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... | |
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.
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 |
int PLMD::molfile::molfile_qm_timestep_metadata::num_orbitals_per_wavef[MOLFILE_MAXWAVEPERTS] |
int PLMD::molfile::molfile_qm_timestep_metadata::num_scfiter |
int PLMD::molfile::molfile_qm_timestep_metadata::num_wavef |
int PLMD::molfile::molfile_qm_timestep_metadata::wavef_size |
size of one wavefunction (# of gaussian basis fctns)
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