PLMD::molfile::molfile_qm_timestep_metadata Struct Reference

Sizes of various QM-related, per-timestep 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
unsigned int	count
	total # timesteps; -1 if unknown More...
unsigned int	avg_bytes_per_timestep
	bytes per timestep More...
int	has_gradient
	if timestep contains gradient More...
int	num_scfiter
	scf iterations for this ts More...
int	num_orbitals_per_wavef [MOLFILE_MAXWAVEPERTS]
	orbitals for each wavefunction More...
int	has_orben_per_wavef [MOLFILE_MAXWAVEPERTS]
	orbital energy flags More...
int	has_occup_per_wavef [MOLFILE_MAXWAVEPERTS]
	orbital occupancy flags More...
int	num_wavef
	wavefunctions in this ts More...
int	wavef_size
	size of one wavefunction (# of gaussian basis fctns) More...
int	num_charge_sets
	of charge values per atom More...

Detailed Description

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

Member Data Documentation

unsigned int PLMD::molfile::molfile_qm_timestep_metadata::avg_bytes_per_timestep

bytes per timestep

unsigned int PLMD::molfile::molfile_qm_timestep_metadata::count

total # timesteps; -1 if unknown

int PLMD::molfile::molfile_qm_timestep_metadata::has_gradient

if timestep contains gradient

int PLMD::molfile::molfile_qm_timestep_metadata::has_occup_per_wavef[MOLFILE_MAXWAVEPERTS]

orbital occupancy flags

int PLMD::molfile::molfile_qm_timestep_metadata::has_orben_per_wavef[MOLFILE_MAXWAVEPERTS]

orbital energy flags

int PLMD::molfile::molfile_qm_timestep_metadata::num_charge_sets

of charge values per atom

int PLMD::molfile::molfile_qm_timestep_metadata::num_orbitals_per_wavef[MOLFILE_MAXWAVEPERTS]

orbitals for each wavefunction

int PLMD::molfile::molfile_qm_timestep_metadata::num_scfiter

scf iterations for this ts

int PLMD::molfile::molfile_qm_timestep_metadata::num_wavef

wavefunctions in this ts

int PLMD::molfile::molfile_qm_timestep_metadata::wavef_size

size of one wavefunction (# of gaussian basis fctns)

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

• molfile/molfile_plugin.h