corrections

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

diff --git a/source/wham/src-HCD/enecalc1.F b/source/wham/src-HCD/enecalc1.F
index 0040e37..60addc7 100644 (file)
--- a/source/wham/src-HCD/enecalc1.F
+++ b/source/wham/src-HCD/enecalc1.F
@@ -163,8 +163,8 @@ C        write (iout,*) "tuz przed energia"
 C        write (iout,*) "tuz za energia"
 #ifdef DEBUG
         write (iout,*) "Conformation",i
-c          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
-c     &                            ((c(l,k+nres),l=1,3),k=nnt,nct)
+        write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
+     &                            ((c(l,k+nres),l=1,3),k=nnt,nct)
         call enerprint(energia(0),fT)
 c        write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
 c        write (iout,*) "ftors(1)",ftors(1)
@@ -200,6 +200,8 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
           if (ipar.eq.iparm) write (iout,*) i,iparm,
      &      1.0d0/(beta_h(ib,ipar)*1.987D-3),eini,energia(0)
 #endif
+c          write (iout,*) "eini",eini,"energia(0)",energia(0)," diff",
+c     &       eini-energia(0)
           if (ipar.eq.iparm .and. einicheck.gt.0 .and. 
 !     &      dabs(eini-energia(0)-energia(27)).gt.tole) then
      &      dabs(eini-energia(0)).gt.tole) then
@@ -213,8 +215,8 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
           write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
      &                            ((c(l,k+nres),l=1,3),k=nnt,nct)
 c              call intout
-c              call pdbout(indstart(me1)+iii,
-c     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),energia(0),eini,0.0d0,0.0d0)
+              call pdbout(indstart(me1)+iii,
+     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),energia(0),eini,0.0d0,0.0d0)
               call enerprint(energia(0),fT)
               errmsg_count=errmsg_count+1
               if (errmsg_count.gt.maxerrmsg_count) 
@@ -262,6 +264,7 @@ c          call enerprint(energia(0),fT)
         iii=iii+1
         if (q(1,iii).le.0.0d0 .and. indpdb.gt.0)
      &    q(1,iii)=qwolynes(0,0,ipermin)
+c        write (iout,*) "iii",iii," q",q(1,iii)
         write (ientout,rec=iii) 
      &   ((csingle(l,k),l=1,3),k=1,nres),
      &   ((csingle(l,k+nres),l=1,3),k=nnt,nct),