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//
// Copyright (C) 2001-2006 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
// Automatically generated from elements.txt
#include "atomic_data.h"
#include <boost/tokenizer.hpp>
typedef boost::tokenizer<boost::char_separator<char> > tokenizer;
namespace RDKit {
const std::string periodicTableAtomData =
"0 * 0 0 0 0 0 0 0 1 2 3 4 5 6 -1 \n \
1 H 0.23 0.33 1.2 1.008 1 1 1.007825032 1 \n \
2 He 0.93 0.7 1.4 4.003 2 4 4.002603254 0 \n \
3 Li 0.68 1.23 1.82 6.941 1 7 7.01600455 1 \n \
4 Be 0.35 0.9 1.7 9.012 2 9 9.0121822 2 \n \
5 B 0.830 0.82 2.08 10.812 3 11 11.0093054 3 \n \
6 C 0.68 0.77 1.95 12.011 4 12 12 4 \n \
7 N 0.68 0.7 1.85 14.007 5 14 14.003074 3 \n \
8 O 0.68 0.66 1.7 15.999 6 16 15.99491462 2 \n \
9 F 0.64 0.611 1.73 18.998 7 19 18.99840322 1 \n \
10 Ne 1.12 0.7 1.54 20.18 8 20 19.99244018 0 \n \
11 Na 0.97 1.54 2.27 22.99 1 23 22.98976928 1 \n \
12 Mg 1.1 1.36 1.73 24.305 2 24 23.9850417 2 \n \
13 Al 1.35 1.18 2.05 26.982 3 27 26.98153863 6 \n \
14 Si 1.2 0.937 2.1 28.086 4 28 27.97692653 4 6 \n \
15 P 0.75 0.89 2.08 30.974 5 31 30.97376163 3 5 \n \
16 S 1.02 1.04 2 32.067 6 32 31.972071 2 4 6 \n \
17 Cl 0.99 0.997 1.97 35.453 7 35 34.96885268 1 \n \
18 Ar 1.57 1.74 1.88 39.948 8 40 39.96238312 0 \n \
19 K 1.33 2.03 2.75 39.098 1 39 38.96370668 1 \n \
20 Ca 0.99 1.74 1.973 40.078 2 40 39.96259098 2 \n"
"21 Sc 1.44 1.44 1.7 44.956 3 45 44.9559119 6 -1 \n \
22 Ti 1.47 1.32 1.7 47.867 4 48 47.9479463 6 -1 \n \
23 V 1.33 1.22 1.7 50.942 5 50 49.9471585 6 -1 \n \
24 Cr 1.35 1.18 1.7 51.996 6 52 51.9405075 6 -1 \n \
25 Mn 1.35 1.17 1.7 54.938 7 55 54.9380451 6 -1 \n \
26 Fe 1.34 1.17 1.7 55.845 8 56 55.9349375 6 -1 \n \
27 Co 1.33 1.16 1.7 58.933 9 59 58.933195 6 -1 \n \
28 Ni 1.5 1.15 1.63 58.693 10 58 57.9353429 6 -1 \n \
29 Cu 1.52 1.17 1.4 63.546 11 63 62.9295975 6 -1 \n \
30 Zn 1.45 1.25 1.39 65.39 2 64 63.9291422 6 -1 \n \
31 Ga 1.22 1.26 1.87 69.723 3 69 68.9255736 3 \n \
32 Ge 1.17 1.188 1.7 72.61 4 74 73.9211778 4 \n \
33 As 1.21 1.2 1.85 74.922 5 75 74.9215965 3 5 \n \
34 Se 1.22 1.17 1.9 78.96 6 80 79.9165213 2 4 6 \n \
35 Br 1.21 1.167 2.1 79.904 7 79 78.9183371 1 \n \
36 Kr 1.91 1.91 2.02 83.8 8 84 83.911507 0 \n \
37 Rb 1.47 2.16 1.7 85.468 1 85 84.91178974 1 \n \
38 Sr 1.12 1.91 1.7 87.62 2 88 87.9056121 2 \n \
39 Y 1.78 1.62 1.7 88.906 3 89 88.9058483 6 -1 \n \
40 Zr 1.56 1.45 1.7 91.224 4 90 89.9047044 6 -1 \n"
"41 Nb 1.48 1.34 1.7 92.906 5 93 92.9063781 6 -1 \n \
42 Mo 1.47 1.3 1.7 95.94 6 98 97.9054082 6 -1 \n \
43 Tc 1.35 1.27 1.7 98 7 97 96.906365 6 -1 \n \
44 Ru 1.4 1.25 1.7 101.07 8 102 101.9043493 6 -1 \n \
45 Rh 1.45 1.25 1.7 102.906 9 103 102.905504 6 -1 \n \
46 Pd 1.5 1.28 1.63 106.42 10 106 105.903486 6 -1 \n \
47 Ag 1.59 1.34 1.72 107.868 11 107 106.905097 6 -1 \n \
48 Cd 1.69 1.48 1.58 112.412 2 114 113.9033585 6 -1 \n \
49 In 1.63 1.44 1.93 114.818 3 115 114.903878 3 \n \
50 Sn 1.46 1.385 2.17 118.711 4 120 119.9021947 4 \n \
51 Sb 1.46 1.4 2.2 121.76 5 121 120.9038157 3 5 \n \
52 Te 1.47 1.378 2.06 127.6 6 130 129.9062244 2 \n \
53 I 1.4 1.387 2.15 126.904 7 127 126.904473 1 2 5 \n \
54 Xe 1.98 1.98 2.16 131.29 8 132 131.9041535 0 \n \
55 Cs 1.67 2.35 1.7 132.905 1 133 132.9054519 1 \n \
56 Ba 1.34 1.98 1.7 137.328 2 138 137.9052472 2 \n \
57 La 1.87 1.69 1.7 138.906 3 139 138.9063533 12 -1 \n \
58 Ce 1.83 1.83 1.7 140.116 4 140 139.9054387 6 -1 \n \
59 Pr 1.82 1.82 1.7 140.908 3 141 140.9076528 6 -1 \n \
60 Nd 1.81 1.81 1.7 144.24 4 142 141.9077233 6 -1 \n"
"61 Pm 1.8 1.8 1.7 145 5 145 144.912749 6 -1 \n \
62 Sm 1.8 1.8 1.7 150.36 6 152 151.9197324 6 -1 \n \
63 Eu 1.99 1.99 1.7 151.964 7 153 152.9212303 6 -1 \n \
64 Gd 1.79 1.79 1.7 157.25 8 158 157.9241039 6 -1 \n \
65 Tb 1.76 1.76 1.7 158.925 9 159 158.9253468 6 -1 \n \
66 Dy 1.75 1.75 1.7 162.5 10 164 163.9291748 6 -1 \n \
67 Ho 1.74 1.74 1.7 164.93 11 165 164.9303221 6 -1 \n \
68 Er 1.73 1.73 1.7 167.26 12 166 165.9302931 6 -1 \n \
69 Tm 1.72 1.72 1.7 168.934 13 169 168.9342133 6 -1 \n \
70 Yb 1.94 1.94 1.7 173.04 14 174 173.9388621 6 -1 \n \
71 Lu 1.72 1.72 1.7 174.967 15 175 174.9407718 6 -1 \n \
72 Hf 1.57 1.44 1.7 178.49 4 180 179.94655 6 -1 \n \
73 Ta 1.43 1.34 1.7 180.948 5 181 180.9479958 6 -1 \n \
74 W 1.37 1.3 1.7 183.84 6 184 183.9509312 6 -1 \n \
75 Re 1.35 1.28 1.7 186.207 7 187 186.9557531 6 -1 \n \
76 Os 1.37 1.26 1.7 190.23 8 192 191.9614807 6 -1 \n \
77 Ir 1.32 1.27 1.7 192.217 9 193 192.9629264 6 -1 \n \
78 Pt 1.5 1.3 1.72 195.078 10 195 194.9647911 6 -1 \n \
79 Au 1.5 1.34 1.66 196.967 11 197 196.9665687 6 -1 \n \
80 Hg 1.7 1.49 1.55 200.59 2 202 201.970643 6 -1 \n"
"81 Tl 1.55 1.48 1.96 204.383 3 205 204.9744275 3 \n \
82 Pb 1.54 1.48 2.02 207.2 4 208 207.9766521 4 \n \
83 Bi 1.54 1.45 1.7 208.98 5 209 208.9803987 3 \n \
84 Po 1.68 1.46 1.7 209 6 209 208.9824304 2 \n \
85 At 1.7 1.45 1.7 210 7 210 209.987148 1 \n \
86 Rn 2.4 2.4 1.7 222 8 211 210.990601 0 \n \
87 Fr 2 2 1.7 223 1 223 223.0197359 1 \n \
88 Ra 1.9 1.9 1.7 226 2 223 223.0185022 2 \n \
89 Ac 1.88 1.88 1.7 227 3 227 227.0277521 6 -1 \n \
90 Th 1.79 1.79 1.7 232.038 4 232 232.0380553 6 -1 \n \
91 Pa 1.61 1.61 1.7 231.036 3 231 231.035884 6 -1 \n \
92 U 1.58 1.58 1.86 238.029 4 238 238.0507882 6 -1 \n \
93 Np 1.55 1.55 1.7 237 5 236 236.04657 6 -1 \n \
94 Pu 1.53 1.53 1.7 244 6 238 238.0495599 6 -1 \n \
95 Am 1.51 1.07 1.7 243 7 241 241.0568291 6 -1 \n \
96 Cm 1.5 0 1.7 247 8 243 243.0613891 6 -1 \n \
97 Bk 1.5 0 1.7 247 9 247 247.070307 6 -1 \n \
98 Cf 1.5 0 1.7 251 10 249 249.0748535 6 -1 \n \
99 Es 1.5 0 1.7 252 11 252 252.08298 6 -1 \n \
100 Fm 1.5 0 1.7 257 12 257 257.095105 6 -1 \n"
"101 Md 1.5 0 1.7 258 13 258 258.098431 6 -1 \n \
102 No 1.5 0 1.7 259 14 259 259.10103 6 -1 \n \
103 Lr 1.5 0 1.7 262 15 262 262.10963 6 -1 \n \
104 Rf 1.5 0 1.7 261 4 265 265.1167 6 -1";
atomicData::atomicData(const std::string &dataLine) {
boost::char_separator<char> spaceSep(" \t");
tokenizer tokens(dataLine,spaceSep);
tokenizer::iterator token=tokens.begin();
// atomic number first
anum = atoi(token->c_str());
++token;
// element symbol
symb = *token;
++token;
// covalent radius
rCov = atof(token->c_str());
++token;
// rB0
rB0 = atof(token->c_str());
++token;
// Van derWaal radius
rVdw = atof(token->c_str());
++token;
// atomic mass
mass = atof(token->c_str());
++token;
// number of outshell electrons
nVal = atoi(token->c_str());
++token;
// most common isotope
commonIsotope = atoi(token->c_str());
++token;
// most common isotopic mass
commonIsotopeMass = atof(token->c_str());
++token;
// now the valences
valence.clear();
while (token != tokens.end()) {
valence.push_back(atoi(token->c_str()));
++token;
}
}
}
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