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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 : rdmm3
AUTHOR(S) : Pat Walters
DATE : 2-94
PURPOSE : routines to read an MM3 file
******/

#include "bbltyp.h"

int 
read_mm3(FILE *file1, ums_type *mol)
{
  char the_line[BUFF_SIZE];
  char temp[25];
  int i,j;
  int METHOD,IBETA,LRPI,NCONN,NATTACH,LABEL,NDC,ICONT;
  int conn,attach;
  int tokens;
  int a,b;
  int column;

  fgets(the_line,sizeof(the_line),file1);
  my_strncpy(temp,&the_line[60],1);
  METHOD = atoi(temp);
  my_strncpy(temp,&the_line[61],4);
  Atoms = atoi(temp);
  ShowProgress(Atoms,"Reading Atoms");
  initialize_ums(&mol);
  if (METHOD == 1)
  {
    fgets(the_line,sizeof(the_line),file1);
    my_strncpy(temp,&the_line[67],1);      
    IBETA = atoi(temp);
    my_strncpy(temp,&the_line[74],1);      
    LRPI = atoi(temp);
    my_strncpy(temp,&the_line[79],1);      
    ICONT = atoi(temp);
    if (ICONT == 1) /* CARD 1b */
      fgets(the_line,sizeof(the_line),file1);
    if (IBETA == 1) /* CARD 1c */
      fgets(the_line,sizeof(the_line),file1);
    if (LRPI != 0)  /* CARD 1d */
      fgets(the_line,sizeof(the_line),file1);
  }
  fgets(the_line,sizeof(the_line),file1);
  my_strncpy(temp,&the_line[2],5);      
  NCONN = atoi(temp);
  my_strncpy(temp,&the_line[25],5);      
  NATTACH = atoi(temp);
  Bonds = NCONN + NATTACH;
  my_strncpy(temp,&the_line[45],5);      
  LABEL = atoi(temp);
  my_strncpy(temp,&the_line[54],1);      
  NDC = atoi(temp);
  for (i = 0; i < LABEL; i++)
    fgets(the_line,sizeof(the_line),file1);
  if (NDC == 3)
    for (i = 1; i <= Atoms; i++)
      fgets(the_line,sizeof(the_line),file1);
  conn = 0;
/*  printf("NCONN = %d NATTCH = %d \n",NCONN,NATTACH); */
  for (i = 0; i < NCONN; i++)
  {
    fgets(the_line,sizeof(the_line),file1);
    tokens = count_tokens(the_line,"\t\n ");
    for (j = 0; j < (tokens - 1); j++)
    {
      a = atoi(gettoken(the_line,"\t\n ",j+1));
      b = atoi(gettoken(the_line,"\t\n ",j+2));
      if ((a != 0) && (b != 0))
      {
	Start(conn) = a;
	End(conn) = b;
	conn++;
      }
    }
  } 
  attach = conn;
  while (attach < conn + NATTACH)
  {
    fgets(the_line,sizeof(the_line),file1);
    tokens = count_tokens(the_line,"\t\n ");
    for (j = 0; j < tokens; j+=2)
    {
      Start(attach) = atoi(gettoken(the_line,"\t\n ",j+1));
      End(attach) = atoi(gettoken(the_line,"\t\n ",j+2));
      attach++;
    }
  } 
  Bonds = attach;

  column = locate_input_type("MM2");
  for (i = 1; i <= Atoms; i++)
  {
    UpdateProgress();
    fgets(the_line,sizeof(the_line),file1);
    X(i) = atof(gettoken(the_line,"\n\t ()",1));
    Y(i) = atof(gettoken(the_line,"\n\t ()",2));
    Z(i) = atof(gettoken(the_line,"\n\t ()",3));
    strcpy(temp,gettoken(&the_line[33],"\n\t ()",1));
    Atomic_number(i) = get_input_type(i,column,temp,Type(i),dummy);    
  }

  dissect_connection_table(mol);
  assign_bond_order(mol);
  return(TRUE);
}







Modified: Tue Jan 21 17:00:00 1997 GMT
Page accessed 4529 times since Sat Apr 17 21:36:45 1999 GMT