fixclu.f

最经典的分子对结软件

       subroutine fixclu(nn)
      include 'cluster.h'
       integer nn
ccc       cluster loop variable from main.
       integer i,j,k,l
ccc       do loop variables.

       if(nsphc(nn).gt.clusiz)then
            write(6,*)'reducing cluster',nn,nsphc(nn),nmax
            do 200 i=1,nsphc(nn)
                 k=0
   50            continue
                      k=k+1
                 if(tspcor(k,1).ne.spcors(itemp(nn,i),1).or.
     &              tspcor(k,2).ne.spcors(itemp(nn,i),2).or.
     &              tspcor(k,3).ne.spcors(itemp(nn,i),3))goto 50

                 do 400 l=k,nmax-1
                      tiatom(l)=tiatom(l+1)
                      tjatom(l)=tjatom(l+1)
                      trads(l)=trads(l+1)
                      tflagd(l)=tflagd(l+1)
                      do 350 j=1,3
                           tspcor(l,j)=tspcor(l+1,j)
  350                 continue
  400            continue
                 nmax=nmax-1
*                tiatom(k)=0
*                tjatom(k)=0
*                trads(k)=100.0
*                do 100 j=1,3
*                     tspcor((k),j)=0.0
* 100            continue
  200       continue

            i=1
  300       continue
                 i=i+1
                 if(tiatom(i).eq.0)then
                 endif
            if(i.lt.nmax)goto 300
            write(6,*)'nmax reduced to',nmax
       endif
       return
       end