include 'COMMON.MD'
include 'COMMON.IOUNITS'
include 'COMMON.SCCOR'
-c calculating dE/ddc1
+ include 'COMMON.CONTROL'
+c calculating dE/ddc1
+C print *,"wchodze22",ialph(2,1)
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(ialph(2,1)+nside,icg)*domega(j,1,2)
endif
enddo
-C write (iout,*) "????A CO TO??"
+C print *,"wchodze22",ialph(2,1)
c Calculating the remainder of dE/ddc2
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).ne.10).and.(itype(2).ne.ntyp1)) then
+ if(itype(2).ne.10) 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
- if((itype(3).ne.10).and.(itype(3).ne.21)) then
+ if(itype(3).ne.10) then
gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
& gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
endif
gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
endif
enddo
+C print *,"wchodze22",ialph(2,1)
c If there are only five residues
if(nres.eq.5) then
do j=1,3
endif
enddo
endif
-C write (iout,*) "Poniezej blad??",ialph(3,1),nside,ialph(4,1)
c If there are more than five residues
if(nres.gt.5) then
+C print *,"wchodze22",ialph(2,1)
do i=3,nres-3
+C print *,i,ialph(i,1)+nside
do j=1,3
gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
& +gloc(i-1,icg)*dphi(j,2,i+2)+
enddo
enddo
endif
-c Setting dE/ddnres-2
-C write(iout,*) "ATUCHUJ?"
+C print *,"wchodze22",ialph(2,1)
+
+c Setting dE/ddnres-2
if(nres.gt.5) then
do j=1,3
gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
& 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).ne.10).and.(itype(nres-2).ne.ntyp1)) then
+ if(itype(nres-2).ne.10) 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).ne.10).and.(itype(nres-1).ne.ntyp1)) then
+ if(itype(nres-1).ne.10) 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)
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)
- if((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
+ if(itype(nres-1).ne.10) 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)
& +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
enddo
endif
- enddo
-C write(iout,*) "TU DOCHODZE"
-
+ enddo
c----------------------------------------------------------------------
C INTERTYP=1 SC...Ca...Ca...Ca
C INTERTYP=2 Ca...Ca...Ca...SC
c gloc(i,icg)=0.0D0
c write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
c enddo
+C print *,"tu dochodze??"
if (nres.lt.2) return
if ((nres.lt.3).and.(itype(1).eq.10)) return
if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
enddo
endif
c The side-chain vector derivatives
+C if (SELFGUIDE.gt.0) then
+C do j=1,3
+C gcart(j,afmbeg)=gcart(j,afmbeg)+gcart(j,afmend)
+C gcart(j,afmbeg)=0.0d0
+C gcart(j,afmend)=0.0d0
+C enddo
+C endif
return
end