' ss'
+ ELSE
ind=ind+1
itypj=itype(j)
dscj_inv=vbld_inv(j+nres)
C Calculate angular part of the gradient.
call sc_grad
endif
+ ENDIF ! SSBOND
enddo ! j
enddo ! iint
enddo ! i
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
+ include 'COMMON.SBRIDGE'
common /srutu/ icall
logical lprn
integer icant
C
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
+C in case of diagnostics write (iout,*) "TU SZUKAJ",i,j,dyn_ss_mask(i),dyn_ss_mask(j)
+ IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+ call dyn_ssbond_ene(i,j,evdwij)
+ evdw=evdw+evdwij
+c if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+c & 'evdw',i,j,evdwij,' ss'
+ ELSE
ind=ind+1
itypj=itype(j)
dscj_inv=vbld_inv(j+nres)
C Calculate angular part of the gradient.
call sc_grad
endif
+ ENDIF ! dyn_ss
enddo ! j
enddo ! iint
enddo ! i
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 (.not.dyn_ss .and. i.le.nss) then
+C 15/02/13 CC dynamic SSbond - additional check
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
cd write (iout,*) "eij",eij
+ endif
else if (ii.gt.nres .and. jj.gt.nres) then
c Restraints from contact prediction
dd=dist(ii,jj)
deltat12=om2-om1+2.0d0
cosphi=om12-om1*om2
eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
- & +akct*deltad*deltat12
+ & +akct*deltad*deltat12+ebr
& +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 lprn=.true.
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
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))
phii=phi(i)
+cccc Added 9 May 2012
+cc Tauangle is torsional engle depending on the value of first digit
+c(see comment below)
+cc Omicron is flat angle depending on the value of first digit
+c(see comment below)
+
+
+ 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.21).or.
+ & (itype(i-1).eq.21)))
+ & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+ & .or.(itype(i-2).eq.21)))
+ & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+ & (itype(i-1).eq.21)))) cycle
+ if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
+ if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+ & 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+fact*j*(v2ij*cosphi-v1ij*sinphi)
+#ifdef DEBUG
+ esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
+#endif
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+ gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
+c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
+c &gloc_sc(intertyp,i-3,icg)
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)=gloci
+ & (v1sccor(j,intertyp,itori,itori1),j=1,6)
+ & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
+ gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+ enddo !intertyp
enddo
+
return
end
c------------------------------------------------------------------------------
C Set lprn=.true. for debugging
lprn=.false.
eturn6=0.0d0
+ ecorr6=0.0d0
#ifdef MPL
n_corr=0
n_corr1=0
cd write(2,*)'ijkl',i,j,i+1,j1
if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.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,j,i+1,j1,jj,kk)
-cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
-cd & 'ecorr6=',ecorr6
+c write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
+c ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk)
+c write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
+c & 'ecorr6=',ecorr6, wcorr6
cd write (iout,'(4e15.5)') sred_geom,
cd & dabs(eello4(i,j,i+1,j1,jj,kk)),
cd & dabs(eello5(i,j,i+1,j1,jj,kk)),
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
projects / unres.git / blobdiff