molfile_qm_metadata_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes

unsigned int nimag

unsigned int nintcoords

unsigned int ncart

unsigned int num_basis_funcs

unsigned int num_shells

unsigned int orbital_counter

unsigned int num_traj_points

unsigned int have_trajectory

Detailed Description

Sizes of various QM-related data arrays which must be allocated by the caller (VMD) so that the plugin can fill in the arrays with data.

Definition at line 192 of file molfile_plugin.h.

unsigned int molfile_qm_metadata_t::have_trajectory

Definition at line 205 of file molfile_plugin.h.

unsigned int molfile_qm_metadata_t::ncart

Definition at line 196 of file molfile_plugin.h.

unsigned int molfile_qm_metadata_t::nimag

Definition at line 194 of file molfile_plugin.h.

unsigned int molfile_qm_metadata_t::nintcoords

Definition at line 195 of file molfile_plugin.h.

unsigned int molfile_qm_metadata_t::num_basis_funcs

Definition at line 199 of file molfile_plugin.h.

unsigned int molfile_qm_metadata_t::num_shells

Definition at line 200 of file molfile_plugin.h.

unsigned int molfile_qm_metadata_t::num_traj_points

Definition at line 204 of file molfile_plugin.h.

unsigned int molfile_qm_metadata_t::orbital_counter

Definition at line 201 of file molfile_plugin.h.

The documentation for this struct was generated from the following file:

Generated on Fri Aug 29 01:40:49 2008 for VMD Plugins (current) by