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Mergowanie adasko do bartek
[unres.git]
/
source
/
cluster
/
wham
/
src
/
readrtns.F
diff --git
a/source/cluster/wham/src/readrtns.F
b/source/cluster/wham/src/readrtns.F
index
8e63ff8
..
c61569b
100644
(file)
--- a/
source/cluster/wham/src/readrtns.F
+++ b/
source/cluster/wham/src/readrtns.F
@@
-210,15
+210,15
@@
C Convert sequence to numeric code
do i=1,nres
#ifdef PROCOR
do i=1,nres
#ifdef PROCOR
- if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
#else
#else
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
#endif
itel(i)=0
#ifdef PROCOR
#endif
itel(i)=0
#ifdef PROCOR
- else if (itype(i+1).ne.20) then
+ else if (iabs(itype(i+1)).ne.20) then
#else
#else
- else if (itype(i).ne.20) then
+ else if (iabs(itype(i)).ne.20) then
#endif
itel(i)=1
else
#endif
itel(i)=1
else
@@
-254,8
+254,8
@@
C Convert sequence to numeric code
nnt=1
nct=nres
print *,'NNT=',NNT,' NCT=',NCT
nnt=1
nct=nres
print *,'NNT=',NNT,' NCT=',NCT
- if (itype(1).eq.21) nnt=2
- if (itype(nres).eq.21) nct=nct-1
+ if (itype(1).eq.ntyp1) nnt=2
+ if (itype(nres).eq.ntyp1) nct=nct-1
if (nstart.lt.nnt) nstart=nnt
if (nend.gt.nct .or. nend.eq.0) nend=nct
write (iout,*) "nstart",nstart," nend",nend
if (nstart.lt.nnt) nstart=nnt
if (nend.gt.nct .or. nend.eq.0) nend=nct
write (iout,*) "nstart",nstart," nend",nend