X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fwrtclust.f;h=ec43c77f118fd3cf270e96d2bc57e36e2c14f710;hb=1d9e46e3a0f61fb1f84708bf20fdc8a7d93a2339;hp=8303f0c0b6c073bf8a8368382fd0adda488bf067;hpb=9eac8e3582cd09922d0d2c4142adcb85232e9c77;p=unres.git

diff --git a/source/cluster/wham/src/wrtclust.f b/source/cluster/wham/src/wrtclust.f
index 8303f0c..ec43c77 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
@@ -263,9 +270,9 @@ c create InsightII command file for their displaying in different colors
   200 FORMAT (/'FAMILY ',I4,' WITH TOTAL FREE ENERGY',1pE15.5,
      & ' CONTAINS ',I4,' CONFORMATION(S): ')
 c 300 FORMAT ( 8(I4,F6.1))
-  300 FORMAT (5(I4,1pe12.3))
+  300 FORMAT (5(I6,1pe12.3))
   400 FORMAT (//'ASSIGNMENT OF CONSECUTIVE CONFORMATIONS TO FAMILIES:')
-  500 FORMAT (8(2I4,2X)) 
+  500 FORMAT (8(I6,I4,2X)) 
   600 FORMAT ('REMARK FAMILY',I4,' CONFORMATION',I4,' ENERGY ',E15.6)
       RETURN
       END