Unverified Commit 4801f013 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

correct logic error in reading of bop potential files

parent 2f83b320
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+9 −8
Original line number Diff line number Diff line
@@ -5298,22 +5298,23 @@ void PairBOP::read_table(char *filename)
    pass=0;
    i=0;
    if(nws==3) {
      while(fgets(s,MAXLINE,fp)!=NULL&&i<npairs) {
      for(i=0;i<npairs;i++) {
        utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
        sscanf(s,"%lf",&rcut3[i]);
        pass=1;
        i++;
      }
      if(pass==1) {
      for(i=0;i<npairs;i++) {
        for(j=0;j<nr;j++) {
            utils::sfgets(FLERR,s,MAXLINE,fp,filename,error);
          pass=0;
          while(fgets(s,MAXLINE,fp)!=NULL&&pass==0) {
            sscanf(s,"%lf%lf%lf%lf%lf",&pLong[i][j],&pLong[i][j+1]
              ,&pLong[i][j+2],&pLong[i][j+3],&pLong[i][j+4]);
            j+=4;
            pass=1;
          }
        }
      }
    }

    rcutall=0.0;
    for(i=0;i<npairs;i++) {
      if(rcut[i]>rcutall)