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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


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.


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.


The documentation for this struct was generated from the following file:
Generated on Tue Jan 21 02:56:36 2020 for VMD Plugins (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002