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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 []


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_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_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_pdb_structure, read_vasp5xdatcar_structure, read_vaspoutcar_structure, read_vaspposcar_structure, read_vaspxdatcar_structure, read_vaspxml_structure, read_xsf_structure, and read_xyz_structure.


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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