X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fwrtclust.f;fp=source%2Fcluster%2Fwham%2Fsrc%2Fwrtclust.f;h=3915ebc606e7a1affada07273c3c05fc0ede017c;hp=97592b7e90818db208c66691654850253efecdf8;hb=9453fc761eb545fcb727824c94d012dbf3931951;hpb=6f521277aa2a382d409f5189957283b0998b0d07

diff --git a/source/cluster/wham/src/wrtclust.f b/source/cluster/wham/src/wrtclust.f
index 97592b7..3915ebc 100644
--- a/source/cluster/wham/src/wrtclust.f
+++ b/source/cluster/wham/src/wrtclust.f
@@ -84,12 +84,16 @@ C 12/8/93 Estimation of "diameters" of the subsequent families.
       ave_dim=0.0
       amax_dim=0.0
 c      write (iout,*) "ecut",ecut
+      emin=totfree(nconf(igr,1))
+c      write (2,*) "emin",emin," ecut",ecut
       do i=2,licz(igr)
         ii=nconf(igr,i)
+c        write (2,*) " igr",igr," i",i," ii",ii," totfree",totfree(ii),
+c     &     " emin",emin," diff",totfree(ii)-emin," ecut",ecut
         if (totfree(ii)-emin .gt. ecut) goto 10
         do j=1,i-1
           jj=nconf(igr,j)
-          if (jj.eq.1) exit
+c          if (jj.eq.1) exit
           if (ii.lt.jj) then
             ind=ioffset(ncon,ii,jj)
           else
@@ -112,9 +116,12 @@ c     &      list_conf(jj),curr_dist
      & '; average distance in the family:',ave_dim 
       rmsave(igr)=0.0d0
       qpart=0.0d0
+      emin=totfree(nconf(igr,1))
       do i=1,licz(igr)
         icon=nconf(igr,i)
-        boltz=dexp(-totfree(icon))
+        boltz=dexp(-totfree(icon)+emin)
+c        write (2,*) "igr",igr," i",i," icon",icon," totfree",
+c     &     totfree(icon)," emin",emin," boltz",boltz," rms",rmstb(icon)
         rmsave(igr)=rmsave(igr)+boltz*rmstb(icon)
         qpart=qpart+boltz
       enddo