cluster correction

[unres.git] / source / cluster / wham / src-HCD / srtclust.f

diff --git a/source/cluster/wham/src-HCD/srtclust.f b/source/cluster/wham/src-HCD/srtclust.f
index 5d8b064..bf1d7e3 100644 (file)
--- a/source/cluster/wham/src-HCD/srtclust.f
+++ b/source/cluster/wham/src-HCD/srtclust.f
@@ -86,10 +86,8 @@ c----------------------------------------------------------------------
       include 'COMMON.CLUSTER'
       include 'COMMON.FREE'
       include 'COMMON.IOUNITS'
+      include 'COMMON.CONTROL'
       double precision prob(maxgr)
-      write (iout,
-     & '("Free energies, probabilities and rmsds of clusters at",
-     &   f6.1," K")') 1.0d0/(1.987d-3*beta_h(ib))
       prob(1)=1.0d0
       sumprob=1.0d0
       do i=2,ngr
@@ -100,18 +98,34 @@ c----------------------------------------------------------------------
         prob(i)=prob(i)/sumprob
       enddo
       sumprob=0.0d0
-      write(iout,'(/7x,4a20)') " RMSD","TMscore","GDT_TS","GDT_HA"
-      write(iout,'(a5,2x,a6,10a10)')"clust","efree","cl.ave.",
+      write (iout,*) 
+      if (refstr) then
+        write (iout,
+     & '("Free energies, probabilities and rmsds of clusters at",
+     &   f6.1," K")') 1.0d0/(1.987d-3*beta_h(ib))
+        write(iout,'(/7x,4a20)') " RMSD","TMscore","GDT_TS","GDT_HA"
+        write(iout,'(a5,2x,a6,10a10)')"clust","efree","cl.ave.",
      &   "ave.str.",
      &   "cl.ave.","ave.str","cl.ave","ave.str.","cl.ave","ave.str.",
      &   "prob","sumprob"
-      do i=1,ngr
-        sumprob=sumprob+prob(i)
-        write (iout,'(i3,2x,f8.1,2f10.3,6f10.4,2f10.4)') 
+        do i=1,ngr
+          sumprob=sumprob+prob(i)
+          write (iout,'(i3,2x,f8.1,2f10.3,6f10.4,2f10.4)') 
      &    i,totfree_gr(i)/beta_h(ib),
      &    rmsave(i),rms_closest(i),tmscore_ave(i),tmscore_closest(i),
      &    gdt_ts_ave(i),gdt_ts_closest(i),gdt_ha_ave(i),
      &    gdt_ha_closest(i),prob(i),sumprob
-      enddo
+        enddo
+      else
+        write (iout,
+     & '("Free energies and probabilities of clusters at",
+     &   f6.1," K")') 1.0d0/(1.987d-3*beta_h(ib))
+        write(iout,'(a5,2x,a6,3a10)')"clust","efree","prob","sumprob"
+        do i=1,ngr
+          sumprob=sumprob+prob(i)
+          write (iout,'(i3,2x,f8.1,2f10.4)') 
+     &    i,totfree_gr(i)/beta_h(ib),prob(i),sumprob
+        enddo
+      endif
       RETURN
       END