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

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

◆ have_carthessian

int PLMD::molfile::molfile_qm_metadata_t::have_carthessian

hessian in cartesian coords available

◆ have_inthessian

int PLMD::molfile::molfile_qm_metadata_t::have_inthessian

hessian in internal coords available

◆ have_normalmodes

int PLMD::molfile::molfile_qm_metadata_t::have_normalmodes

normal modes available

◆ have_sysinfo

int PLMD::molfile::molfile_qm_metadata_t::have_sysinfo

◆ ncart

int PLMD::molfile::molfile_qm_metadata_t::ncart

number cartesian coordinates

◆ nimag

int PLMD::molfile::molfile_qm_metadata_t::nimag

number of imaginary modes

◆ nintcoords

int PLMD::molfile::molfile_qm_metadata_t::nintcoords

number internal coordinates

◆ num_basis_atoms

int PLMD::molfile::molfile_qm_metadata_t::num_basis_atoms

number of atoms in basis set

◆ num_basis_funcs

int PLMD::molfile::molfile_qm_metadata_t::num_basis_funcs

number of uncontracted basis functions in basis array

◆ num_shells

int PLMD::molfile::molfile_qm_metadata_t::num_shells

total number of atomic shells

◆ wavef_size

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

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

molfile/molfile_plugin.h

Public Attributes