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 459f395..34a5eec 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -194,6 +194,11 @@ 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
               if (errmsg_count.gt.maxerrmsg_count) 
      &          write (iout,*) "Too many warning messages"
@@ -212,7 +217,6 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
           do k=1,21
             enetb(k,iii+1,iparm)=energia(k)
           enddo
-#define DEBUG
 #ifdef DEBUG
           write (iout,'(2i5,f10.1,3e15.5)') i,iii,
      &     1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
@@ -236,7 +240,6 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
         call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
         close(ipdb)
 #endif
-#undef DEBUG
         endif
 
         enddo ! iparm