! print *,i,vbld(i),"vbld(i)"
vbld_inv(i)=1.0d0/vbld(i)
vbld(nres+i)=dist(nres+i,i)
- if (itype(i,1).ne.10) then
+ if ((itype(i,1).ne.10).and.(molnum(i).ne.5)) then
vbld_inv(nres+i)=1.0d0/vbld(nres+i)
else
vbld_inv(nres+i)=0.0d0
dxi=dc_norm(1,nres+i)
dyi=dc_norm(2,nres+i)
dzi=dc_norm(3,nres+i)
+ print *,i,itypi,"sc_move"
dsci_inv=dsc_inv(itypi)
!
do iint=1,nint_gr(i)
if (itype(j,molnum(j)).eq.ntyp1_molec(molnum(j))) cycle
ind=ind+1
itypj=iabs(itype(j,molnum(j)))
+ print *,j,itypj,"sc_move"
+
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
+gloc(i-1,icg)*dphi(j,2,i+2)+ &
gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+ &
gloc(nres+i-3,icg)*dtheta(j,1,i+2)
- if(itype(i,1).ne.10) then
+ if((itype(i,1).ne.10).and.(molnum(nres-1).ne.5)) then
gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+ &
gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
endif
dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres) &
+gloc(2*nres-6,icg)* &
dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
- if(itype(nres-2,1).ne.10) then
+ if((itype(nres-2,1).ne.10).and.(molnum(nres-1).ne.5)) then
gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)* &
dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)* &
domega(j,2,nres-2)
endif
- if(itype(nres-1,1).ne.10) then
+ if((itype(nres-1,1).ne.10).and.(molnum(nres-1).ne.5)) then
gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)* &
dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)* &
domega(j,1,nres-1)
endif
! Settind dE/ddnres-1
!#define DEBUG
-#ifdef DEBUG
- j=1
- write(iout,*)"in int to carta",nres-1,gcart(j,nres-1),gloc(nres-3,icg),dphi(j,3,nres), &
- gloc(2*nres-5,icg),dtheta(j,2,nres)
+!#ifdef DEBUG
+! j=1
+! write(iout,*)"in int to carta",nres-1,gcart(j,nres-1),gloc(nres-3,icg),dphi(j,3,nres), &
+! gloc(2*nres-5,icg),dtheta(j,2,nres)
-#endif
+!#endif
!#undef DEBUG
do j=1,3
gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+ &
gloc(2*nres-5,icg)*dtheta(j,2,nres)
!#define DEBUG
-#ifdef DEBUG
- write(iout,*)"in int to cartb",nres-1,gcart(j,nres-1),gloc(nres-3,icg),dphi(j,3,nres), &
- gloc(2*nres-5,icg),dtheta(j,2,nres)
-
-#endif
+!#ifdef DEBUG
+! write(iout,*)"in int to cartb",nres-1,gcart(j,nres-1),gloc(nres-3,icg),dphi(j,3,nres), &
+! gloc(2*nres-5,icg),dtheta(j,2,nres)
+!
+!#endif
!#undef DEBUG
- if(itype(nres-1,1).ne.10) then
+ if((itype(nres-1,1).ne.10).and.(molnum(nres-1).ne.5)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)* &
dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)* &
domega(j,2,nres-1)
!#define DEBUG
-#ifdef DEBUG
- write(iout,*)"in int to cart2",i,gcart(j,nres-1),gloc(ialph(nres-1,1),icg)* &
- dalpha(j,2,nres-1),gloc(ialph(nres-1,1)+nside,icg), &
- domega(j,2,nres-1)
+!#ifdef DEBUG
+! write(iout,*)"in int to cart2",i,gcart(j,nres-1),gloc(ialph(nres-1,1),icg)* &
+! dalpha(j,2,nres-1),gloc(ialph(nres-1,1)+nside,icg), &
+! domega(j,2,nres-1)
-#endif
+!#endif
!#undef DEBUG
endif
gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i) &
+gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
!#define DEBUG
-#ifdef DEBUG
- write(iout,*)"in int to cart",i, gxcart(j,i),gloc(ialph(i,1),icg),dalpha(j,3,i), &
- gloc(ialph(i,1)+nside,icg),domega(j,3,i)
-#endif
+!#ifdef DEBUG
+! write(iout,*)"in int to cart",i, gxcart(j,i),gloc(ialph(i,1),icg),dalpha(j,3,i), &
+! gloc(ialph(i,1)+nside,icg),domega(j,3,i)
+!#endif
!#undef DEBUG
enddo
endif
endif
! if (itype(i+1,1).ne.10) then
if ((itype(i+1,1).ne.10).and.&
- (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1)))) then
+ (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1))).and.&
+ (molnum(i+1).ne.5)) then
gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg) &
*dtauangle(j,3,1,i+2)
gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg) &
endif
! if (itype(i-1,1).ne.10) then
if ((itype(i-1,1).ne.10).and.&
- (itype(i-1,molnum(i-1)).ne.ntyp1_molec(molnum(i-1)))) then
+ (itype(i-1,molnum(i-1)).ne.ntyp1_molec(molnum(i-1))).and.&
+ (molnum(i-1).ne.5)) then
gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)* &
dtauangle(j,1,3,i+1)
endif
! if (itype(i+1,1).ne.10) then
if ((itype(i+1,1).ne.10).and.&
- (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1)))) then
+ (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1)))&
+ .and. (molnum(i+1).ne.5)) then
gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)* &
dtauangle(j,2,2,i+2)
! write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
! common /refstruct/
if(.not.allocated(cref)) allocate(cref(3,nres2+2,maxperm)) !(3,maxres2+2,maxperm)
!elwrite(iout,*) "jestem w alloc geo 2"
- allocate(crefjlee(3,nres2+2)) !(3,maxres2+2)
+! allocate(crefjlee(3,nres2+2)) !(3,maxres2+2)
+ if (.not.allocated(crefjlee)) allocate (crefjlee(3,nres2+2))
if(.not.allocated(chain_rep)) allocate(chain_rep(3,nres2+2,maxsym)) !(3,maxres2+2,maxsym)
if(.not.allocated(tabperm)) allocate(tabperm(maxperm,maxsym)) !(maxperm,maxsym)
! common /from_zscore/ in module.compare
projects / unres4.git / blobdiff