PLMD::molfile::molfile_qm_metadata_t Struct Reference

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

#include <molfile_plugin.h>

Public Attributes
int	nimag
	number of imaginary modes More...
int	nintcoords
	number internal coordinates More...
int	ncart
	number cartesian coordinates More...
int	num_basis_funcs
	number of uncontracted basis functions in basis array More...
int	num_basis_atoms
	number of atoms in basis set More...
int	num_shells
	total number of atomic shells More...
int	wavef_size
	size of the wavefunction i.e. More...
int	have_sysinfo
int	have_carthessian
	hessian in cartesian coords available More...
int	have_inthessian
	hessian in internal coords available More...
int	have_normalmodes
	normal modes available More...

Detailed Description

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

Member Data Documentation

int PLMD::molfile::molfile_qm_metadata_t::have_carthessian

hessian in cartesian coords available

int PLMD::molfile::molfile_qm_metadata_t::have_inthessian

hessian in internal coords available

int PLMD::molfile::molfile_qm_metadata_t::have_normalmodes

normal modes available

int PLMD::molfile::molfile_qm_metadata_t::have_sysinfo

int PLMD::molfile::molfile_qm_metadata_t::ncart

number cartesian coordinates

int PLMD::molfile::molfile_qm_metadata_t::nimag

number of imaginary modes

int PLMD::molfile::molfile_qm_metadata_t::nintcoords

number internal coordinates

int PLMD::molfile::molfile_qm_metadata_t::num_basis_atoms

number of atoms in basis set

int PLMD::molfile::molfile_qm_metadata_t::num_basis_funcs

number of uncontracted basis functions in basis array

int PLMD::molfile::molfile_qm_metadata_t::num_shells

total number of atomic shells

int PLMD::molfile::molfile_qm_metadata_t::wavef_size

size of the wavefunction i.e.

size of secular eq. or

of cartesian contracted

gaussian basis functions

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

• molfile/molfile_plugin.h