character*80 card
dimension sccor(3,20)
double precision e1(3),e2(3),e3(3)
- integer rescode
+ integer rescode,iterter(maxres)
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
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