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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 : wrcache.c
AUTHOR(S) : Jack Smith (Union Carbide)
DATE : 02-09-94
PURPOSE : Routines to write a CAChe MolStruct file
******/

#include "bbltyp.h"

int 
write_cache(FILE *file1, ums_type *mol)
{ 
  int i,k,l;
  char type_name[5];
  int result;
  int atomic_number;
  int formal_charge;
  static char bondType[4][7] = {"single","double","triple","weak"};

  
  assign_bond_order(mol);

  fprintf(file1,"molstruct88_Apr_30_1993_11:02:29  0x1d00\n");
  fprintf(file1,"Written by Molecular Editor on \n");
  fprintf(file1,"Using data dictionary         9/9/93  4:47 AM\n");
  fprintf(file1,"Version 6\n");
  fprintf(file1,"local_transform\n");
  fprintf(file1,"0.100000 0.000000 0.000000 0.000000\n");
  fprintf(file1,"0.000000 0.100000 0.000000 0.000000\n");
  fprintf(file1,"0.000000 0.000000 0.100000 0.000000\n");
  fprintf(file1,"0.000000 0.000000 0.000000 1.000000\n");
  fprintf(file1,"object_class atom\n");
  fprintf(file1,"property xyz_coordinates MoleculeEditor angstrom 6 3 FLOAT\n");
  fprintf(file1,"property anum MoleculeEditor unit 0 1 INTEGER\n");
  fprintf(file1,"property sym MoleculeEditor noUnit 0 2 STRING\n");
  fprintf(file1,"property chrg MoleculeEditor charge_au 0 1 INTEGER\n");
  fprintf(file1,"property rflag MoleculeEditor noUnit 0 1 HEX\n");
  fprintf(file1,"ID xyz_coordinates             anum sym	chrg rflag\n");

  for(i = 1;i <= Atoms; i++)
  {
    result = get_output_type(i,"XYZ",Type(i),type_name,all_caps);
    formal_charge = 0;
    atomic_number = SymbToNum(type_name);
    
    fprintf(file1,"%3d %10.6f %10.6f %10.6f %2d %2s %2d 0x7052\n",
            i,X(i),Y(i),Z(i),atomic_number,type_name,formal_charge);
  }

  fprintf(file1,"property_flags:\n");
  fprintf(file1,"object_class bond\n");
  fprintf(file1,"property rflag MoleculeEditor noUnit 0 1 HEX\n");
  fprintf(file1,"property type MoleculeEditor noUnit 0 1 NAME\n");
  fprintf(file1,"property bond_order MoleculeEditor noUnit 4 1 FLOAT\n");
  fprintf(file1,"ID rflag type bond_order\n");

  for(i = 0; i < Bonds; i++)
  {
    fprintf(file1,"%3d 0x7005 %s\n",
            i+1,bondType[Bond_order(i)-1]);
  }

  fprintf(file1,"property_flags:\n");
  fprintf(file1,"object_class connector\n");
  fprintf(file1,"property dflag MoleculeEditor noUnit 0 1 HEX\n");
  fprintf(file1,"property objCls1 MoleculeEditor noUnit 0 1 NAME\n");
  fprintf(file1,"property objCls2 MoleculeEditor noUnit 0 1 NAME\n");
  fprintf(file1,"property objID1 MoleculeEditor noUnit 0 1 INTEGER\n");
  fprintf(file1,"property objID2 MoleculeEditor noUnit 0 1 INTEGER\n");
  fprintf(file1,"ID dflag objCls1 objCls2 objID1 objID2\n");

  for (k=0,l=1; k
  
Modified: Tue Jan 21 17:00:00 1997 GMT
Page accessed 4666 times since Sat Apr 17 21:37:08 1999 GMT