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periodic_table.h File Reference

#include <string.h>
#include <ctype.h>

Go to the source code of this file.

Functions
const char *	get_pte_label (const int idx)
float	get_pte_mass (const int idx)
float	get_pte_vdw_radius (const int idx)
int	get_pte_idx (const char *label)
int	get_pte_idx_from_string (const char *label)
Variables
const char *	pte_label []
const int	nr_pte_entries = sizeof(pte_label) / sizeof(char *)
const float	pte_mass []
const float	pte_vdw_radius []

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Function Documentation

int get_pte_idx (  const char *    label )  [static]

Definition at line 133 of file periodic_table.h. References nr_pte_entries, and pte_label. Referenced by GEO_read_structure, get_coordinates, get_input_structure, get_traj_frame, parse_static_data, read_lammps_structure, read_lammpsyaml_structure, read_vasp5xdatcar_structure, read_vaspoutcar_structure, read_vaspposcar_structure, read_vaspxdatcar_structure, read_vaspxml_structure, read_xsf_structure, read_xyz_structure, write_structure, and xml_data_block.

int get_pte_idx_from_string (  const char *    label )  [static]

Definition at line 160 of file periodic_table.h. References nr_pte_entries, and pte_label. Referenced by get_fmoxyz, parseStructure, read_molden_structure, read_pdb_structure, and read_qcschema_structure.

const char* get_pte_label (  const int    idx )  [static]

Definition at line 95 of file periodic_table.h. References nr_pte_entries, and pte_label. Referenced by get_basis, get_internal_basis, read_vasp5xdatcar_structure, read_vaspoutcar_structure, read_vaspposcar_structure, and read_vaspxdatcar_structure.

float get_pte_mass (  const int    idx )  [static]

Definition at line 102 of file periodic_table.h. References nr_pte_entries, and pte_mass. Referenced by DEN_POT_WFK_read_structure, GEO_read_structure, parseStructure, read_cpmdlog_structure, read_cube_structure, read_gaussian_structure, read_hoomd_structure, read_lammps_structure, read_lammpsyaml_structure, read_pdb_structure, read_vasp5xdatcar_structure, read_vaspoutcar_structure, read_vaspposcar_structure, read_vaspxdatcar_structure, read_vaspxml_structure, read_xsf_structure, and read_xyz_structure.

float get_pte_vdw_radius (  const int    idx )  [static]

Definition at line 109 of file periodic_table.h. References nr_pte_entries, and pte_vdw_radius. Referenced by DEN_POT_WFK_read_structure, GEO_read_structure, parseStructure, read_cpmdlog_structure, read_cube_structure, read_gaussian_structure, read_hoomd_structure, read_lammps_structure, read_lammpsyaml_structure, read_pdb_structure, read_vasp5xdatcar_structure, read_vaspoutcar_structure, read_vaspposcar_structure, read_vaspxdatcar_structure, read_vaspxml_structure, read_xsf_structure, and read_xyz_structure.

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Variable Documentation

const int nr_pte_entries = sizeof(pte_label) / sizeof(char *) [static]

Definition at line 36 of file periodic_table.h. Referenced by get_pte_idx, get_pte_idx_from_string, get_pte_label, get_pte_mass, and get_pte_vdw_radius.

const char* pte_label[] [static]

Initial value: { "X", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P" , "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg" } Definition at line 23 of file periodic_table.h. Referenced by get_pte_idx, get_pte_idx_from_string, and get_pte_label.

const float pte_mass[] [static]

Initial value: { 0.00000, 1.00794, 4.00260, 6.941, 9.012182, 10.811, 12.0107, 14.0067, 15.9994, 18.9984032, 20.1797, 22.989770, 24.3050, 26.981538, 28.0855, 30.973761, 32.065, 35.453, 39.948, 39.0983, 40.078, 44.955910, 47.867, 50.9415, 51.9961, 54.938049, 55.845, 58.9332, 58.6934, 63.546, 65.409, 69.723, 72.64, 74.92160, 78.96, 79.904, 83.798, 85.4678, 87.62, 88.90585, 91.224, 92.90638, 95.94, 98.0, 101.07, 102.90550, 106.42, 107.8682, 112.411, 114.818, 118.710, 121.760, 127.60, 126.90447, 131.293, 132.90545, 137.327, 138.9055, 140.116, 140.90765, 144.24, 145.0, 150.36, 151.964, 157.25, 158.92534, 162.500, 164.93032, 167.259, 168.93421, 173.04, 174.967, 178.49, 180.9479, 183.84, 186.207, 190.23, 192.217, 195.078, 196.96655, 200.59, 204.3833, 207.2, 208.98038, 209.0, 210.0, 222.0, 223.0, 226.0, 227.0, 232.0381, 231.03588, 238.02891, 237.0, 244.0, 243.0, 247.0, 247.0, 251.0, 252.0, 257.0, 258.0, 259.0, 262.0, 261.0, 262.0, 266.0, 264.0, 269.0, 268.0, 271.0, 272.0 } Definition at line 39 of file periodic_table.h. Referenced by get_pte_mass.

const float pte_vdw_radius[] [static]

Initial value: { 1.5, 1.2, 1.4, 1.82, 2.0, 2.0, 1.7, 1.55, 1.52, 1.47, 1.54, 1.36, 1.18, 2.0, 2.1, 1.8, 1.8, 2.27, 1.88, 1.76, 1.37, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 1.63, 1.4, 1.39, 1.07, 2.0, 1.85, 1.9, 1.85, 2.02, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 1.63, 1.72, 1.58, 1.93, 2.17, 2.0, 2.06, 1.98, 2.16, 2.1, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 1.72, 1.66, 1.55, 1.96, 2.02, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 1.86, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0 } Definition at line 71 of file periodic_table.h. Referenced by get_pte_vdw_radius.

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