Sizes of various QM-related, timestep independent 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 | |
int | have_carthessian |
hessian in cartesian coords available More... | |
int | have_inthessian |
hessian in internal coords available More... | |
int | have_normalmodes |
normal modes available More... | |
int | have_sysinfo |
int | ncart |
number cartesian coordinates More... | |
int | nimag |
number of imaginary modes More... | |
int | nintcoords |
number internal coordinates More... | |
int | num_basis_atoms |
number of atoms in basis set More... | |
int | num_basis_funcs |
number of uncontracted basis functions in basis array More... | |
int | num_shells |
total number of atomic shells More... | |
int | wavef_size |
size of the wavefunction i.e. More... | |
Sizes of various QM-related, timestep independent data arrays which must be allocated by the caller (VMD) so that the plugin can fill in the arrays with data.
int PLMD::molfile::molfile_qm_metadata_t::have_carthessian |
hessian in cartesian coords available
int PLMD::molfile::molfile_qm_metadata_t::have_inthessian |
hessian in internal coords available
int PLMD::molfile::molfile_qm_metadata_t::have_normalmodes |
normal modes available
int PLMD::molfile::molfile_qm_metadata_t::have_sysinfo |
int PLMD::molfile::molfile_qm_metadata_t::ncart |
number cartesian coordinates
int PLMD::molfile::molfile_qm_metadata_t::nimag |
number of imaginary modes
int PLMD::molfile::molfile_qm_metadata_t::nintcoords |
number internal coordinates
int PLMD::molfile::molfile_qm_metadata_t::num_basis_atoms |
number of atoms in basis set
int PLMD::molfile::molfile_qm_metadata_t::num_basis_funcs |
number of uncontracted basis functions in basis array
int PLMD::molfile::molfile_qm_metadata_t::num_shells |
total number of atomic shells
int PLMD::molfile::molfile_qm_metadata_t::wavef_size |
size of the wavefunction i.e.
size of secular eq. or
gaussian basis functions
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