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	avg_bytes_per_timestep
	bytes per timestep More...

unsigned int	count
	total # timesteps; -1 if unknown More...

int	has_gradient
	if timestep contains gradient More...

int	has_occup_per_wavef [MOLFILE_MAXWAVEPERTS]
	orbital occupancy flags More...

int	has_orben_per_wavef [MOLFILE_MAXWAVEPERTS]
	orbital energy flags More...

int	num_charge_sets

int	num_orbitals_per_wavef [MOLFILE_MAXWAVEPERTS]

int	num_scfiter

int	num_wavef

int	wavef_size
	size of one wavefunction (# of gaussian basis fctns) 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

◆ avg_bytes_per_timestep

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

bytes per timestep

◆ count

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

total # timesteps; -1 if unknown

◆ has_gradient

int PLMD::molfile::molfile_qm_timestep_metadata::has_gradient

if timestep contains gradient

◆ has_occup_per_wavef

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

orbital occupancy flags

◆ has_orben_per_wavef

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

orbital energy flags

◆ num_charge_sets

int PLMD::molfile::molfile_qm_timestep_metadata::num_charge_sets

of charge values per atom

◆ num_orbitals_per_wavef

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

orbitals for each wavefunction

◆ num_scfiter

int PLMD::molfile::molfile_qm_timestep_metadata::num_scfiter

scf iterations for this ts

◆ num_wavef

int PLMD::molfile::molfile_qm_timestep_metadata::num_wavef

wavefunctions in this ts

◆ wavef_size

int PLMD::molfile::molfile_qm_timestep_metadata::wavef_size

size of one wavefunction (# of gaussian basis fctns)

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

molfile/molfile_plugin.h

Public Attributes