X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenecalc1.F;h=4b9414d893443c9a75288694bdbb1d355bbe33fa;hb=a09fdb5f3686a0c1242c8dd3b6dfadf0d3678aaf;hp=c4311533637a0a69d74435b0f9408c8139963cd7;hpb=f6eb5c2d70287339a62fc51fadfbce56be74c40a;p=unres.git

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index c431153..4b9414d 100644
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -153,6 +153,7 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
      &      wtor_d,wsccor,wbond
 #endif
         call etotal(energia(0),fT)
+#define DEBUG
 #ifdef DEBUG
         write (iout,*) "Conformation",i
         call enerprint(energia(0),fT)
@@ -160,6 +161,7 @@ c        write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
 c        write (iout,*) "ftors",ftors
 c        call intout
 #endif
+#undef DEBUG
         if (energia(0).ge.1.0d20) then
           write (iout,*) "NaNs detected in some of the energy",
      &     " components for conformation",ii+1
@@ -215,9 +217,7 @@ 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 +230,12 @@ 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