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elements.h
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/**********************************************************************
Copyright (C) 2017 Noel M. O'Boyle
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
#ifndef OB_ELEMENTS_H
#define OB_ELEMENTS_H
#include <openbabel/babelconfig.h>
namespace OpenBabel
{
namespace OBElements {
OBAPI const char* GetSymbol(unsigned int atomic_number);
OBAPI const char* GetName(unsigned int atomic_number);
OBAPI double GetMass(unsigned int atomic_number);
OBAPI double GetExactMass(unsigned int atomic_number, unsigned int isotope=0);
// //! \return the atomic number matching the element symbol
OBAPI unsigned int GetAtomicNum(const char* ptr);
OBAPI double GetAllredRochowElectroNeg(unsigned int atomic_number);
OBAPI double GetCovalentRad(unsigned int atomic_number);
OBAPI double GetVdwRad(unsigned int atomic_number);
OBAPI double GetElectronAffinity(unsigned int atomic_number);
OBAPI double GetIonization(unsigned int atomic_number);
OBAPI unsigned int GetMaxBonds(unsigned int atomic_number);
OBAPI double GetElectroNeg(unsigned int atomic_number);
OBAPI void GetRGB(unsigned int atomic_number, double *r, double *g, double *b);
const unsigned int Dummy = 0;
const unsigned int Hydrogen = 1;
const unsigned int H = 1;
const unsigned int Helium = 2;
const unsigned int He = 2;
const unsigned int Lithium = 3;
const unsigned int Li = 3;
const unsigned int Beryllium = 4;
const unsigned int Be = 4;
const unsigned int Boron = 5;
const unsigned int B = 5;
const unsigned int Carbon = 6;
const unsigned int C = 6;
const unsigned int Nitrogen = 7;
const unsigned int N = 7;
const unsigned int Oxygen = 8;
const unsigned int O = 8;
const unsigned int Fluorine = 9;
const unsigned int F = 9;
const unsigned int Neon = 10;
const unsigned int Ne = 10;
const unsigned int Sodium = 11;
const unsigned int Na = 11;
const unsigned int Magnesium = 12;
const unsigned int Mg = 12;
const unsigned int Aluminium = 13;
const unsigned int Al = 13;
const unsigned int Silicon = 14;
const unsigned int Si = 14;
const unsigned int Phosphorus = 15;
const unsigned int P = 15;
const unsigned int Sulfur = 16;
const unsigned int S = 16;
const unsigned int Chlorine = 17;
const unsigned int Cl = 17;
const unsigned int Argon = 18;
const unsigned int Ar = 18;
const unsigned int Potassium = 19;
const unsigned int K = 19;
const unsigned int Calcium = 20;
const unsigned int Ca = 20;
const unsigned int Scandium = 21;
const unsigned int Sc = 21;
const unsigned int Titanium = 22;
const unsigned int Ti = 22;
const unsigned int Vanadium = 23;
const unsigned int V = 23;
const unsigned int Chromium = 24;
const unsigned int Cr = 24;
const unsigned int Manganese = 25;
const unsigned int Mn = 25;
const unsigned int Iron = 26;
const unsigned int Fe = 26;
const unsigned int Cobalt = 27;
const unsigned int Co = 27;
const unsigned int Nickel = 28;
const unsigned int Ni = 28;
const unsigned int Copper = 29;
const unsigned int Cu = 29;
const unsigned int Zinc = 30;
const unsigned int Zn = 30;
const unsigned int Gallium = 31;
const unsigned int Ga = 31;
const unsigned int Germanium = 32;
const unsigned int Ge = 32;
const unsigned int Arsenic = 33;
const unsigned int As = 33;
const unsigned int Selenium = 34;
const unsigned int Se = 34;
const unsigned int Bromine = 35;
const unsigned int Br = 35;
const unsigned int Krypton = 36;
const unsigned int Kr = 36;
const unsigned int Rubidium = 37;
const unsigned int Rb = 37;
const unsigned int Strontium = 38;
const unsigned int Sr = 38;
const unsigned int Yttrium = 39;
const unsigned int Y = 39;
const unsigned int Zirconium = 40;
const unsigned int Zr = 40;
const unsigned int Niobium = 41;
const unsigned int Nb = 41;
const unsigned int Molybdenum = 42;
const unsigned int Mo = 42;
const unsigned int Technetium = 43;
const unsigned int Tc = 43;
const unsigned int Ruthenium = 44;
const unsigned int Ru = 44;
const unsigned int Rhodium = 45;
const unsigned int Rh = 45;
const unsigned int Palladium = 46;
const unsigned int Pd = 46;
const unsigned int Silver = 47;
const unsigned int Ag = 47;
const unsigned int Cadmium = 48;
const unsigned int Cd = 48;
const unsigned int Indium = 49;
const unsigned int In = 49;
const unsigned int Tin = 50;
const unsigned int Sn = 50;
const unsigned int Antimony = 51;
const unsigned int Sb = 51;
const unsigned int Tellurium = 52;
const unsigned int Te = 52;
const unsigned int Iodine = 53;
const unsigned int I = 53;
const unsigned int Xenon = 54;
const unsigned int Xe = 54;
const unsigned int Caesium = 55;
const unsigned int Cs = 55;
const unsigned int Barium = 56;
const unsigned int Ba = 56;
const unsigned int Lanthanum = 57;
const unsigned int La = 57;
const unsigned int Cerium = 58;
const unsigned int Ce = 58;
const unsigned int Praseodymium = 59;
const unsigned int Pr = 59;
const unsigned int Neodymium = 60;
const unsigned int Nd = 60;
const unsigned int Promethium = 61;
const unsigned int Pm = 61;
const unsigned int Samarium = 62;
const unsigned int Sm = 62;
const unsigned int Europium = 63;
const unsigned int Eu = 63;
const unsigned int Gadolinium = 64;
const unsigned int Gd = 64;
const unsigned int Terbium = 65;
const unsigned int Tb = 65;
const unsigned int Dysprosium = 66;
const unsigned int Dy = 66;
const unsigned int Holmium = 67;
const unsigned int Ho = 67;
const unsigned int Erbium = 68;
const unsigned int Er = 68;
const unsigned int Thulium = 69;
const unsigned int Tm = 69;
const unsigned int Ytterbium = 70;
const unsigned int Yb = 70;
const unsigned int Lutetium = 71;
const unsigned int Lu = 71;
const unsigned int Hafnium = 72;
const unsigned int Hf = 72;
const unsigned int Tantalum = 73;
const unsigned int Ta = 73;
const unsigned int Tungsten = 74;
const unsigned int W = 74;
const unsigned int Rhenium = 75;
const unsigned int Re = 75;
const unsigned int Osmium = 76;
const unsigned int Os = 76;
const unsigned int Iridium = 77;
const unsigned int Ir = 77;
const unsigned int Platinum = 78;
const unsigned int Pt = 78;
const unsigned int Gold = 79;
const unsigned int Au = 79;
const unsigned int Mercury = 80;
const unsigned int Hg = 80;
const unsigned int Thallium = 81;
const unsigned int Tl = 81;
const unsigned int Lead = 82;
const unsigned int Pb = 82;
const unsigned int Bismuth = 83;
const unsigned int Bi = 83;
const unsigned int Polonium = 84;
const unsigned int Po = 84;
const unsigned int Astatine = 85;
const unsigned int At = 85;
const unsigned int Radon = 86;
const unsigned int Rn = 86;
const unsigned int Francium = 87;
const unsigned int Fr = 87;
const unsigned int Radium = 88;
const unsigned int Ra = 88;
const unsigned int Actinium = 89;
const unsigned int Ac = 89;
const unsigned int Thorium = 90;
const unsigned int Th = 90;
const unsigned int Protactinium = 91;
const unsigned int Pa = 91;
const unsigned int Uranium = 92;
const unsigned int U = 92;
const unsigned int Neptunium = 93;
const unsigned int Np = 93;
const unsigned int Plutonium = 94;
const unsigned int Pu = 94;
const unsigned int Americium = 95;
const unsigned int Am = 95;
const unsigned int Curium = 96;
const unsigned int Cm = 96;
const unsigned int Berkelium = 97;
const unsigned int Bk = 97;
const unsigned int Californium = 98;
const unsigned int Cf = 98;
const unsigned int Einsteinium = 99;
const unsigned int Es = 99;
const unsigned int Fermium = 100;
const unsigned int Fm = 100;
const unsigned int Mendelevium = 101;
const unsigned int Md = 101;
const unsigned int Nobelium = 102;
const unsigned int No = 102;
const unsigned int Lawrencium = 103;
const unsigned int Lr = 103;
const unsigned int Rutherfordium = 104;
const unsigned int Rf = 104;
const unsigned int Dubnium = 105;
const unsigned int Db = 105;
const unsigned int Seaborgium = 106;
const unsigned int Sg = 106;
const unsigned int Bohrium = 107;
const unsigned int Bh = 107;
const unsigned int Hassium = 108;
const unsigned int Hs = 108;
const unsigned int Meitnerium = 109;
const unsigned int Mt = 109;
const unsigned int Darmstadtium = 110;
const unsigned int Ds = 110;
const unsigned int Roentgenium = 111;
const unsigned int Rg = 111;
const unsigned int Copernicium = 112;
const unsigned int Cn = 112;
const unsigned int Nihonium = 113;
const unsigned int Nh = 113;
const unsigned int Flerovium = 114;
const unsigned int Fl = 114;
const unsigned int Moscovium = 115;
const unsigned int Mc = 115;
const unsigned int Livermorium = 116;
const unsigned int Lv = 116;
const unsigned int Tennessine = 117;
const unsigned int Ts = 117;
const unsigned int Oganesson = 118;
const unsigned int Og = 118;
}
}
#endif //OB_ELEMENTS_H
OpenBabel::OBElements
Functions and constants for handling the elements of the periodic table and associated data.
Definition elements.h:52
OpenBabel::OBElements::Plutonium
const unsigned int Plutonium
Definition elements.h:270
OpenBabel::OBElements::Rg
const unsigned int Rg
Definition elements.h:305
OpenBabel::OBElements::Zn
const unsigned int Zn
Definition elements.h:143
OpenBabel::OBElements::Sulfur
const unsigned int Sulfur
Definition elements.h:114
OpenBabel::OBElements::Si
const unsigned int Si
Definition elements.h:111
OpenBabel::OBElements::Astatine
const unsigned int Astatine
Definition elements.h:252
OpenBabel::OBElements::Tc
const unsigned int Tc
Definition elements.h:169
OpenBabel::OBElements::Fl
const unsigned int Fl
Definition elements.h:311
OpenBabel::OBElements::Thulium
const unsigned int Thulium
Definition elements.h:220
OpenBabel::OBElements::Cl
const unsigned int Cl
Definition elements.h:117
OpenBabel::OBElements::Molybdenum
const unsigned int Molybdenum
Definition elements.h:166
OpenBabel::OBElements::Meitnerium
const unsigned int Meitnerium
Definition elements.h:300
OpenBabel::OBElements::Na
const unsigned int Na
Definition elements.h:105
OpenBabel::OBElements::Cd
const unsigned int Cd
Definition elements.h:179
OpenBabel::OBElements::Argon
const unsigned int Argon
Definition elements.h:118
OpenBabel::OBElements::Calcium
const unsigned int Calcium
Definition elements.h:122
OpenBabel::OBElements::Thorium
const unsigned int Thorium
Definition elements.h:262
OpenBabel::OBElements::Sr
const unsigned int Sr
Definition elements.h:159
OpenBabel::OBElements::GetAllredRochowElectroNeg
double GetAllredRochowElectroNeg(unsigned int atomic_number)
Definition elements.cpp:110
OpenBabel::OBElements::Gold
const unsigned int Gold
Definition elements.h:240
OpenBabel::OBElements::U
const unsigned int U
Definition elements.h:267
OpenBabel::OBElements::Ni
const unsigned int Ni
Definition elements.h:139
OpenBabel::OBElements::Ruthenium
const unsigned int Ruthenium
Definition elements.h:170
OpenBabel::OBElements::GetSymbol
const char * GetSymbol(unsigned int atomic_number)
Definition elements.cpp:89
OpenBabel::OBElements::Cr
const unsigned int Cr
Definition elements.h:131
OpenBabel::OBElements::Rutherfordium
const unsigned int Rutherfordium
Definition elements.h:290
OpenBabel::OBElements::Rf
const unsigned int Rf
Definition elements.h:291
OpenBabel::OBElements::Ts
const unsigned int Ts
Definition elements.h:317
OpenBabel::OBElements::Tin
const unsigned int Tin
Definition elements.h:182
OpenBabel::OBElements::Cn
const unsigned int Cn
Definition elements.h:307
OpenBabel::OBElements::Fermium
const unsigned int Fermium
Definition elements.h:282
OpenBabel::OBElements::Tennessine
const unsigned int Tennessine
Definition elements.h:316
OpenBabel::OBElements::Aluminium
const unsigned int Aluminium
Definition elements.h:108
OpenBabel::OBElements::Vanadium
const unsigned int Vanadium
Definition elements.h:128
OpenBabel::OBElements::Carbon
const unsigned int Carbon
Definition elements.h:94
OpenBabel::OBElements::Dysprosium
const unsigned int Dysprosium
Definition elements.h:214
OpenBabel::OBElements::Xe
const unsigned int Xe
Definition elements.h:191
OpenBabel::OBElements::Berkelium
const unsigned int Berkelium
Definition elements.h:276
OpenBabel::OBElements::Cs
const unsigned int Cs
Definition elements.h:193
OpenBabel::OBElements::Bh
const unsigned int Bh
Definition elements.h:297
OpenBabel::OBElements::Fm
const unsigned int Fm
Definition elements.h:283
OpenBabel::OBElements::Mo
const unsigned int Mo
Definition elements.h:167
OpenBabel::OBElements::W
const unsigned int W
Definition elements.h:231
OpenBabel::OBElements::Yttrium
const unsigned int Yttrium
Definition elements.h:160
OpenBabel::OBElements::Barium
const unsigned int Barium
Definition elements.h:194
OpenBabel::OBElements::Ra
const unsigned int Ra
Definition elements.h:259
OpenBabel::OBElements::Ba
const unsigned int Ba
Definition elements.h:195
OpenBabel::OBElements::Er
const unsigned int Er
Definition elements.h:219
OpenBabel::OBElements::Ag
const unsigned int Ag
Definition elements.h:177
OpenBabel::OBElements::Og
const unsigned int Og
Definition elements.h:319
OpenBabel::OBElements::Ga
const unsigned int Ga
Definition elements.h:145
OpenBabel::OBElements::I
const unsigned int I
Definition elements.h:189
OpenBabel::OBElements::Lu
const unsigned int Lu
Definition elements.h:225
OpenBabel::OBElements::Rhodium
const unsigned int Rhodium
Definition elements.h:172
OpenBabel::OBElements::Nihonium
const unsigned int Nihonium
Definition elements.h:308
OpenBabel::OBElements::GetCovalentRad
double GetCovalentRad(unsigned int atomic_number)
Definition elements.cpp:117
OpenBabel::OBElements::No
const unsigned int No
Definition elements.h:287
OpenBabel::OBElements::Chromium
const unsigned int Chromium
Definition elements.h:130
OpenBabel::OBElements::Nitrogen
const unsigned int Nitrogen
Definition elements.h:96
OpenBabel::OBElements::Cadmium
const unsigned int Cadmium
Definition elements.h:178
OpenBabel::OBElements::Darmstadtium
const unsigned int Darmstadtium
Definition elements.h:302
OpenBabel::OBElements::Iron
const unsigned int Iron
Definition elements.h:134
OpenBabel::OBElements::Pu
const unsigned int Pu
Definition elements.h:271
OpenBabel::OBElements::Mg
const unsigned int Mg
Definition elements.h:107
OpenBabel::OBElements::Ru
const unsigned int Ru
Definition elements.h:171
OpenBabel::OBElements::Holmium
const unsigned int Holmium
Definition elements.h:216
OpenBabel::OBElements::Lr
const unsigned int Lr
Definition elements.h:289
OpenBabel::OBElements::Fluorine
const unsigned int Fluorine
Definition elements.h:100
OpenBabel::OBElements::GetVdwRad
double GetVdwRad(unsigned int atomic_number)
Definition elements.cpp:124
OpenBabel::OBElements::GetRGB
void GetRGB(unsigned int atomic_number, double *r, double *g, double *b)
Sets the red, green, and blue color values for this element.
Definition elements.cpp:159
OpenBabel::OBElements::Silver
const unsigned int Silver
Definition elements.h:176
OpenBabel::OBElements::Lawrencium
const unsigned int Lawrencium
Definition elements.h:288
OpenBabel::OBElements::Es
const unsigned int Es
Definition elements.h:281
OpenBabel::OBElements::Kr
const unsigned int Kr
Definition elements.h:155
OpenBabel::OBElements::Antimony
const unsigned int Antimony
Definition elements.h:184
OpenBabel::OBElements::Li
const unsigned int Li
Definition elements.h:89
OpenBabel::OBElements::Potassium
const unsigned int Potassium
Definition elements.h:120
OpenBabel::OBElements::Sn
const unsigned int Sn
Definition elements.h:183
OpenBabel::OBElements::Neptunium
const unsigned int Neptunium
Definition elements.h:268
OpenBabel::OBElements::Thallium
const unsigned int Thallium
Definition elements.h:244
OpenBabel::OBElements::Nobelium
const unsigned int Nobelium
Definition elements.h:286
OpenBabel::OBElements::Hg
const unsigned int Hg
Definition elements.h:243
OpenBabel::OBElements::C
const unsigned int C
Definition elements.h:95
OpenBabel::OBElements::Moscovium
const unsigned int Moscovium
Definition elements.h:312
OpenBabel::OBElements::Promethium
const unsigned int Promethium
Definition elements.h:204
OpenBabel::OBElements::V
const unsigned int V
Definition elements.h:129
OpenBabel::OBElements::Cf
const unsigned int Cf
Definition elements.h:279
OpenBabel::OBElements::Pt
const unsigned int Pt
Definition elements.h:239
OpenBabel::OBElements::La
const unsigned int La
Definition elements.h:197
OpenBabel::OBElements::Pa
const unsigned int Pa
Definition elements.h:265
OpenBabel::OBElements::Zirconium
const unsigned int Zirconium
Definition elements.h:162
OpenBabel::OBElements::P
const unsigned int P
Definition elements.h:113
OpenBabel::OBElements::Gallium
const unsigned int Gallium
Definition elements.h:144
OpenBabel::OBElements::Pb
const unsigned int Pb
Definition elements.h:247
OpenBabel::OBElements::Europium
const unsigned int Europium
Definition elements.h:208
OpenBabel::OBElements::GetMass
double GetMass(unsigned int atomic_number)
Definition elements.cpp:103
OpenBabel::OBElements::Nd
const unsigned int Nd
Definition elements.h:203
OpenBabel::OBElements::Bromine
const unsigned int Bromine
Definition elements.h:152
OpenBabel::OBElements::GetExactMass
double GetExactMass(unsigned int atomic_number, unsigned int isotope=0)
Definition elements.cpp:1472
OpenBabel::OBElements::Magnesium
const unsigned int Magnesium
Definition elements.h:106
OpenBabel::OBElements::S
const unsigned int S
Definition elements.h:115
OpenBabel::OBElements::Tellurium
const unsigned int Tellurium
Definition elements.h:186
OpenBabel::OBElements::Krypton
const unsigned int Krypton
Definition elements.h:154
OpenBabel::OBElements::Tantalum
const unsigned int Tantalum
Definition elements.h:228
OpenBabel::OBElements::Rb
const unsigned int Rb
Definition elements.h:157
OpenBabel::OBElements::Polonium
const unsigned int Polonium
Definition elements.h:250
OpenBabel::OBElements::Praseodymium
const unsigned int Praseodymium
Definition elements.h:200
OpenBabel::OBElements::Niobium
const unsigned int Niobium
Definition elements.h:164
OpenBabel::OBElements::Bismuth
const unsigned int Bismuth
Definition elements.h:248
OpenBabel::OBElements::Tl
const unsigned int Tl
Definition elements.h:245
OpenBabel::OBElements::Co
const unsigned int Co
Definition elements.h:137
OpenBabel::OBElements::Lv
const unsigned int Lv
Definition elements.h:315
OpenBabel::OBElements::Strontium
const unsigned int Strontium
Definition elements.h:158
OpenBabel::OBElements::N
const unsigned int N
Definition elements.h:97
OpenBabel::OBElements::Boron
const unsigned int Boron
Definition elements.h:92
OpenBabel::OBElements::Mendelevium
const unsigned int Mendelevium
Definition elements.h:284
OpenBabel::OBElements::GetIonization
double GetIonization(unsigned int atomic_number)
Definition elements.cpp:138
OpenBabel::OBElements::Caesium
const unsigned int Caesium
Definition elements.h:192
OpenBabel::OBElements::Uranium
const unsigned int Uranium
Definition elements.h:266
OpenBabel::OBElements::Hafnium
const unsigned int Hafnium
Definition elements.h:226
OpenBabel::OBElements::Lead
const unsigned int Lead
Definition elements.h:246
OpenBabel::OBElements::Silicon
const unsigned int Silicon
Definition elements.h:110
OpenBabel::OBElements::Ac
const unsigned int Ac
Definition elements.h:261
OpenBabel::OBElements::Indium
const unsigned int Indium
Definition elements.h:180
OpenBabel::OBElements::Titanium
const unsigned int Titanium
Definition elements.h:126
OpenBabel::OBElements::Pd
const unsigned int Pd
Definition elements.h:175
OpenBabel::OBElements::Sg
const unsigned int Sg
Definition elements.h:295
OpenBabel::OBElements::Neon
const unsigned int Neon
Definition elements.h:102
OpenBabel::OBElements::Livermorium
const unsigned int Livermorium
Definition elements.h:314
OpenBabel::OBElements::Th
const unsigned int Th
Definition elements.h:263
OpenBabel::OBElements::Hf
const unsigned int Hf
Definition elements.h:227
OpenBabel::OBElements::Manganese
const unsigned int Manganese
Definition elements.h:132
OpenBabel::OBElements::Fe
const unsigned int Fe
Definition elements.h:135
OpenBabel::OBElements::Ar
const unsigned int Ar
Definition elements.h:119
OpenBabel::OBElements::Cu
const unsigned int Cu
Definition elements.h:141
OpenBabel::OBElements::Bi
const unsigned int Bi
Definition elements.h:249
OpenBabel::OBElements::Erbium
const unsigned int Erbium
Definition elements.h:218
OpenBabel::OBElements::As
const unsigned int As
Definition elements.h:149
OpenBabel::OBElements::Gadolinium
const unsigned int Gadolinium
Definition elements.h:210
OpenBabel::OBElements::Tm
const unsigned int Tm
Definition elements.h:221
OpenBabel::OBElements::GetElectroNeg
double GetElectroNeg(unsigned int atomic_number)
Definition elements.cpp:152
OpenBabel::OBElements::Zr
const unsigned int Zr
Definition elements.h:163
OpenBabel::OBElements::Md
const unsigned int Md
Definition elements.h:285
OpenBabel::OBElements::Germanium
const unsigned int Germanium
Definition elements.h:146
OpenBabel::OBElements::Db
const unsigned int Db
Definition elements.h:293
OpenBabel::OBElements::Radium
const unsigned int Radium
Definition elements.h:258
OpenBabel::OBElements::Pr
const unsigned int Pr
Definition elements.h:201
OpenBabel::OBElements::Seaborgium
const unsigned int Seaborgium
Definition elements.h:294
OpenBabel::OBElements::Yb
const unsigned int Yb
Definition elements.h:223
OpenBabel::OBElements::Cerium
const unsigned int Cerium
Definition elements.h:198
OpenBabel::OBElements::Protactinium
const unsigned int Protactinium
Definition elements.h:264
OpenBabel::OBElements::Bohrium
const unsigned int Bohrium
Definition elements.h:296
OpenBabel::OBElements::Np
const unsigned int Np
Definition elements.h:269
OpenBabel::OBElements::Technetium
const unsigned int Technetium
Definition elements.h:168
OpenBabel::OBElements::At
const unsigned int At
Definition elements.h:253
OpenBabel::OBElements::Au
const unsigned int Au
Definition elements.h:241
OpenBabel::OBElements::In
const unsigned int In
Definition elements.h:181
OpenBabel::OBElements::Cm
const unsigned int Cm
Definition elements.h:275
OpenBabel::OBElements::Al
const unsigned int Al
Definition elements.h:109
OpenBabel::OBElements::Palladium
const unsigned int Palladium
Definition elements.h:174
OpenBabel::OBElements::Americium
const unsigned int Americium
Definition elements.h:272
OpenBabel::OBElements::GetMaxBonds
unsigned int GetMaxBonds(unsigned int atomic_number)
Definition elements.cpp:145
OpenBabel::OBElements::Einsteinium
const unsigned int Einsteinium
Definition elements.h:280
OpenBabel::OBElements::B
const unsigned int B
Definition elements.h:93
OpenBabel::OBElements::Osmium
const unsigned int Osmium
Definition elements.h:234
OpenBabel::OBElements::Ca
const unsigned int Ca
Definition elements.h:123
OpenBabel::OBElements::Hs
const unsigned int Hs
Definition elements.h:299
OpenBabel::OBElements::Iridium
const unsigned int Iridium
Definition elements.h:236
OpenBabel::OBElements::Curium
const unsigned int Curium
Definition elements.h:274
OpenBabel::OBElements::Cobalt
const unsigned int Cobalt
Definition elements.h:136
OpenBabel::OBElements::Bk
const unsigned int Bk
Definition elements.h:277
OpenBabel::OBElements::Californium
const unsigned int Californium
Definition elements.h:278
OpenBabel::OBElements::Neodymium
const unsigned int Neodymium
Definition elements.h:202
OpenBabel::OBElements::He
const unsigned int He
Definition elements.h:87
OpenBabel::OBElements::O
const unsigned int O
Definition elements.h:99
OpenBabel::OBElements::Lithium
const unsigned int Lithium
Definition elements.h:88
OpenBabel::OBElements::Chlorine
const unsigned int Chlorine
Definition elements.h:116
OpenBabel::OBElements::Ir
const unsigned int Ir
Definition elements.h:237
OpenBabel::OBElements::Hydrogen
const unsigned int Hydrogen
Definition elements.h:84
OpenBabel::OBElements::Flerovium
const unsigned int Flerovium
Definition elements.h:310
OpenBabel::OBElements::Dy
const unsigned int Dy
Definition elements.h:215
OpenBabel::OBElements::Roentgenium
const unsigned int Roentgenium
Definition elements.h:304
OpenBabel::OBElements::F
const unsigned int F
Definition elements.h:101
OpenBabel::OBElements::Po
const unsigned int Po
Definition elements.h:251
OpenBabel::OBElements::Francium
const unsigned int Francium
Definition elements.h:256
OpenBabel::OBElements::Oganesson
const unsigned int Oganesson
Definition elements.h:318
OpenBabel::OBElements::Beryllium
const unsigned int Beryllium
Definition elements.h:90
OpenBabel::OBElements::Eu
const unsigned int Eu
Definition elements.h:209
OpenBabel::OBElements::Ce
const unsigned int Ce
Definition elements.h:199
OpenBabel::OBElements::Rubidium
const unsigned int Rubidium
Definition elements.h:156
OpenBabel::OBElements::Mc
const unsigned int Mc
Definition elements.h:313
OpenBabel::OBElements::Copernicium
const unsigned int Copernicium
Definition elements.h:306
OpenBabel::OBElements::Mt
const unsigned int Mt
Definition elements.h:301
OpenBabel::OBElements::GetElectronAffinity
double GetElectronAffinity(unsigned int atomic_number)
Definition elements.cpp:131
OpenBabel::OBElements::Copper
const unsigned int Copper
Definition elements.h:140
OpenBabel::OBElements::Scandium
const unsigned int Scandium
Definition elements.h:124
OpenBabel::OBElements::Sb
const unsigned int Sb
Definition elements.h:185
OpenBabel::OBElements::Te
const unsigned int Te
Definition elements.h:187
OpenBabel::OBElements::GetAtomicNum
unsigned int GetAtomicNum(const char *ptr)
Definition elements.cpp:174
OpenBabel::OBElements::Oxygen
const unsigned int Oxygen
Definition elements.h:98
OpenBabel::OBElements::Ho
const unsigned int Ho
Definition elements.h:217
OpenBabel::OBElements::Gd
const unsigned int Gd
Definition elements.h:211
OpenBabel::OBElements::Selenium
const unsigned int Selenium
Definition elements.h:150
OpenBabel::OBElements::Rhenium
const unsigned int Rhenium
Definition elements.h:232
OpenBabel::OBElements::Fr
const unsigned int Fr
Definition elements.h:257
OpenBabel::OBElements::Ta
const unsigned int Ta
Definition elements.h:229
OpenBabel::OBElements::Zinc
const unsigned int Zinc
Definition elements.h:142
OpenBabel::OBElements::Rn
const unsigned int Rn
Definition elements.h:255
OpenBabel::OBElements::Lanthanum
const unsigned int Lanthanum
Definition elements.h:196
OpenBabel::OBElements::Mercury
const unsigned int Mercury
Definition elements.h:242
OpenBabel::OBElements::Helium
const unsigned int Helium
Definition elements.h:86
OpenBabel::OBElements::Radon
const unsigned int Radon
Definition elements.h:254
OpenBabel::OBElements::Arsenic
const unsigned int Arsenic
Definition elements.h:148
OpenBabel::OBElements::Se
const unsigned int Se
Definition elements.h:151
OpenBabel::OBElements::Ne
const unsigned int Ne
Definition elements.h:103
OpenBabel::OBElements::Br
const unsigned int Br
Definition elements.h:153
OpenBabel::OBElements::Tungsten
const unsigned int Tungsten
Definition elements.h:230
OpenBabel::OBElements::K
const unsigned int K
Definition elements.h:121
OpenBabel::OBElements::Pm
const unsigned int Pm
Definition elements.h:205
OpenBabel::OBElements::GetName
const char * GetName(unsigned int atomic_number)
Definition elements.cpp:96
OpenBabel::OBElements::Lutetium
const unsigned int Lutetium
Definition elements.h:224
OpenBabel::OBElements::Ge
const unsigned int Ge
Definition elements.h:147
OpenBabel::OBElements::H
const unsigned int H
Definition elements.h:85
OpenBabel::OBElements::Sm
const unsigned int Sm
Definition elements.h:207
OpenBabel::OBElements::Terbium
const unsigned int Terbium
Definition elements.h:212
OpenBabel::OBElements::Samarium
const unsigned int Samarium
Definition elements.h:206
OpenBabel::OBElements::Actinium
const unsigned int Actinium
Definition elements.h:260
OpenBabel::OBElements::Re
const unsigned int Re
Definition elements.h:233
OpenBabel::OBElements::Iodine
const unsigned int Iodine
Definition elements.h:188
OpenBabel::OBElements::Tb
const unsigned int Tb
Definition elements.h:213
OpenBabel::OBElements::Nickel
const unsigned int Nickel
Definition elements.h:138
OpenBabel::OBElements::Ds
const unsigned int Ds
Definition elements.h:303
OpenBabel::OBElements::Hassium
const unsigned int Hassium
Definition elements.h:298
OpenBabel::OBElements::Dummy
const unsigned int Dummy
The atomic numbers of the elements.
Definition elements.h:83
OpenBabel::OBElements::Mn
const unsigned int Mn
Definition elements.h:133
OpenBabel::OBElements::Dubnium
const unsigned int Dubnium
Definition elements.h:292
OpenBabel::OBElements::Sc
const unsigned int Sc
Definition elements.h:125
OpenBabel::OBElements::Ytterbium
const unsigned int Ytterbium
Definition elements.h:222
OpenBabel::OBElements::Platinum
const unsigned int Platinum
Definition elements.h:238
OpenBabel::OBElements::Ti
const unsigned int Ti
Definition elements.h:127
OpenBabel::OBElements::Os
const unsigned int Os
Definition elements.h:235
OpenBabel::OBElements::Am
const unsigned int Am
Definition elements.h:273
OpenBabel::OBElements::Y
const unsigned int Y
Definition elements.h:161
OpenBabel::OBElements::Rh
const unsigned int Rh
Definition elements.h:173
OpenBabel::OBElements::Be
const unsigned int Be
Definition elements.h:91
OpenBabel::OBElements::Nh
const unsigned int Nh
Definition elements.h:309
OpenBabel::OBElements::Xenon
const unsigned int Xenon
Definition elements.h:190
OpenBabel::OBElements::Nb
const unsigned int Nb
Definition elements.h:165
OpenBabel::OBElements::Phosphorus
const unsigned int Phosphorus
Definition elements.h:112
OpenBabel::OBElements::Sodium
const unsigned int Sodium
Definition elements.h:104
OpenBabel
Global namespace for all Open Babel code.
Definition alias.h:23