projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
adding correction in cluster debug
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
probabl.F
diff --git
a/source/cluster/wham/src-M/probabl.F
b/source/cluster/wham/src-M/probabl.F
index
d235ea5
..
d563daf
100644
(file)
--- a/
source/cluster/wham/src-M/probabl.F
+++ b/
source/cluster/wham/src-M/probabl.F
@@
-140,7
+140,7
@@
c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
c call enerprint(energia(0),fT)
c call pdbout(totfree(i),16,i)
#ifdef DEBUG
c call enerprint(energia(0),fT)
c call pdbout(totfree(i),16,i)
#ifdef DEBUG
- write (iout,*) i," energia",(energia(j),j=0,19)
+ write (iout,*) i," energia",(energia(j),j=0,max_ene)
write (iout,*) "etot", etot
write (iout,*) "ft(6)", ft(6)
#endif
write (iout,*) "etot", etot
write (iout,*) "ft(6)", ft(6)
#endif
@@
-180,6
+180,7
@@
c write (iout,*) evdw
estr=enetb(18,i)
esccor=enetb(19,i)
edihcnstr=enetb(20,i)
estr=enetb(18,i)
esccor=enetb(19,i)
edihcnstr=enetb(20,i)
+ evdw_t=enetb(21,i)
c#ifdef SPLITELE
c etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
c &ft(1)*welec*ees+wvdwpp*evdw1
c#ifdef SPLITELE
c etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
c &ft(1)*welec*ees+wvdwpp*evdw1