alph(i)=alpha(nres+i,i,nres2+2)
theta(i+1)=alpha(i-1,i,i+1)
vbld(i)=dist(i-1,i)
+! 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
endif
endif
do i=1,nres-1
- if (molnum(i).ne.1) cycle
+! if (molnum(i).ne.1) cycle
!in wham do i=1,nres
iti=itype(i,1)
- if ((dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0).and.&
- (iti.ne.ntyp1 .and. itype(i+1,1).ne.ntyp1)) then
+ if (((dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0).and.&
+ (iti.ne.ntyp1 .and. itype(i+1,1).ne.ntyp1)).and.molnum(i).eq.1) then
write (iout,'(a,i4)') 'Bad Cartesians for residue',i
!test stop
endif
! calculating dE/ddc1
!el local variables
integer :: j,i
+! print *,"gloc",gloc(:,:)
+! print *, "gcart",gcart(:,:)
if (nres.lt.3) go to 18
do j=1,3
gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4) &
+gloc(nres-2,icg)*dtheta(j,1,3)
- if(itype(2,1).ne.10) then
+ if ((itype(2,1).ne.10).and.&
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+ &
gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
endif
gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)* &
dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)* &
dtheta(j,1,5)
- if(itype(3,1).ne.10) then
+! if(itype(3,1).ne.10) then
+ if ((itype(3,1).ne.10).and.&
+ (itype(3,molnum(3)).ne.ntyp1_molec(molnum(3)))) then
gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)* &
dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
endif
- if(itype(4,1).ne.10) then
+! if(itype(4,1).ne.10) then
+ if ((itype(4,1).ne.10).and.&
+ (itype(4,molnum(4)).ne.ntyp1_molec(molnum(4)))) then
gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)* &
dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
endif
enddo
! The side-chain vector derivatives
do i=2,nres-1
- if(itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
+ if(itype(i,1).ne.10 .and. &
+ itype(i,molnum(i)).ne.ntyp1_molec(molnum(i))) then
do j=1,3
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)
! enddo
if (nres.lt.2) return
if ((nres.lt.3).and.(itype(1,1).eq.10)) return
- if ((itype(1,1).ne.10).and.(itype(1,1).ne.ntyp1)) then
+ if ((itype(1,1).ne.10).and. &
+ (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))) then
do j=1,3
!c Derviative was calculated for oposite vector of side chain therefore
! there is "-" sign before gloc_sc
dtauangle(j,1,1,3)
gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)* &
dtauangle(j,1,2,3)
- if ((itype(2,1).ne.10).and.(itype(2,1).ne.ntyp1)) then
+ if ((itype(2,1).ne.10).and. &
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
gxcart(j,1)= gxcart(j,1) &
-gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)* &
endif
enddo
endif
- if ((nres.ge.3).and.(itype(3,1).ne.10).and.(itype(3,1).ne.ntyp1)) &
+ if ((nres.ge.3).and.(itype(3,molnum(3)).ne.10).and.&
+ (itype(3,molnum(3)).ne.ntyp1_molec(molnum(3)))) &
then
do j=1,3
gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
! Calculating the remainder of dE/ddc2
do j=1,3
- if((itype(2,1).ne.10).and.(itype(2,1).ne.ntyp1)) then
- if (itype(1,1).ne.10) gxcart(j,2)=gxcart(j,2)+ &
+ if((itype(2,1).ne.10).and. &
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
+ if ((itype(1,1).ne.10).and.&
+ ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))))&
+ gxcart(j,2)=gxcart(j,2)+ &
gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
- if ((itype(3,1).ne.10).and.(nres.ge.3).and.(itype(3,1).ne.ntyp1)) &
+ if ((itype(3,1).ne.10).and.(nres.ge.3).and.(itype(3,molnum(3)).ne.ntyp1_molec(3))) &
then
gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
!c the - above is due to different vector direction
gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
endif
if (nres.gt.3) then
+! if ((itype(1,1).ne.10).and.&
+! ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))))) &
gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
!c the - above is due to different vector direction
gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
! write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
endif
endif
- if ((itype(1,1).ne.10).and.(itype(1,1).ne.ntyp1)) then
+ if ((itype(1,1).ne.10).and.&
+ (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))) then
gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
! write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3)
endif
do i=3,nres-2
do j=1,3
! write(iout,*) "before", gcart(j,i)
- if ((itype(i,1).ne.10).and.(itype(i,1).ne.ntyp1)) then
+ if ((itype(i,1).ne.10).and.&
+ (itype(i,molnum(i)).ne.ntyp1_molec(molnum(i)))) then
gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg) &
*dtauangle(j,2,3,i+1) &
-gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
*dtauangle(j,1,2,i+2)
! write(iout,*) "new",j,i,
! & gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
- if (itype(i-1,1).ne.10) then
+! 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
+
gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg) &
*dtauangle(j,3,3,i+1)
endif
- if (itype(i+1,1).ne.10) then
- gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg) &
+! 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
+ 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) &
*dtauangle(j,3,2,i+2)
endif
endif
- if (itype(i-1,1).ne.10) then
+! 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
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) then
+ if ((itype(i+1,1).ne.10).and.&
+ (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1)))) 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),
! & dtauangle(j,2,2,i+2)
endif
- if (itype(i+2,1).ne.10) then
+! if (itype(i+2,1).ne.10) then
+ if ((itype(i+2,1).ne.10).and.&
+ (itype(i+2,molnum(i+2)).ne.ntyp1_molec(molnum(i+2)))) then
gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)* &
dtauangle(j,2,1,i+3)
endif
! Setting dE/ddnres-1
if(nres.ge.4) then
do j=1,3
- if ((itype(nres-1,1).ne.10).and.(itype(nres-1,1).ne.ntyp1)) then
+ if ((itype(nres-1,1).ne.10).and.&
+ (itype(nres-1,molnum(nres-1)).ne.ntyp1_molec(molnum(nres-1)))) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg) &
*dtauangle(j,2,3,nres)
! write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
! & dtauangle(j,2,3,nres), gxcart(j,nres-1)
- if (itype(nres-2,1).ne.10) then
- gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg) &
+! if (itype(nres-2,1).ne.10) then
+ if ((itype(nres-2,1).ne.10).and.&
+ (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2)))) then
+ gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg) &
*dtauangle(j,3,3,nres)
endif
- if ((itype(nres,1).ne.10).and.(itype(nres,1).ne.ntyp1)) then
+ if ((itype(nres,1).ne.10).and.&
+ (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres)))) then
gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg) &
*dtauangle(j,3,1,nres+1)
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg) &
*dtauangle(j,3,2,nres+1)
endif
endif
- if ((itype(nres-2,1).ne.10).and.(itype(nres-2,1).ne.ntyp1)) then
+ if ((itype(nres-2,1).ne.10).and.&
+ (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2)))) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)* &
dtauangle(j,1,3,nres)
endif
- if ((itype(nres,1).ne.10).and.(itype(nres,1).ne.ntyp1)) then
+ if ((itype(nres,1).ne.10).and.(itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres)))) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)* &
dtauangle(j,2,2,nres+1)
! write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
endif
! Settind dE/ddnres
if ((nres.ge.3).and.(itype(nres,1).ne.10).and. &
- (itype(nres,1).ne.ntyp1))then
+ (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))))then
do j=1,3
gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg) &
*dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg) &
enddo
endif
! The side-chain vector derivatives
+! print *,"gcart",gcart(:,:)
return
end subroutine int_to_cart
#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
projects / unres4.git / blobdiff