character*80 card
dimension sccor(3,20)
double precision e1(3),e2(3),e3(3)
- integer rescode
+ integer rescode,iterter(maxres),cou
logical fail
+ do i=1,maxres
+ iterter(i)=0
+ enddo
ibeg=1
lsecondary=.false.
nhfrag=0
C End current chain
ires_old=ires+2
itype(ires_old-1)=ntyp1
+ iterter(ires_old-1)=1
itype(ires_old)=ntyp1
+ iterter(ires_old)=1
ibeg=2
write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
endif
C Start new residue.
c write (iout,'(a80)') card
- read (card(24:26),*) ires
+ read (card(23:26),*) ires
read (card(18:20),'(a3)') res
if (ibeg.eq.1) then
ishift=ires-1
nres=ires
do i=2,nres-1
write (iout,*) i,itype(i),itype(i+1)
- if (itype(i).eq.ntyp1) then
- if (itype(i+1).eq.ntyp1) then
+ if (itype(i).eq.ntyp1.and.iterter(i).eq.1) then
+ if (itype(i+1).eq.ntyp1.and.iterter(i+1).eq.1 ) then
C 16/01/2014 by Adasko: Adding to dummy atoms in the chain
C first is connected prevous chain (itype(i+1).eq.ntyp1)=true
C second dummy atom is conected to next chain itype(i+1).eq.ntyp1=false
else !unres_pdb
do j=1,3
dcj=(c(j,i-2)-c(j,i-3))/2.0
+ if (dcj.eq.0) dcj=1.23591524223
c(j,i)=c(j,i-1)+dcj
c(j,nres+i)=c(j,i)
enddo
else !unres_pdb
do j=1,3
dcj=(c(j,i+3)-c(j,i+2))/2.0
+ if (dcj.eq.0) dcj=1.23591524223
c(j,i)=c(j,i+1)-dcj
c(j,nres+i)=c(j,i)
enddo
else
do j=1,3
dcj=(c(j,nres-2)-c(j,nres-3))/2.0
+ if (dcj.eq.0) dcj=1.23591524223
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
& (c(j,nres+ires),j=1,3)
enddo
endif
+C print *,"before int_from_cart"
call int_from_cart(.true.,.false.)
call sc_loc_geom(.true.)
do i=1,nres
c enddiagnostic
C makes copy of chains
write (iout,*) "symetr", symetr
-
+ do j=1,3
+ dc(j,0)=c(j,1)
+ enddo
if (symetr.gt.1) then
call permut(symetr)
nperm=1
hfrag(i,j)=hfrag(i,j)-ishift
enddo
enddo
-
return
end
c---------------------------------------------------------------------------
c vbld_inv(nres)=1.0d0/vbld(2)
c endif
c endif
+ print *,"A TU2"
if (lside) then
do i=2,nres-1
do j=1,3