Main Page   Alphabetical List   Compound List   File List   Compound Members   File Members   Related Pages  

ReadMDLMol.C File Reference

#include "ReadMDLMol.h"
#include "Molecule.h"
#include "Atom.h"

Go to the source code of this file.

Functions

int read_mdl_header (FILE *infile, int *natoms, int *nbonds)
int write_mdl_atom (FILE *outfile, const mdl_atom &atom)
int read_mdl_atom (FILE *infile, mdl_atom *atom)
int read_mdl_bond (FILE *infile, mdl_bond *bond)
int write_mdl_bond (FILE *infile, const mdl_bond &bond)
int write_mdl_trailer (FILE *outfile)
int molecule_mdl (Molecule *mol, const char *molfile)


Function Documentation

int molecule_mdl Molecule *    mol,
const char *    molfile
 

Definition at line 149 of file ReadMDLMol.C.

References mdl_bond::bond_from, mdl_bond::bond_to, mdl_atom::charge, FALSE, mdl_atom::mass_difference, read_mdl_atom, read_mdl_bond, read_mdl_header, mdl_atom::symbol, TRUE, mdl_atom::x, mdl_atom::y, and mdl_atom::z.

int read_mdl_atom FILE *    infile,
mdl_atom   atom
 

Definition at line 71 of file ReadMDLMol.C.

References mdl_atom::charge, mdl_atom::hcount, mdl_atom::mass_difference, mdl_atom::stereo_care_box, mdl_atom::stereo_parity, mdl_atom::symbol, mdl_atom::valence, mdl_atom::x, mdl_atom::y, and mdl_atom::z.

int read_mdl_bond FILE *    infile,
mdl_bond   bond
 

Definition at line 107 of file ReadMDLMol.C.

References mdl_bond::bond_from, mdl_bond::bond_stereo, mdl_bond::bond_to, and mdl_bond::bond_type.

int read_mdl_header FILE *    infile,
int *    natoms,
int *    nbonds
 

Definition at line 33 of file ReadMDLMol.C.

int write_mdl_atom FILE *    outfile,
const mdl_atom   atom
 

Definition at line 57 of file ReadMDLMol.C.

References mdl_atom::charge, mdl_atom::hcount, mdl_atom::mass_difference, mdl_atom::stereo_care_box, mdl_atom::stereo_parity, mdl_atom::symbol, mdl_atom::valence, mdl_atom::x, mdl_atom::y, and mdl_atom::z.

int write_mdl_bond FILE *    infile,
const mdl_bond   bond
 

Definition at line 133 of file ReadMDLMol.C.

References mdl_bond::bond_from, mdl_bond::bond_stereo, mdl_bond::bond_to, and mdl_bond::bond_type.

int write_mdl_trailer FILE *    outfile
 

Definition at line 142 of file ReadMDLMol.C.


Generated on Wed Mar 22 13:15:34 2006 for VMD Plugins (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002