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cluster correction
[unres.git]
/
source
/
cluster
/
wham
/
src-HCD
/
wrtclust.f
diff --git
a/source/cluster/wham/src-HCD/wrtclust.f
b/source/cluster/wham/src-HCD/wrtclust.f
index
91fc05e
..
e21494a
100644
(file)
--- a/
source/cluster/wham/src-HCD/wrtclust.f
+++ b/
source/cluster/wham/src-HCD/wrtclust.f
@@
-186,7
+186,7
@@
c Write out a number of conformations from each family in PDB format and
c create InsightII command file for their displaying in different colors
cfname=prefixp(:ilen(prefixp))//"_T"//ctemper(:ilen(ctemper))
& //"K_"//'ave'//exten
c create InsightII command file for their displaying in different colors
cfname=prefixp(:ilen(prefixp))//"_T"//ctemper(:ilen(ctemper))
& //"K_"//'ave'//exten
- write (iout,*) "cfname",cfname
+c write (iout,*) "cfname",cfname
OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
write (ipdb,'(a,f8.2)')
& "REMAR AVERAGE CONFORMATIONS AT TEMPERATURE",temper
OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
write (ipdb,'(a,f8.2)')
& "REMAR AVERAGE CONFORMATIONS AT TEMPERATURE",temper
@@
-248,13
+248,14
@@
c Average structures and structures closest to average
else
call closest_coord(i)
endif
else
call closest_coord(i)
endif
+ if (refstr) then
c write (iout,*) "Calling rmsnat"
c write (iout,*) "Calling rmsnat"
- rms_closest(i) = rmsnat(i)
-
- write (iout,*) "Cluster",i
- call TMscore_sub(rmsd,gdt_ts_closest(i),gdt_ha_closest(i),
+ rms_closest(i) = rmsnat(i)
+c write (iout,*) "Cluster",i
+ call TMscore_sub(rmsd,gdt_ts_closest(i),gdt_ha_closest(i),
& tmscore_closest(i),cfname,.true.)
& tmscore_closest(i),cfname,.true.)
-c write (iout,*) "WRTCLUST: nsaxs",nsaxs," i",i
+c write (iout,*) "WRTCLUST: nsaxs",nsaxs," i",i
+ endif
if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
call e_saxs(Esaxs_constr)
Cnorm=0.0d0
if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
call e_saxs(Esaxs_constr)
Cnorm=0.0d0
@@
-590,6
+591,8
@@
c------------------------------------------------------------------------------
double precision rmscalc
rmsmin=1.0d10
jconmin=nconf(igr,1)
double precision rmscalc
rmsmin=1.0d10
jconmin=nconf(igr,1)
+c write (iout,*) "CLOSEST_COORD: Average coords"
+c call cartprint
DO K=1,LICZ(IGR)
jcon=nconf(igr,k)
do i=1,2*nres
DO K=1,LICZ(IGR)
jcon=nconf(igr,k)
do i=1,2*nres
@@
-607,7
+610,7
@@
c write (iout,*) "jcon",jcon," rms",rms," rmsmin",rmsmin
endif
ENDDO ! K
c write (iout,*) "rmsmin",rmsmin," rms",rms
endif
ENDDO ! K
c write (iout,*) "rmsmin",rmsmin," rms",rms
-c call flush(iout)
+ call flush(iout)
do i=1,2*nres
do j=1,3
c(j,i)=allcart(j,i,jconmin)
do i=1,2*nres
do j=1,3
c(j,i)=allcart(j,i,jconmin)