update

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

diff --git a/source/cluster/wham/src-M/srtclust.f b/source/cluster/wham/src-M/srtclust.f
index fc1b8f8..5d8b064 100644 (file)
--- a/source/cluster/wham/src-M/srtclust.f
+++ b/source/cluster/wham/src-M/srtclust.f
@@ -65,7 +65,30 @@ C
       ENDIF
    72 CONTINUE
    71 CONTINUE
-      write (iout,'("Free energies and probabilities of clusters at",
+      DO 81 IGR=1,NGR
+      LI=LICZ(IGR)
+      DO 82 I=1,LI 
+   82 IASS(NCONF(IGR,I))=IGR
+   81 CONTINUE
+      if (lgrp) then
+        do i=1,ncon
+          iass_tot(i,icut)=iass(i)
+c          write (iout,*) icut,i,iass(i),iass_tot(i,icut)
+        enddo
+      endif
+      return
+      end
+c----------------------------------------------------------------------
+      SUBROUTINE WRITE_STATS(ICUT,NCON,IB)
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'sizesclu.dat'
+      include 'COMMON.CLUSTER'
+      include 'COMMON.FREE'
+      include 'COMMON.IOUNITS'
+      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
@@ -77,22 +100,18 @@ C
         prob(i)=prob(i)/sumprob
       enddo
       sumprob=0.0d0
-      write (iout,'("clust   efree    prob sumprob")')
+      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,'(i5,f8.1,2f8.5)') i,totfree_gr(i)/beta_h(ib),
-     &    prob(i),sumprob
+        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
-      DO 81 IGR=1,NGR
-      LI=LICZ(IGR)
-      DO 82 I=1,LI 
-   82 IASS(NCONF(IGR,I))=IGR
-   81 CONTINUE
-      if (lgrp) then
-        do i=1,ncon
-          iass_tot(i,icut)=iass(i)
-c          write (iout,*) icut,i,iass(i),iass_tot(i,icut)
-        enddo
-      endif
       RETURN
       END