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/*********
This file is part of the Babel Program
Copyright (C) 1992-96 W. Patrick Walters and Matthew T. Stahl 
All Rights Reserved 
All Rights Reserved 
All Rights Reserved 
All Rights Reserved 
For more information please contact :

babel@mercury.aichem.arizona.edu
--------------------------------------------------------------------------------

FILE : wrpsgvbz.c
AUTHOR(S) : Pat Walters, Matthew Stahl, Tom Pollard
DATE : 1-96
PURPOSE : Routines to write a PS-GVB Z-Matrix input file

******/

#include "bbltyp.h"

int
write_psgvb_zmat(FILE *file1, ums_type *mol)
{
  int i=0;
  char type_name[5];
  char type_nameA[5];
  char type_nameB[5];
  char type_nameC[5];
  double a,d;
  int result;
  FILE *file2;
  char buffer[BUFF_SIZE];
  char babel_dir[BUFF_SIZE];

  if (Atoms > 0)
  {
    initialize_internal(&mol);
    cartint(mol);
    cartgeom(mol);
  }

  if ((file2 = fopen("psgvb.hdr","r")) != NULL)
  {
    while (fgets(buffer,sizeof(buffer),file2))
      fprintf(file1,"%s",buffer);

    if (file2)
      fclose(file2);
  }
  else
    if (getenv("BABEL_DIR"))
    {
      strcpy(babel_dir,getenv("BABEL_DIR"));
      strcat(babel_dir,"/psgvb.hdr");

      if ((file2 = fopen(babel_dir,"r")) != NULL)
      {
        while (fgets(buffer,sizeof(buffer),file2))
          fprintf(file1,"%s",buffer);

        if (file2)
          fclose(file2);
      }
    }
    else
    {
      fprintf(file1,"inv0230\n");
      fprintf(file1,"JOB: JOBNAME\n");
      fprintf(file1,"DIR: EXEDIR TEMPDIR\n");
    }

      fprintf(file1,"This PS-GVB input file generated by Babel %s\n",BABEL_VERSION);
      fprintf(file1,"$zmat\n");

  for(i=1; i <= Atoms; i++)
  {
    strcpy(type_name,Type(i));
    result = get_output_type(i,"XYZ",Type(i),type_name,all_caps);
    clean_atom_type(type_name);

    if (i>1)
    {
        strcpy(type_nameA,Type(NA(i)));
        result = get_output_type(i,"XYZ",Type(NA(i)),type_nameA,all_caps);
        clean_atom_type(type_nameA);
    }

    if (i>2)
    {
        strcpy(type_nameB,Type(NB(i)));
        result = get_output_type(i,"XYZ",Type(NB(i)),type_nameB,all_caps);
        clean_atom_type(type_nameB);
    }

    if (i>3)
    {
        strcpy(type_nameC,Type(NC(i)));
        result = get_output_type(i,"XYZ",Type(NC(i)),type_nameC,all_caps);
        clean_atom_type(type_nameC);
    }

    switch(i)
    {
    case 1 :
      fprintf(file1,"%s%d \n",type_name,i);
      break;
    case 2 :
      fprintf(file1,"%s%d    %s%d r%d \n",
              type_name, i,
              type_nameA,NA(i),i);
      break;
    case 3 :
      fprintf(file1,"%s%d    %s%d r%d    %s%d a%d\n",
              type_name,i,
              type_nameA,NA(i),i,
              type_nameB,NB(i),i);
      break;
    default :
      fprintf(file1,"%s%d    %s%d r%d    %s%d a%d    %s%d d%d\n",
              type_name,i,
              type_nameA,NA(i),i,
              type_nameB,NB(i),i,
              type_nameC,NC(i),i);
    }
  }

  fprintf(file1,"$\n$zvar\n");

  for(i=2; i <= Atoms; i++)
  {
    switch(i)
    {
    case 2 :
      fprintf(file1,"r2= %12.7f\n",R(2));
      break;
    case 3 :
      fprintf(file1,"r3= %12.7f  a3= %12.7f\n",
              R(3), W(i));
      break;
    default :
        fprintf(file1,"r%d= %12.7f  a%d= %12.7f  d%d= %12.7f\n",
                i,R(i),
                i,W(i),
                i,T(i));
      break;
    }
  }

  if (strcmp(OutputKeywords,"KEYWORDS GO HERE") == 0)
    strcpy(OutputKeywords," ");
  fprintf(file1,"$\n$gen\n%s\n$\n",OutputKeywords);

  return(TRUE);
}
Modified: Tue Jan 21 17:00:00 1997 GMT
Page accessed 3864 times since Sat Apr 17 21:37:25 1999 GMT