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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 : rdvm.c
AUTHOR(S) : Jrg-Rdiger Hill
DATE : 1-99
PURPOSE : routine to read the Viewmol format
******/
#include<stdlib.h>
#include "bbltyp.h"
int
read_viewmol(FILE *file1, ums_type *mol)
{
struct ATOM {double x, y, z;
char symbol[3];
} *atoms;
char the_line[BUFF_SIZE];
float bo;
int mna=50, b1, b2;
int i;
while (fgets(the_line,sizeof(the_line),file1) != NULL)
if (the_line[0] == '$') break;
if ((atoms=(struct ATOM *)calloc((size_t)mna, sizeof(struct ATOM))) == NULL)
{
show_warning("Unable to allocate memory.");
return(FALSE);
}
if (strstr(the_line, "$coord"))
{
Atoms=0;
while (fgets(the_line,sizeof(the_line),file1) != NULL)
{
if (the_line[0] == '$') break;
atoms[Atoms].x=atof(strtok(the_line, " \t"));
atoms[Atoms].y=atof(strtok(NULL, " \t"));
atoms[Atoms].z=atof(strtok(NULL, " \t"));
strcpy(atoms[Atoms].symbol, strtok(NULL, " \t"));
if (++Atoms > mna)
{
mna+=50;
if ((atoms=(struct ATOM *)realloc((void *)atoms, (size_t)(mna*sizeof(struct ATOM)))) == NULL)
{
show_warning("Unable to allocate memory.");
return(FALSE);
}
}
}
ShowProgress(Atoms,"Reading Atoms");
initialize_ums(&mol);
for (i=0; i<Atoms; i++)
{
UpdateProgress();
X(i+1)=atoms[i].x*0.52917706;
Y(i+1)=atoms[i].y*0.52917706;
Z(i+1)=atoms[i].z*0.52917706;
strcpy(Type(i+1), atoms[i].symbol);
clean_atom_type(Type(i+1));
}
free(atoms);
assign_radii(mol);
}
else if (strstr(the_line, "$bonds"))
{
Bonds=0;
while (fgets(the_line,sizeof(the_line),file1) != NULL)
{
if (the_line[0] == '$') break;
sscanf(the_line, "%d %d %f", &b1, &b2, &bo);
if (bo != (-1))
{
Start(Bonds)=b1;
End(Bonds)=b2;
if (bo > 1)
Bond_order(Bonds)=(int)bo;
else
Bond_order(Bonds)=1;
Bonds++;
}
}
}
else
return(FALSE);
while (fgets(the_line,sizeof(the_line),file1) != NULL);
assign_types(mol);
build_connection_table(mol);
return(TRUE);
}
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