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molfile_qm_timestep_metadata Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes
unsigned int	count
unsigned int	avg_bytes_per_timestep
int	has_gradient
int	num_scfiter
int	num_orbitals_per_wavef [MOLFILE_MAXWAVEPERTS]
int	has_orben_per_wavef [MOLFILE_MAXWAVEPERTS]
int	has_occup_per_wavef [MOLFILE_MAXWAVEPERTS]
int	num_wavef
int	wavef_size
int	num_charge_sets

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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.

Definition at line 532 of file molfile_plugin.h.

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Member Data Documentation

unsigned int molfile_qm_timestep_metadata::avg_bytes_per_timestep

bytes per timestep Definition at line 534 of file molfile_plugin.h.

unsigned int molfile_qm_timestep_metadata::count

total # timesteps; -1 if unknown Definition at line 533 of file molfile_plugin.h. Referenced by read_qm_timestep_metadata.

int molfile_qm_timestep_metadata::has_gradient

if timestep contains gradient Definition at line 535 of file molfile_plugin.h. Referenced by read_qm_timestep_metadata.

int molfile_qm_timestep_metadata::has_occup_per_wavef[MOLFILE_MAXWAVEPERTS]

orbital occupancy flags Definition at line 539 of file molfile_plugin.h. Referenced by read_qm_timestep_metadata.

int molfile_qm_timestep_metadata::has_orben_per_wavef[MOLFILE_MAXWAVEPERTS]

orbital energy flags Definition at line 538 of file molfile_plugin.h. Referenced by read_qm_timestep_metadata.

int molfile_qm_timestep_metadata::num_charge_sets

# of charge values per atom Definition at line 543 of file molfile_plugin.h. Referenced by read_qm_timestep_metadata.

int molfile_qm_timestep_metadata::num_orbitals_per_wavef[MOLFILE_MAXWAVEPERTS]

# orbitals for each wavefunction Definition at line 537 of file molfile_plugin.h. Referenced by read_qm_timestep_metadata.

int molfile_qm_timestep_metadata::num_scfiter

# scf iterations for this ts Definition at line 536 of file molfile_plugin.h. Referenced by read_qm_timestep_metadata.

int molfile_qm_timestep_metadata::num_wavef

# wavefunctions in this ts Definition at line 540 of file molfile_plugin.h. Referenced by read_qm_timestep_metadata.

int molfile_qm_timestep_metadata::wavef_size

size of one wavefunction (# of gaussian basis fctns) Definition at line 541 of file molfile_plugin.h. Referenced by read_qm_timestep_metadata.

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

• molfile_plugin.h

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