& gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
endif
enddo
+C write (iout,*) "????A CO TO??"
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) then
+ if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) 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) then
+ if((itype(3).ne.10).and.(itype(3).ne.21)) 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
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
do i=3,nres-3
& +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).ne.10) then
+ if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) 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
- if(itype(i+1).ne.10) then
+ if((itype(i+1).ne.10).and.(itype(i+1).ne.ntyp1)) then
gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
& +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
endif
enddo
enddo
endif
-c Setting dE/ddnres-2
+c Setting dE/ddnres-2
+C write(iout,*) "ATUCHUJ?"
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) then
+ if((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) 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) then
+ if((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) 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) then
+ if((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) 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)
enddo
c The side-chain vector derivatives
do i=2,nres-1
- if(itype(i).ne.10 .and. itype(i).ne.21) then
+ if(itype(i).ne.10 .and. itype(i).ne.ntyp1) 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
endif
- enddo
+ enddo
+C write(iout,*) "TU DOCHODZE"
+
c----------------------------------------------------------------------
C INTERTYP=1 SC...Ca...Ca...Ca
C INTERTYP=2 Ca...Ca...Ca...SC