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)
-             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)