X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-restraints-DFA%2Fenecalc1.F;h=da3e41bf2d4d8b40618b0658a35e2a4068272680;hb=a09fdb5f3686a0c1242c8dd3b6dfadf0d3678aaf;hp=09971f2e0e2fee9b71dcf90cb86e9c0718e3f97c;hpb=5467f8060e885151d3415a9897913776c337d88a;p=unres.git

diff --git a/source/wham/src-restraints-DFA/enecalc1.F b/source/wham/src-restraints-DFA/enecalc1.F
index 09971f2..da3e41b 100644
--- 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)