cluster & wham Adam's PBC corrections

[unres.git] / source / cluster / wham / src-HCD-5D / read_constr_homology.F

diff --git a/source/cluster/wham/src-HCD-5D/read_constr_homology.F b/source/cluster/wham/src-HCD-5D/read_constr_homology.F
index 9268e50..b188deb 100644 (file)
--- a/source/cluster/wham/src-HCD-5D/read_constr_homology.F
+++ b/source/cluster/wham/src-HCD-5D/read_constr_homology.F
@@ -36,8 +36,8 @@ c    &    sigma_odl_temp(maxres,maxres,max_template)
 c
 c     FP - Nov. 2014 Temporary specifications for new vars
 c
-      double precision rescore_tmp,x12,y12,z12,rescore2_tmp,
-     &                 rescore3_tmp
+      double precision rescore_tmp,x12,y12,z12,rescore2_tmp
+     &    rescore3_tmp
       double precision, dimension (max_template,maxres) :: rescore
       double precision, dimension (max_template,maxres) :: rescore2
       double precision, dimension (max_template,maxres) :: rescore3
@@ -144,8 +144,10 @@ c
         unres_pdb=.false.
         if (read2sigma) then
           call readpdb_template(k)
+          close(ipdbin)
         else
           call readpdb(out_template_coord)
+          close(ipdbin)
         endif
 
 c        call readpdb
@@ -357,6 +359,7 @@ c              write (iout,*) "xxtpl(",k,i,") =",xxtpl(k,i)
 c              write (iout,*) "yytpl(",k,i,") =",yytpl(k,i)
 c              write (iout,*) "zztpl(",k,i,") =",zztpl(k,i)
 c              write(iout,*)  "rescore(",k,i,") =",rescore(k,i)
+c               sigma_d(k,i)=rescore(k,i) !  right expression ?
                sigma_d(k,i)=rescore3(k,i) !  right expression ?
                if (sigma_d(k,i).ne.0)
      &          sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))