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[unres.git]
/
source
/
cluster
/
wham
/
src
/
wrtclust.f
diff --git
a/source/cluster/wham/src/wrtclust.f
b/source/cluster/wham/src/wrtclust.f
index
97592b7
..
3915ebc
100644
(file)
--- 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
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)
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 (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
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
& '; 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)
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
rmsave(igr)=rmsave(igr)+boltz*rmstb(icon)
qpart=qpart+boltz
enddo