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
-        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
@@ -248,13 +248,14 @@ c Average structures and structures closest to average
           else
             call closest_coord(i)
           endif
+          if (refstr) then
 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.)
-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
@@ -590,6 +591,8 @@ c------------------------------------------------------------------------------
       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
@@ -607,7 +610,7 @@ c        write (iout,*) "jcon",jcon," rms",rms," rmsmin",rmsmin
         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)