source/cluster/unres/src/srtclust.f

   1       SUBROUTINE SRTCLUST(ICUT,NCON)
   2       include 'DIMENSIONS'
   3       include 'sizesclu.dat'
   4       include 'COMMON.CLUSTER'
   5       include 'COMMON.IOUNITS'
   6 C
   7 C  SORT CONFORMATIONS IN GROUPS ACC. TO ENERGY
   8 C
   9       DO 16 IGR=1,NGR
  10       LIGR=LICZ(IGR)
  11       DO 17 ICO=1,LIGR-1
  12       IND1=NCONF(IGR,ICO)
  13       ENE=totfree(IND1)
  14       DO 18 JCO=ICO+1,LIGR
  15       IND2=NCONF(IGR,JCO)
  16       EN1=totfree(IND2)
  17       IF (EN1.LT.ENE) THEN
  18         NCONF(IGR,ICO)=IND2
  19         NCONF(IGR,JCO)=IND1
  20         IND1=IND2
  21         ENE=EN1
  22       ENDIF
  23    18 CONTINUE
  24    17 CONTINUE
  25    16 CONTINUE
  26 C
  27 C  SORT GROUPS
  28 C
  29       DO 71 IGR=1,NGR
  30       ENE=totfree(NCONF(IGR,1))
  31       DO 72 JGR=IGR+1,NGR
  32       EN1=totfree(NCONF(JGR,1))
  33       IF (EN1.LT.ENE) THEN
  34         LI1=LICZ(IGR)
  35         LI2=LICZ(JGR)
  36         LI=MAX0(LI1,LI2)
  37         DO 73 I=1,LI
  38         NCO=NCONF(IGR,I)
  39         NCONF(IGR,I)=NCONF(JGR,I)
  40         NCONF(JGR,I)=NCO
  41    73   CONTINUE
  42         ENE=EN1
  43         LICZ(IGR)=LI2
  44         LICZ(JGR)=LI1
  45       ENDIF
  46    72 CONTINUE
  47    71 CONTINUE
  48       DO 81 IGR=1,NGR
  49       LI=LICZ(IGR)
  50       DO 82 I=1,LI
  51    82 IASS(NCONF(IGR,I))=IGR
  52    81 CONTINUE
  53       if (lgrp) then
  54         do i=1,ncon
  55           iass_tot(i,icut)=iass(i)
  56 c          write (iout,*) icut,i,iass(i),iass_tot(i,icut)
  57         enddo
  58       endif
  59       RETURN
  60       END