#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
include 'COMMON.VAR'
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
- include 'COMMON.NAMES'
dimension ggg(3)
ehpb=0.0D0
cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
cd write(iout,*)'link_start=',link_start,' link_end=',link_end
-#ifdef DEBUG
- do i=1,nres
- write (iout,'(a4,2x,i4,3f10.5,5x,3f10.5)') restyp(itype(i)),i,
- & (c(j,i),j=1,3),(c(j,i+nres),j=1,3)
- enddo
-#endif
if (link_end.eq.0) return
do i=link_start,link_end
C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
iii=ii
jjj=jj
endif
-#ifdef DEBUG
- write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
- & dhpb(i),dhpb1(i),forcon(i)
-#endif
+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 (.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)
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
-#ifdef DEBUG
- write (iout,*) "beta nmr",
- & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
-#endif
+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)
waga=forcon(i)
C Calculate the contribution to energy.
ehpb=ehpb+waga*rdis*rdis
-#ifdef DEBUG
- write (iout,*) "beta reg",dd,waga*rdis*rdis
-#endif
+c write (iout,*) "beta reg",dd,waga*rdis*rdis
C
C Evaluate gradient.
C
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
-#ifdef DEBUG
- write (iout,*) "alph nmr",
- & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
-#endif
+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
-#ifdef DEBUG
- write (iout,*) "alpha reg",dd,waga*rdis*rdis
-#endif
+c write (iout,*) "alpha reg",dd,waga*rdis*rdis
C
C Evaluate gradient.
C
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,
etheta=0.0D0
c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
do i=ithet_start,ithet_end
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+ &(itype(i).eq.ntyp1)) cycle
dethetai=0.0d0
dephii=0.0d0
dephii1=0.0d0
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3) then
+ if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
enddo
else
phii=0.0d0
- ityp1=nthetyp+1
+ ityp1=ithetyp(itype(i-2))
do k=1,nsingle
cosph1(k)=0.0d0
sinph1(k)=0.0d0
enddo
endif
- if (i.lt.nres) then
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
esccor=esccor+v1ij*cosphi+v2ij*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 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
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projects / unres.git / blobdiff