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wham scratch & unres symm
[unres.git]
/
source
/
cluster
/
wham
/
src-HCD-5D
/
geomout.F
diff --git
a/source/cluster/wham/src-HCD-5D/geomout.F
b/source/cluster/wham/src-HCD-5D/geomout.F
index
4ef656f
..
be43686
100644
(file)
--- a/
source/cluster/wham/src-HCD-5D/geomout.F
+++ b/
source/cluster/wham/src-HCD-5D/geomout.F
@@
-17,12
+17,15
@@
iatom=0
ichain=1
ires=0
iatom=0
ichain=1
ires=0
+ iti_prev=0
do i=nnt,nct
iti=itype(i)
if (iti.eq.ntyp1) then
do i=nnt,nct
iti=itype(i)
if (iti.eq.ntyp1) then
- ichain=ichain+1
ires=0
ires=0
- write (ipdb,'(a)') 'TER'
+ if (iti_prev.ne.ntyp1) then
+ write (ipdb,'(a)') 'TER'
+ ichain=ichain+1
+ endif
else
ires=ires+1
iatom=iatom+1
else
ires=ires+1
iatom=iatom+1
@@
-35,6
+38,7
@@
& ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
endif
endif
& ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
endif
endif
+ iti_prev=iti
enddo
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1
enddo
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1