/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2010-2012 University of Bonn. All rights reserved.
*
*
* This file is part of MoleCuilder.
*
* MoleCuilder 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, either version 2 of the License, or
* (at your option) any later version.
*
* MoleCuilder 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.
*
* You should have received a copy of the GNU General Public License
* along with MoleCuilder. If not, see .
*/
/*
* elements_db.cpp
*
* Created on: 17.05.2010
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
const char *elementsDB =\
"# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A\n\
#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius\n\
Hydrogen H 1 1 s 1 1.008 0.23 1.09\n\
Helium He 1 18 p 2 4.003 1.50 1.40\n\
Lithium Li 2 1 s 3 6.941 0.68 1.82\n\
Beryllium Be 2 2 s 4 9.012 0.35 2.00\n\
Boron B 2 13 p 5 10.811 0.83 2.00\n\
Carbon C 2 14 p 6 12.011 0.68 1.70\n\
Nitrogen N 2 15 p 7 14.007 0.68 1.55\n\
Oxygen O 2 16 p 8 15.999 0.68 1.52\n\
Fluorine F 2 17 p 9 18.998 0.64 1.47\n\
Neon Ne 2 18 p 10 20.180 1.50 1.54\n\
Sodium Na 3 1 s 11 22.991 0.97 2.27\n\
Magnesium Mg 3 2 s 12 24.305 1.10 1.73\n\
Aluminium Al 3 13 p 13 26.982 1.35 2.00\n\
Silicon Si 3 14 p 14 28.086 1.20 2.10\n\
Phosphorus P 3 15 p 15 30.974 1.05 1.80\n\
Sulphur S 3 16 p 16 32.066 1.02 1.80\n\
Chlorine Cl 3 17 p 17 35.453 0.99 1.75\n\
Argon Ar 3 18 p 18 39.948 1.51 1.88\n\
Potassium K 4 1 s 19 39.098 1.33 2.75\n\
Calcium Ca 4 2 s 20 40.078 0.99 2.00\n\
Scandium Sc 4 3 d 21 44.956 1.44 2.00\n\
Titanium Ti 4 4 d 22 47.867 1.47 2.00\n\
Vanadium V 4 5 d 23 50.942 1.33 2.00\n\
Chromium Cr 4 6 d 24 51.996 1.35 2.00\n\
Manganese Mn 4 7 d 25 54.938 1.35 2.00\n\
Iron Fe 4 8 d 26 55.845 1.34 2.00\n\
Cobalt Co 4 9 d 27 58.933 1.33 2.00\n\
Nickel Ni 4 10 d 28 58.693 1.50 1.63\n\
Copper Cu 4 11 d 29 63.546 1.52 1.40\n\
Zinc Zn 4 12 d 30 65.390 1.45 1.39\n\
Gallium Ga 4 13 p 31 69.723 1.22 1.87\n\
Germanium Ge 4 14 p 32 72.610 1.17 2.00\n\
Arsenic As 4 15 p 33 74.922 1.21 1.85\n\
Selenium Se 4 16 p 34 78.960 1.22 1.90\n\
Bromine Br 4 17 p 35 79.904 1.21 1.85\n\
Krypton Kr 4 18 p 36 83.800 1.50 2.02\n\
Rubidium Rb 5 1 s 37 85.468 1.47 2.00\n\
Strontium Sr 5 2 s 38 87.620 1.12 2.00\n\
Yttrium Y 5 3 d 39 88.906 1.78 2.00\n\
Zirconium Zr 5 4 d 40 91.224 1.56 2.00\n\
Niobium Nb 5 5 d 41 92.906 1.48 2.00\n\
Molybdenum Mo 5 6 d 42 95.940 1.47 2.00\n\
Technetium Tc 5 7 d 43 98 1.35 2.00\n\
Ruthenium Ru 5 8 d 44 101.070 1.40 2.00\n\
Rhodium Rh 5 9 d 45 102.906 1.45 2.00\n\
Palladium Pd 5 10 d 46 106.420 1.50 1.63\n\
Silver Ag 5 11 d 47 107.868 1.59 1.72\n\
Cadmium Cd 5 12 d 48 112.411 1.69 1.58\n\
Indium In 5 13 p 49 114.818 1.63 1.93\n\
Tin Sn 5 14 p 50 118.71 1.46 2.17\n\
Antimony Sb 5 15 p 51 121.760 1.46 2.00\n\
Tellurium Te 5 16 p 52 127.600 1.47 2.06\n\
Iodine I 5 17 p 53 126.904 1.40 1.98\n\
Xenon Xe 5 18 p 54 131.290 1.50 2.16\n\
Caesium Cs 6 1 s 55 132.905 1.67 2.00\n\
Barium Ba 6 2 s 56 137.327 1.34 2.00\n\
Lutetium Lu 6 3 d 71 174.967 1.72 2.00\n\
Hafnium Hf 6 4 d 72 178.490 1.57 2.00\n\
Tantalum Ta 6 5 d 73 180.948 1.43 2.00\n\
Tungsten W 6 6 d 74 183.840 1.37 2.00\n\
Rhenium Re 6 7 d 75 186.207 1.35 2.00\n\
Osmium Os 6 8 d 76 190.230 1.37 2.00\n\
Iridium Ir 6 9 d 77 192.217 1.32 2.00\n\
Platinum Pt 6 10 d 78 195.078 1.50 1.72\n\
Gold Au 6 11 d 79 196.967 1.50 1.66\n\
Mercury Hg 6 12 d 80 200.590 1.70 1.55\n\
Thallium Tl 6 13 p 81 204.383 1.55 1.96\n\
Lead Pb 6 14 p 82 207.200 1.54 2.02\n\
Bismuth Bi 6 15 p 83 208.980 1.54 2.00\n\
Polonium Po 6 16 p 84 210 1.68 2.00\n\
Astatine At 6 17 p 85 210 1.21 2.00\n\
Radon Rn 6 18 p 86 222 1.50 2.00\n\
Cerium Ce 6Lan 19 f 58 140.116 1.83 2.00\n\
Dysprosium Dy 6Lan 19 f 66 162.500 1.75 2.00\n\
Erbium Er 6Lan 19 f 68 167.260 1.73 2.00\n\
Europium Eu 6Lan 19 f 63 151.964 1.99 2.00\n\
Gadolinium Gd 6Lan 19 f 64 157.250 1.79 2.00\n\
Holmium Ho 6Lan 19 f 67 164.930 1.74 2.00\n\
Lanthanum La 6Lan 19 f 57 138.906 1.87 2.00\n\
Neodymium Nd 6Lan 19 f 60 144.240 1.81 2.00\n\
Promethium Pm 6Lan 19 f 61 145 1.80 2.00\n\
Praseodymium Pr 6Lan 19 f 59 140.908 1.82 2.00\n\
Samarium Sm 6Lan 19 f 62 150.360 1.80 2.00\n\
Terbium Tb 6Lan 19 f 65 158.925 1.76 2.00\n\
Thulium Tm 6Lan 19 f 69 168.934 1.72 2.00\n\
Ytterbium Yb 6Lan 19 f 70 173.040 1.94 2.00\n\
Francium Fr 7 1 s 87 223 1.50 2.00\n\
Radium Ra 7 2 s 88 226 1.90 2.00\n\
Lawrencium Lr 7 3 d 103 262 1.50 2.00\n\
Rutherfordium Rf 7 4 d 104 261 1.50 2.00\n\
Dubnium Db 7 5 d 105 262 1.50 2.00\n\
Seaborgium Sg 7 6 d 106 266 1.50 2.00\n\
Bohrium Bh 7 7 d 107 264 1.50 2.00\n\
Hassium Hs 7 8 d 108 269 1.50 2.00\n\
Meitnerium Mt 7 9 d 109 268 1.50 2.00\n\
Darmstadtium Ds 7 10 d 110 271 1.50 2.00\n\
Actinium Ac 7Act 20 f 89 227 1.88 2.00\n\
Americium Am 7Act 20 f 95 243 1.51 2.00\n\
Berkelium Bk 7Act 20 f 97 247 1.54 2.00\n\
Californium Cf 7Act 20 f 98 251 1.83 2.00\n\
Curium Cm 7Act 20 f 96 247 0.99 2.00\n\
Einsteinium Es 7Act 20 f 99 252 1.50 2.00\n\
Fermium Fm 7Act 20 f 100 257 1.50 2.00\n\
Mendelevium Md 7Act 20 f 101 258 1.50 2.00\n\
Nobelium No 7Act 20 f 102 259 1.50 2.00\n\
Neptunium Np 7Act 20 f 93 237 1.55 2.00\n\
Protactinium Pa 7Act 20 f 91 231.036 1.61 2.00\n\
Plutonium Pu 7Act 20 f 94 244 1.53 2.00\n\
Thorium Th 7Act 20 f 90 232.038 1.79 2.00\n\
Uranium U 7Act 20 f 92 238.029 1.58 1.86\n\
";
const char *ElectronegativitiesDB =\
"#atomic number\tEN [Pauling units], taken from http://en.wikipedia.org/wiki/Electronegativities_of_the_elements_%28data_page%29\n\
1 2.2\n\
2 -1\n\
3 0.98\n\
4 1.57\n\
5 2.04\n\
6 2.55\n\
7 3.04\n\
8 3.44\n\
9 3.98\n\
10 -1\n\
11 0.93\n\
12 1.31\n\
13 1.61\n\
14 1.90\n\
15 2.19\n\
16 2.58\n\
17 3.16\n\
18 -1\n\
19 0.82\n\
20 1.00\n\
21 1.36\n\
22 1.54\n\
23 1.63\n\
24 1.66\n\
25 1.55\n\
26 1.83\n\
27 1.88\n\
28 1.91\n\
29 1.90\n\
30 1.65\n\
31 1.81\n\
32 2.01\n\
33 2.18\n\
34 2.55\n\
35 2.96\n\
36 3.00\n\
37 0.82\n\
38 0.95\n\
39 1.22\n\
40 1.33\n\
41 1.6\n\
42 2.16\n\
43 1.9\n\
44 2.2\n\
45 2.28\n\
46 2.20\n\
47 1.93\n\
48 1.69\n\
49 1.78\n\
50 1.96\n\
51 2.05\n\
52 2.1\n\
53 2.66\n\
54 2.6\n\
55 0.79\n\
56 0.89\n\
57 1.10\n\
58 1.12\n\
59 1.13\n\
60 1.14\n\
61 -1\n\
62 1.17\n\
63 -1\n\
64 1.20\n\
65 -1\n\
66 1.22\n\
67 1.23\n\
68 1.24\n\
69 1.25\n\
70 -1\n\
71 1.27\n\
72 1.3\n\
73 1.5\n\
74 2.36\n\
75 1.9\n\
76 2.2\n\
77 2.20\n\
78 2.28\n\
79 2.54\n\
80 2.00\n\
81 1.62\n\
82 2.33\n\
83 2.02\n\
84 2.0\n\
85 2.2\n\
86 -1\n\
87 0.7\n\
88 0.9\n\
89 1.1\n\
90 1.3\n\
91 1.5\n\
92 1.38\n\
93 1.36\n\
94 1.28\n\
95 1.3\n\
96 1.3\n\
97 1.3\n\
98 1.3\n\
99 1.3\n\
100 1.3\n\
101 1.3\n\
102 1.3\n\
";
const char *HbonddistanceDB =\
"#atomic number bond distances for single, double and triple bond (-1 no bond)\n\
1 0.74 -1 -1\n\
2 0.77429209 -1 -1\n\
5 1.23 1.19 1.18\n\
6 1.09 1.076 1.06\n\
7 1.04 1.02 1.01\n\
8 0.96 0.957 -1\n\
14 1.48 1.48 1.48\n\
15 1.42 -1 -1\n\
16 1.35 -1 -1\n\
17 1.29 -1 -1\n\
20 1.09 1.09 -1\n\
34 1.47 -1 -1\n\
35 1.44 -1 -1\n\
";
const char *HbondangleDB =\
"# atomicnumber angles for single, double and triple bond (-1 no angle)\n\
1 0 -1 -1\n\
5 0 131.0 109.2\n\
6 0 120 109.47\n\
7 0 110 106.67\n\
8 0 104.5 -1\n\
14 0 120 109.47\n\
15 0 -1 -1\n\
16 0 -1 -1\n\
17 0 -1 -1\n\
20 0 120 109.47\n\
34 0 -1 -1\n\
35 0 -1 -1\n\
";
const char *orbitalsDB =\
"# atomicnumber numberoforbitals\n\
1 1\n\
2 0\n\
3 1\n\
4 2\n\
5 3\n\
6 4\n\
7 3\n\
8 2\n\
9 1\n\
10 0\n\
11 1\n\
12 2\n\
13 3\n\
14 4\n\
15 3\n\
16 2\n\
17 1\n\
18 0\n\
19 1\n\
20 4\n\
21 3\n\
22 4\n\
23 5\n\
24 6\n\
25 4\n\
26 3\n\
27 3\n\
28 2\n\
29 2\n\
30 2\n\
31 3\n\
32 4\n\
33 3\n\
34 2\n\
35 1\n\
36 0\n\
37 1\n\
38 2\n\
39 3\n\
40 4\n\
41 5\n\
42 6\n\
43 6\n\
44 8\n\
45 4\n\
46 4\n\
47 1\n\
48 2\n\
49 3\n\
50 4\n\
51 3\n\
52 2\n\
53 1\n\
54 0\n\
55 1\n\
56 2\n\
57 3\n\
58 4\n\
59 3\n\
60 4\n\
61 3\n\
62 3\n\
63 3\n\
64 3\n\
65 4\n\
66 3\n\
67 3\n\
68 3\n\
69 3 \n\
70 3\n\
71 3\n\
72 4\n\
73 5\n\
74 6\n\
75 7\n\
76 8\n\
77 6\n\
78 6\n\
79 3\n\
80 2\n\
81 3\n\
82 4\n\
83 3\n\
84 4\n\
86 0\n\
88 2\n\
89 3\n\
90 4\n\
91 5\n\
92 6\n\
";
const char *valenceDB =\
"#atomicnumber numberofvalenceorbitals\n\
1 0.10000000000000E+01\n\
2 0.20000000000000E+01\n\
3 0.10000000000000E+01\n\
4 0.20000000000000E+01\n\
5 0.30000000000000E+01\n\
6 0.40000000000000E+01\n\
7 0.50000000000000E+01\n\
8 0.60000000000000E+01\n\
9 0.70000000000000E+01\n\
10 0.80000000000000E+01\n\
11 0.10000000000000E+01\n\
12 0.40000000000000E+01\n\
13 .3000000000000000E+01\n\
14 0.40000000000000E+01\n\
15 0.50000000000000E+01\n\
16 0.60000000000000E+01\n\
17 0.70000000000000E+01\n\
18 0.80000000000000E+01\n\
19 0.30000000000000E+01\n\
20 0.40000000000000E+01\n\
21 0.30000000000000E+01\n\
22 0.40000000000000E+01\n\
23 0.50000000000000E+01\n\
24 0.60000000000000E+01\n\
25 0.70000000000000E+01\n\
26 0.80000000000000E+01\n\
27 0.90000000000000E+01\n\
28 0.10000000000000E+02\n\
29 0.11000000000000E+02\n\
30 0.12000000000000E+02\n\
31 3.00000000000000000\n\
32 0.40000000000000E+01\n\
33 5.00000000000000000\n\
34 0.60000000000000E+01\n\
35 0.70000000000000E+01\n\
36 0.80000000000000E+01\n\
37 0.10000000000000E+01\n\
38 0.20000000000000E+01\n\
39 0.30000000000000E+01\n\
40 0.40000000000000E+01\n\
41 0.50000000000000E+01\n\
42 0.60000000000000E+01\n\
43 0.70000000000000E+01\n\
44 0.80000000000000E+01\n\
45 0.90000000000000E+01\n\
46 0.10000000000000E+02\n\
47 0.11000000000000E+02\n\
48 0.12000000000000E+02\n\
49 0.30000000000000E+01\n\
50 0.40000000000000E+01\n\
51 0.50000000000000E+01\n\
52 0.60000000000000E+01\n\
53 0.70000000000000E+01\n\
54 0.80000000000000E+01\n\
55 0.10000000000000E+01\n\
56 0.20000000000000E+01\n\
72 0.40000000000000E+01\n\
73 0.50000000000000E+01\n\
74 0.60000000000000E+01\n\
75 0.70000000000000E+01\n\
76 0.80000000000000E+01\n\
77 0.90000000000000E+01\n\
78 0.10000000000000E+02\n\
79 0.11000000000000E+02\n\
80 0.12000000000000E+02\n\
";
const char *ColorDB =\
"# AtomicNumber, symbol, [red, green, blue] component, hex value\n\
1\tH\t255\t255\t255\n\
2\tHe\t217\t255\t255\n\
3\tLi\t204\t128\t255\n\
4\tBe\t194\t255\t0\n\
5\tB\t255\t181\t181\n\
6\tC\t144\t144\t144\n\
7\tN\t48\t80\t248\n\
8\tO\t255\t13\t13\n\
9\tF\t144\t224\t80\n\
10\tNe\t179\t227\t245\n\
11\tNa\t171\t92\t242\n\
12\tMg\t138\t255\t0\n\
13\tAl\t191\t166\t166\n\
14\tSi\t240\t200\t160\n\
15\tP\t255\t128\t0\n\
16\tS\t255\t255\t48\n\
17\tCl\t31\t240\t31\n\
18\tAr\t128\t209\t227\n\
19\tK\t143\t64\t212\n\
20\tCa\t61\t255\t0\n\
21\tSc\t230\t230\t230\n\
22\tTi\t191\t194\t199\n\
23\tV\t166\t166\t171\n\
24\tCr\t138\t153\t199\n\
25\tMn\t156\t122\t199\n\
26\tFe\t224\t102\t51\n\
27\tCo\t240\t144\t160\n\
28\tNi\t80\t208\t80\n\
29\tCu\t200\t128\t51\n\
30\tZn\t125\t128\t176\n\
31\tGa\t194\t143\t143\n\
32\tGe\t102\t143\t143\n\
33\tAs\t189\t128\t227\n\
34\tSe\t255\t161\t0\n\
35\tBr\t166\t41\t41\n\
36\tKr\t92\t184\t209\n\
37\tRb\t112\t46\t176\n\
38\tSr\t0\t255\t0\n\
39\tY\t148\t255\t255\n\
40\tZr\t148\t224\t224\n\
41\tNb\t115\t194\t201\n\
42\tMo\t84\t181\t181\n\
43\tTc\t59\t158\t158\n\
44\tRu\t36\t143\t143\n\
45\tRh\t10\t125\t140\n\
46\tPd\t0\t105\t133\n\
47\tAg\t192\t192\t192\n\
48\tCd\t255\t217\t143\n\
49\tIn\t166\t117\t115\n\
50\tSn\t102\t128\t128\n\
51\tSb\t158\t99\t181\n\
52\tTe\t212\t122\t0\n\
53\tI\t148\t0\t148\n\
54\tXe\t66\t158\t176\n\
55\tCs\t87\t23\t143\n\
56\tBa\t0\t201\t0\n\
57\tLa\t112\t212\t255\n\
58\tCe\t255\t255\t199\n\
59\tPr\t217\t255\t199\n\
60\tNd\t199\t255\t199\n\
61\tPm\t163\t255\t199\n\
62\tSm\t143\t255\t199\n\
63\tEu\t97\t255\t199\n\
64\tGd\t69\t255\t199\n\
65\tTb\t48\t255\t199\n\
66\tDy\t31\t255\t199\n\
67\tHo\t0\t255\t156\n\
68\tEr\t0\t230\t117\n\
69\tTm\t0\t212\t82\n\
70\tYb\t0\t191\t56\n\
71\tLu\t0\t171\t36\n\
72\tHf\t77\t194\t255\n\
73\tTa\t77\t166\t255\n\
74\tW\t33\t148\t214\n\
75\tRe\t38\t125\t171\n\
76\tOs\t38\t102\t150\n\
77\tIr\t23\t84\t135\n\
78\tPt\t208\t208\t224\n\
79\tAu\t255\t209\t35\n\
80\tHg\t184\t184\t208\n\
81\tTl\t166\t84\t77\n\
82\tPb\t87\t89\t97\n\
83\tBi\t158\t79\t181\n\
84\tPo\t171\t92\t0\n\
85\tAt\t117\t79\t69\n\
86\tRn\t66\t130\t150\n\
87\tFr\t66\t0\t102\n\
88\tRa\t0\t125\t0\n\
89\tAc\t112\t171\t250\n\
90\tTh\t0\t186\t255\n\
91\tPa\t0\t161\t255\n\
92\tU\t0\t143\t255\n\
93\tNp\t0\t128\t255\n\
94\tPu\t0\t107\t255\n\
95\tAm\t84\t92\t242\n\
96\tCm\t120\t92\t227\n\
97\tBk\t138\t79\t227\n\
98\tCf\t161\t54\t212\n\
99\tEs\t179\t31\t212\n\
100\tFm\t179\t31\t186\n\
101\tMd\t179\t13\t166\n\
102\tNo\t189\t13\t135\n\
103\tLr\t199\t0\t102\n\
104\tRf\t204\t0\t89\n\
105\tDb\t209\t0\t79\n\
106\tSg\t217\t0\t69\n\
107\tBh\t224\t0\t56\n\
108\tHs\t230\t0\t46\n\
";