X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenecalc1.F;h=857aec0e6d6d145213f66df3b4cf81023f5b8210;hb=40f0efa4001306152d5c1f00d3b9e754c60b7694;hp=c4311533637a0a69d74435b0f9408c8139963cd7;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index c431153..857aec0 100644
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -215,9 +215,7 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
 #ifdef DEBUG
           write (iout,'(2i5,f10.1,3e15.5)') i,iii,
      &     1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
-c          call enerprint(energia(0),fT)
-#endif
-#ifdef DEBUG
+          call enerprint(energia(0),fT)
           write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
           write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
           write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
@@ -230,7 +228,12 @@ c          call enerprint(energia(0),fT)
           write (iout,'(8f10.5)') (q(k,iii+1),k=1,nQ)
           write (iout,'(f10.5,i10)') rmsdev,iscor
           call enerprint(energia(0),fT)
+        write(liczba,'(bz,i3.3)') me
+        nazwa="test"//liczba//".pdb"
+        write (iout,*) "pdb file",nazwa
+        open (ipdb,file=nazwa,position="append")
         call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
+        close(ipdb)
 #endif
         endif