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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


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.


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.


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