chiom1=chi1*om1
chiom2=chi2*om2
facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
+! print *,"TUT?",om1*chiom1,facsig,om1,om2,om12
sigsq=1.0D0-facsig*faceps1_inv
sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
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)
+! write(iout,*) "pierwszy gcart", gcart(j,2)
if ((itype(2,1).ne.10).and.&
- (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)).and.(molnum(2).ne.5))) 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
do j=1,3
gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+ &
gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
- if(itype(2,1).ne.10) then
+! write(iout,*) "drugi gcart", gcart(j,2)
+ if((itype(2,1).ne.10).and.(molnum(2).ne.5)) then
gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+ &
gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
endif
! The side-chain vector derivatives
do i=2,nres-1
if(itype(i,1).ne.10 .and. &
- itype(i,molnum(i)).ne.ntyp1_molec(molnum(i))) then
+ itype(i,molnum(i)).ne.ntyp1_molec(molnum(i)).and.&
+ (molnum(i).ne.5)) 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)
! INTERTYP=3 SC...Ca...Ca...SC
! calculating dE/ddc1
18 continue
+! write(iout,*) "przed sccor gcart", gcart(1,2)
+
! do i=1,nres
! gloc(i,icg)=0.0D0
! write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
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,molnum(1)).ne.ntyp1_molec(molnum(1)))) then
+ (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))).and.(molnum(1).ne.5)) then
do j=1,3
!c Derviative was calculated for oposite vector of side chain therefore
! there is "-" sign before gloc_sc
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,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2))).and.(molnum(2).ne.5)) 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)* &
! ommited
! & +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
+! write(iout,*) "przed dE/ddc2 gcart", gcart(1,2)
+
! Calculating the remainder of dE/ddc2
do j=1,3
if((itype(2,1).ne.10).and. &
- (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
+ (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)).and.(molnum(2).ne.5))) then
if ((itype(1,1).ne.10).and.&
- ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))))&
+ ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))).and.(molnum(1).ne.5))&
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,molnum(3)).ne.ntyp1_molec(3))) &
+ if ((itype(3,1).ne.10).and.(nres.ge.3).and.(itype(3,molnum(3)).ne.ntyp1_molec(3)).and.molnum(3).ne.5) &
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
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,1,2,4),"gcart"
+! write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart",gcart(j,2)
! write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
endif
endif
if ((itype(1,1).ne.10).and.&
- (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))) then
+ (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))).and.(molnum(1).ne.5)) 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
- if ((itype(3,1).ne.10).and.(nres.ge.3)) then
+ if ((itype(3,1).ne.10).and.(nres.ge.3).and.(molnum(3).ne.5)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
! write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
endif
- if ((itype(4,1).ne.10).and.(nres.ge.4)) then
+ if ((itype(4,1).ne.10).and.(nres.ge.4).and.(molnum(4).ne.5)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
! write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
endif
! write(iout,*) gcart(j,2),itype(2,1),itype(1,1),itype(3,1), "gcart2"
enddo
+! write(iout,*) "po dE/ddc2 gcart", gcart(1,2)
+
! If there are more than five residues
if(nres.ge.5) then
do i=3,nres-2
do j=1,3
! write(iout,*) "before", gcart(j,i)
if ((itype(i,1).ne.10).and.&
- (itype(i,molnum(i)).ne.ntyp1_molec(molnum(i)))) then
+ (itype(i,molnum(i)).ne.ntyp1_molec(molnum(i))).and.(molnum(i).ne.5)) 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)
! & 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).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).eq.5)) then
gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg) &
*dtauangle(j,3,3,i+1)
endif
! 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
+ (itype(i+2,molnum(i+2)).ne.ntyp1_molec(molnum(i+2))).and.(molnum(i+2).ne.5)) then
gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)* &
dtauangle(j,2,1,i+3)
endif
if(nres.ge.4) then
do j=1,3
if ((itype(nres-1,1).ne.10).and.&
- (itype(nres-1,molnum(nres-1)).ne.ntyp1_molec(molnum(nres-1)))) then
+ (itype(nres-1,molnum(nres-1)).ne.ntyp1_molec(molnum(nres-1))).and.(molnum(nres-1).ne.5)) 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
if ((itype(nres-2,1).ne.10).and.&
- (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2)))) then
+ (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2))).and.(molnum(nres-2).ne.5)) 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,molnum(nres)).ne.ntyp1_molec(molnum(nres)))) then
+ (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).ne.5)) 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) &
endif
endif
if ((itype(nres-2,1).ne.10).and.&
- (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2)))) then
+ (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2))).and.(molnum(nres-2).ne.5)) 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,molnum(nres)).ne.ntyp1_molec(molnum(nres)))) then
+ if ((itype(nres,1).ne.10).and.(itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).ne.5)) 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,molnum(nres)).ne.ntyp1_molec(molnum(nres))))then
+ (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))).and.(molnum(nres).ne.5))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) &
*dtauangle(j,2,3,nres+1)
enddo
endif
+! write(iout,*) "final gcart",gcart(1,2)
! The side-chain vector derivatives
! print *,"gcart",gcart(:,:)
return
do i=1,nres
if (molnum(i).eq.5) then
c(1,i)=dmod(c(1,i),boxxsize)
+ if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
c(2,i)=dmod(c(2,i),boxysize)
+ if (c(2,i).lt.0) c(2,i)=c(2,i)+boxysize
c(3,i)=dmod(c(3,i),boxzsize)
+ if (c(3,i).lt.0) c(3,i)=c(3,i)+boxzsize
c(1,i+nres)=dmod(c(1,i+nres),boxxsize)
c(2,i+nres)=dmod(c(2,i+nres),boxysize)
c(3,i+nres)=dmod(c(3,i+nres),boxzsize)
projects / unres4.git / blobdiff