projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Adam 7/30/2014
[unres.git]
/
source
/
wham
/
src-restraints-DFA
/
enecalc1.F
diff --git
a/source/wham/src-restraints-DFA/enecalc1.F
b/source/wham/src-restraints-DFA/enecalc1.F
index
09971f2
..
da3e41b
100644
(file)
--- a/
source/wham/src-restraints-DFA/enecalc1.F
+++ b/
source/wham/src-restraints-DFA/enecalc1.F
@@
-196,12
+196,16
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
call enerprint(energia(0),fT)
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
call enerprint(energia(0),fT)
- itmp=ipdb
- ipdb=iout
- call pdbout(iii+1,beta_h(ib,ipar),
- & eini,energia(0),0.0d0,rmsdev)
- write (iout,*)
- ipdb=itmp
+c itmp=ipdb
+c ipdb=iout
+c call pdbout(iii+1,beta_h(ib,ipar),
+c & eini,energia(0),0.0d0,rmsdev)
+c write (iout,*)
+c ipdb=itmp
+ itmp=igeom
+ igeom=iout
+ call cartout(i)
+ igeom=itmp
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)