Fixes made in connection to Hamiltonian replica exchange in homology restraints

[unres.git] / source / cluster / wham / src / readrtns.F

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index d862542..7f72e00 100644 (file)
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -901,22 +901,15 @@ c Alternative: reading from input
 
       call readi(controlcard,"HOMOL_NSET",homol_nset,1)
       if (homol_nset.gt.1)then
+         call readi(controlcard,"ISET",iset,homol_nset)
          call card_concat(controlcard)
          read(controlcard,*) (waga_homology(i),i=1,homol_nset)
-         if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
-          write(iout,*) "iset homology_weight "
-#ifdef DEBUG
-      homol_nset=1
-      call reada(controlcard,"WAGA_HOMOLOGY",waga_homology(1),1.0d0)       
-#endif
-         endif
-         iset=mod(kolor,homol_nset)+1
       else
-      iset=1
-      waga_homology(1)=1.0
+        iset=1
+        waga_homology(1)=1.0
       endif
 c
-      write(iout,*) "read_constr_homology"
+      write(iout,*) "read_constr_homology iset",iset
       write(iout,*) "waga_homology(",iset,")",waga_homology(iset)
       call flush(iout)
 
@@ -1074,7 +1067,7 @@ c
 c             sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)
             else
               sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error 
-     &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2)
+     &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
 
 c   Following expr replaced by a positive exp argument
 c             sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*