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This file is part of the Babel Program
Copyright (C) 1992-96 W. Patrick Walters and Matthew T. Stahl 
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FILE : wrpcmod.c
AUTHOR(S) : Abby Parrill
DATE : 6-94
PURPOSE : Write a pcmodel file into the UMS


#include "bbltyp.h"

int write_pcmod(FILE *file1, ums_type *mol)
  int i;
  int j;
  char temp_type[5];
  int type_name;
  int bo;
  fprintf(file1,"{PCM %s\n",OutfileName);
  fprintf(file1,"NA %d\n",Atoms);
  for (i = 1; i <= Atoms; i++)
    type_name = atoi(temp_type);
    type_name = update_mm2_types(mol,i,type_name);

    fprintf(file1,"AT %d %d %8.4f %8.4f %8.4f B", i, type_name, X(i), Y(i),
    for (j = 0; j < Valence(i); j++)
      bo = get_bond_order(mol,i,Connection(i,j));
      fprintf(file1," %d %d", Connection(i,j), bo);


Modified: Tue Jan 21 17:00:00 1997 GMT
Page accessed 5218 times since Sat Apr 17 21:37:24 1999 GMT