saxs and adam's corrections to multichain

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

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index 4fb7c9d..5618f74 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -208,10 +208,13 @@ 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 pdbout(indstart(me1)+iii,
-     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
-     &energia(0),eini,0.0d0,0.0d0)
+#ifdef DEBUG
+c              call pdbout(indstart(me1)+iii,
+c     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
+c     &energia(0),eini,0.0d0,0.0d0)
+              write (iout,*) "wsaxs",wsaxs
               call enerprint(energia(0),fT)
+#endif
               errmsg_count=errmsg_count+1
               if (errmsg_count.gt.maxerrmsg_count) 
      &          write (iout,*) "Too many warning messages"
@@ -227,7 +230,7 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
             endif
           endif
           potE(iii+1,iparm)=energia(0)
-          do k=1,22
+          do k=1,max_ene
             enetb(k,iii+1,iparm)=energia(k)
           enddo
 #ifdef DEBUG
@@ -236,8 +239,8 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
 c          call enerprint(energia(0),fT)
 #endif
 #ifdef DEBUG
-          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,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
+     &                            ((c(l,k+nres),l=1,3),k=nnt,nct)
           write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
           write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
           write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)