Dodanie dynamic disulfide to WHAM

[unres.git] / source / wham / src / enecalc1.F

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index db671ff..34a5eec 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -194,8 +194,12 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         " the value read in: ",energia(0),eini," point",
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
+             call enerprint(energia(0),fT)
+             call pdbout(iii+1,beta_h(ib,ipar),
+     &                   eini,energia(0),0.0d0,rmsdev)
+             write (iout,*)
+
               errmsg_count=errmsg_count+1
-              call enerprint(energia(0),fT)
               if (errmsg_count.gt.maxerrmsg_count) 
      &          write (iout,*) "Too many warning messages"
               if (einicheck.gt.1) then
@@ -216,9 +220,7 @@ 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)
@@ -231,7 +233,12 @@ 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