source/cluster/wham/src-HCD-5D/srtclust.f

   1       SUBROUTINE SRTCLUST(ICUT,NCON,IB)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'sizesclu.dat'
   5       include 'COMMON.CLUSTER'
   6       include 'COMMON.FREE'
   7       include 'COMMON.IOUNITS'
   8       double precision prob(maxgr)
   9 c
  10 c Compute free energies of clusters
  11 c
  12       do igr=1,ngr
  13       emin=totfree(nconf(igr,1))
  14       totfree_gr(igr)=1.0d0
  15       do i=2,licz(igr)
  16         ii=nconf(igr,i)
  17         totfree_gr(igr)=totfree_gr(igr)+dexp(-totfree(ii)+emin)
  18       enddo
  19 c      write (iout,*) "igr",igr," totfree",emin,
  20 c     &    " totfree_gr",totfree_gr(igr)
  21       totfree_gr(igr)=emin-dlog(totfree_gr(igr))
  22 c      write (iout,*) igr," efree",totfree_gr(igr)/beta_h(ib)
  23       enddo
  24 C
  25 C  SORT CONFORMATIONS IN GROUPS ACC. TO ENERGY
  26 C
  27       DO 16 IGR=1,NGR
  28       LIGR=LICZ(IGR)
  29       DO 17 ICO=1,LIGR-1
  30       IND1=NCONF(IGR,ICO)
  31       ENE=totfree(IND1)
  32       DO 18 JCO=ICO+1,LIGR
  33       IND2=NCONF(IGR,JCO)
  34       EN1=totfree(IND2)
  35       IF (EN1.LT.ENE) THEN
  36         NCONF(IGR,ICO)=IND2
  37         NCONF(IGR,JCO)=IND1
  38         IND1=IND2
  39         ENE=EN1
  40       ENDIF
  41    18 CONTINUE
  42    17 CONTINUE
  43    16 CONTINUE
  44 C
  45 C  SORT GROUPS
  46 C
  47       DO 71 IGR=1,NGR
  48       ENE=totfree_gr(IGR)
  49       DO 72 JGR=IGR+1,NGR
  50       EN1=totfree_gr(JGR)
  51       IF (EN1.LT.ENE) THEN
  52         LI1=LICZ(IGR)
  53         LI2=LICZ(JGR)
  54         LI=MAX0(LI1,LI2)
  55         DO 73 I=1,LI
  56         NCO=NCONF(IGR,I)
  57         NCONF(IGR,I)=NCONF(JGR,I)
  58         NCONF(JGR,I)=NCO
  59    73   CONTINUE
  60         totfree_gr(igr)=en1
  61         totfree_gr(jgr)=ene
  62         ENE=EN1
  63         LICZ(IGR)=LI2
  64         LICZ(JGR)=LI1
  65       ENDIF
  66    72 CONTINUE
  67    71 CONTINUE
  68       DO 81 IGR=1,NGR
  69       LI=LICZ(IGR)
  70       DO 82 I=1,LI
  71    82 IASS(NCONF(IGR,I))=IGR
  72    81 CONTINUE
  73       if (lgrp) then
  74         do i=1,ncon
  75           iass_tot(i,icut)=iass(i)
  76 c          write (iout,*) icut,i,iass(i),iass_tot(i,icut)
  77         enddo
  78       endif
  79       return
  80       end
  81 c----------------------------------------------------------------------
  82       SUBROUTINE WRITE_STATS(ICUT,NCON,IB)
  83       implicit real*8 (a-h,o-z)
  84       include 'DIMENSIONS'
  85       include 'sizesclu.dat'
  86       include 'COMMON.CLUSTER'
  87       include 'COMMON.FREE'
  88       include 'COMMON.IOUNITS'
  89       double precision prob(maxgr)
  90       write (iout,
  91      & '("Free energies, probabilities and rmsds of clusters at",
  92      &   f6.1," K")') 1.0d0/(1.987d-3*beta_h(ib))
  93       prob(1)=1.0d0
  94       sumprob=1.0d0
  95       do i=2,ngr
  96         prob(i)=dexp(-(totfree_gr(i)-totfree_gr(1)))
  97         sumprob=sumprob+prob(i)
  98       enddo
  99       do i=1,ngr
 100         prob(i)=prob(i)/sumprob
 101       enddo
 102       sumprob=0.0d0
 103       write(iout,'(/7x,4a20)') " RMSD","TMscore","GDT_TS","GDT_HA"
 104       write(iout,'(a5,2x,a6,10a10)')"clust","efree","cl.ave.",
 105      &   "ave.str.",
 106      &   "cl.ave.","ave.str","cl.ave","ave.str.","cl.ave","ave.str.",
 107      &   "prob","sumprob"
 108       do i=1,ngr
 109         sumprob=sumprob+prob(i)
 110         write (iout,'(i3,2x,f8.1,2f10.3,6f10.4,2f10.4)')
 111      &    i,totfree_gr(i)/beta_h(ib),
 112      &    rmsave(i),rms_closest(i),tmscore_ave(i),tmscore_closest(i),
 113      &    gdt_ts_ave(i),gdt_ts_closest(i),gdt_ha_ave(i),
 114      &    gdt_ha_closest(i),prob(i),sumprob
 115       enddo
 116       RETURN
 117       END