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
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