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molfile_qm_metadata_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes
int	nimag
int	nintcoords
int	ncart
int	num_basis_funcs
int	num_basis_atoms
int	num_shells
int	wavef_size
int	have_sysinfo
int	have_carthessian
int	have_inthessian
int	have_normalmodes

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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.

Definition at line 371 of file molfile_plugin.h.

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Member Data Documentation

int molfile_qm_metadata_t::have_carthessian

hessian in cartesian coords available Definition at line 388 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

int molfile_qm_metadata_t::have_inthessian

hessian in internal coords available Definition at line 389 of file molfile_plugin.h. Referenced by read_basis_metadata, read_gamess_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

int molfile_qm_metadata_t::have_normalmodes

normal modes available Definition at line 390 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

int molfile_qm_metadata_t::have_sysinfo

Definition at line 387 of file molfile_plugin.h. Referenced by read_basis_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

int molfile_qm_metadata_t::ncart

number cartesian coordinates Definition at line 375 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

int molfile_qm_metadata_t::nimag

number of imaginary modes Definition at line 373 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

int molfile_qm_metadata_t::nintcoords

number internal coordinates Definition at line 374 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

int molfile_qm_metadata_t::num_basis_atoms

number of atoms in basis set Definition at line 379 of file molfile_plugin.h. Referenced by read_basis_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

int molfile_qm_metadata_t::num_basis_funcs

number of uncontracted basis functions in basis array Definition at line 378 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

int molfile_qm_metadata_t::num_shells

total number of atomic shells Definition at line 380 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

int molfile_qm_metadata_t::wavef_size

size of the wavefunction i.e. size of secular eq. or # of cartesian contracted gaussian basis functions Definition at line 381 of file molfile_plugin.h. Referenced by read_basis_metadata, read_cpmdlog_metadata, read_gamess_metadata, read_gaussian_metadata, read_molden_metadata, read_orca_metadata, and read_qcschema_metadata.

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

• molfile_plugin.h

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