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qm_atom_t Struct Reference

#include <gaussianplugin.h>

List of all members.

Public Attributes

char type [8]
int atomicnum
float x
float y
float z


Detailed Description

structure for storing temporary values read in from the gaussian output file

Definition at line 82 of file gaussianplugin.h.


Member Data Documentation

int qm_atom_t::atomicnum
 

Definition at line 101 of file qmplugin.h.

Referenced by fill_basis_arrays, get_basis, get_coordinates, get_fmoxyz, get_input_structure, get_internal_basis, get_traj_frame, parse_static_data, print_input_data, read_cpmdlog_structure, read_gamess_structure, read_gaussian_structure, read_molden_structure, and read_orca_structure.

char qm_atom_t::type
 

Definition at line 99 of file qmplugin.h.

Referenced by fill_basis_arrays, get_basis, get_coordinates, get_fmoxyz, get_input_structure, get_traj_frame, parse_static_data, print_input_data, read_cpmdlog_structure, read_gamess_structure, read_gaussian_structure, read_molden_structure, and read_orca_structure.

float qm_atom_t::x
 

Definition at line 103 of file qmplugin.h.

Referenced by get_coordinates, get_fmoxyz, get_int_coordinates, get_traj_frame, parse_static_data, print_input_data, read_geom_block, read_molden_structure, and read_timestep.

float qm_atom_t::y
 

Definition at line 103 of file qmplugin.h.

Referenced by get_coordinates, get_fmoxyz, get_int_coordinates, get_traj_frame, parse_static_data, print_input_data, read_geom_block, read_molden_structure, and read_timestep.

float qm_atom_t::z
 

Definition at line 103 of file qmplugin.h.

Referenced by get_coordinates, get_fmoxyz, get_int_coordinates, get_traj_frame, parse_static_data, print_input_data, read_geom_block, read_molden_structure, and read_timestep.


The documentation for this struct was generated from the following files:
Generated on Tue Jan 21 02:56:38 2020 for VMD Plugins (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002