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Merge branch 'adasko' into bartek with corrections
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
geomout.F
diff --git
a/source/cluster/wham/src-M/geomout.F
b/source/cluster/wham/src-M/geomout.F
index
5a61305
..
4ef656f
100644
(file)
--- a/
source/cluster/wham/src-M/geomout.F
+++ b/
source/cluster/wham/src-M/geomout.F
@@
-19,7
+19,7
@@
ires=0
do i=nnt,nct
iti=itype(i)
ires=0
do i=nnt,nct
iti=itype(i)
- if (iti.eq.21) then
+ if (iti.eq.ntyp1) then
ichain=ichain+1
ires=0
write (ipdb,'(a)') 'TER'
ichain=ichain+1
ires=0
write (ipdb,'(a)') 'TER'
@@
-38,12
+38,12
@@
enddo
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1
enddo
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1
- if (itype(i).eq.21) cycle
- if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+ if (itype(i).eq.ntyp1) cycle
+ if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
write (ipdb,30) ica(i),ica(i+1)
write (ipdb,30) ica(i),ica(i+1)
- else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
write (ipdb,30) ica(i),ica(i+1),ica(i)+1
write (ipdb,30) ica(i),ica(i+1),ica(i)+1
- else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
write (ipdb,30) ica(i),ica(i)+1
endif
enddo
write (ipdb,30) ica(i),ica(i)+1
endif
enddo