Merge branch 'adasko' into bartek with corrections

[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 5ce2fff..a7db9bf 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -201,6 +201,11 @@ 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))
+c              call intout
+              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) 
      &          write (iout,*) "Too many warning messages"
@@ -712,7 +717,7 @@ c------------------------------------------------------------------------------
       endif
       call int_from_cart1(.false.)
       do j=nnt+1,nct
-        if (itype(j-1).ne.21 .and. itype(j).ne.21 .and. 
+        if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and. 
      &    (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
@@ -737,8 +742,8 @@ c------------------------------------------------------------------------------
       enddo
       do j=nnt,nct
         itj=itype(j)
-        if (itype(j).ne.10 .and.itype(j).ne.21 .and. 
-     &     (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+        if (itype(j).ne.10 .and.itype(j).ne.ntyp1 .and. 
+     &     (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),
      &     " for conformation",ii