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source: src/elements_db.cpp@ 1a6bda

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Last change on this file since 1a6bda was 67c92b, checked in by Frederik Heber <heber@…>, 14 years ago

Added Electronegativity database and member value to class element.

periodentafel contains new loading functions.
also all periodentafel::load...() now accept reference of istream, not pointer. This causes changes in PeriodentafelUnitTest.

Property mode set to 100755

File size: 9.6 KB

Line
1	/*
2	* Project: MoleCuilder
3	* Description: creates and alters molecular systems
4	* Copyright (C) 2010 University of Bonn. All rights reserved.
5	* Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6	*/
7
8	/*
9	* elements_db.cpp
10	*
11	* Created on: 17.05.2010
12	* Author: heber
13	*/
14
15	// include config.h
16	#ifdef HAVE_CONFIG_H
17	#include <config.h>
18	#endif
19
20	#include "CodePatterns/MemDebug.hpp"
21
22	const char *elementsDB =\
23	"# 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\
24	#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius\n\
25	Hydrogen H 1 1 s 1 1.008 0.23 1.09\n\
26	Helium He 1 18 p 2 4.003 1.50 1.40\n\
27	Lithium Li 2 1 s 3 6.941 0.68 1.82\n\
28	Beryllium Be 2 2 s 4 9.012 0.35 2.00\n\
29	Boron B 2 13 p 5 10.811 0.83 2.00\n\
30	Carbon C 2 14 p 6 12.011 0.68 1.70\n\
31	Nitrogen N 2 15 p 7 14.007 0.68 1.55\n\
32	Oxygen O 2 16 p 8 15.999 0.68 1.52\n\
33	Fluorine F 2 17 p 9 18.998 0.64 1.47\n\
34	Neon Ne 2 18 p 10 20.180 1.50 1.54\n\
35	Sodium Na 3 1 s 11 22.991 0.97 2.27\n\
36	Magnesium Mg 3 2 s 12 24.305 1.10 1.73\n\
37	Aluminium Al 3 13 p 13 26.982 1.35 2.00\n\
38	Silicon Si 3 14 p 14 28.086 1.20 2.10\n\
39	Phosphorus P 3 15 p 15 30.974 1.05 1.80\n\
40	Sulphur S 3 16 p 16 32.066 1.02 1.80\n\
41	Chlorine Cl 3 17 p 17 35.453 0.99 1.75\n\
42	Argon Ar 3 18 p 18 39.948 1.51 1.88\n\
43	Potassium K 4 1 s 19 39.098 1.33 2.75\n\
44	Calcium Ca 4 2 s 20 40.078 0.99 2.00\n\
45	Scandium Sc 4 3 d 21 44.956 1.44 2.00\n\
46	Titanium Ti 4 4 d 22 47.867 1.47 2.00\n\
47	Vanadium V 4 5 d 23 50.942 1.33 2.00\n\
48	Chromium Cr 4 6 d 24 51.996 1.35 2.00\n\
49	Manganese Mn 4 7 d 25 54.938 1.35 2.00\n\
50	Iron Fe 4 8 d 26 55.845 1.34 2.00\n\
51	Cobalt Co 4 9 d 27 58.933 1.33 2.00\n\
52	Nickel Ni 4 10 d 28 58.693 1.50 1.63\n\
53	Copper Cu 4 11 d 29 63.546 1.52 1.40\n\
54	Zinc Zn 4 12 d 30 65.390 1.45 1.39\n\
55	Gallium Ga 4 13 p 31 69.723 1.22 1.87\n\
56	Germanium Ge 4 14 p 32 72.610 1.17 2.00\n\
57	Arsenic As 4 15 p 33 74.922 1.21 1.85\n\
58	Selenium Se 4 16 p 34 78.960 1.22 1.90\n\
59	Bromine Br 4 17 p 35 79.904 1.21 1.85\n\
60	Krypton Kr 4 18 p 36 83.800 1.50 2.02\n\
61	Rubidium Rb 5 1 s 37 85.468 1.47 2.00\n\
62	Strontium Sr 5 2 s 38 87.620 1.12 2.00\n\
63	Yttrium Y 5 3 d 39 88.906 1.78 2.00\n\
64	Zirconium Zr 5 4 d 40 91.224 1.56 2.00\n\
65	Niobium Nb 5 5 d 41 92.906 1.48 2.00\n\
66	Molybdenum Mo 5 6 d 42 95.940 1.47 2.00\n\
67	Technetium Tc 5 7 d 43 98 1.35 2.00\n\
68	Ruthenium Ru 5 8 d 44 101.070 1.40 2.00\n\
69	Rhodium Rh 5 9 d 45 102.906 1.45 2.00\n\
70	Palladium Pd 5 10 d 46 106.420 1.50 1.63\n\
71	Silver Ag 5 11 d 47 107.868 1.59 1.72\n\
72	Cadmium Cd 5 12 d 48 112.411 1.69 1.58\n\
73	Indium In 5 13 p 49 114.818 1.63 1.93\n\
74	Tin Sn 5 14 p 50 118.71 1.46 2.17\n\
75	Antimony Sb 5 15 p 51 121.760 1.46 2.00\n\
76	Tellurium Te 5 16 p 52 127.600 1.47 2.06\n\
77	Iodine I 5 17 p 53 126.904 1.40 1.98\n\
78	Xenon Xe 5 18 p 54 131.290 1.50 2.16\n\
79	Caesium Cs 6 1 s 55 132.905 1.67 2.00\n\
80	Barium Ba 6 2 s 56 137.327 1.34 2.00\n\
81	Lutetium Lu 6 3 d 71 174.967 1.72 2.00\n\
82	Hafnium Hf 6 4 d 72 178.490 1.57 2.00\n\
83	Tantalum Ta 6 5 d 73 180.948 1.43 2.00\n\
84	Tungsten W 6 6 d 74 183.840 1.37 2.00\n\
85	Rhenium Re 6 7 d 75 186.207 1.35 2.00\n\
86	Osmium Os 6 8 d 76 190.230 1.37 2.00\n\
87	Iridium Ir 6 9 d 77 192.217 1.32 2.00\n\
88	Platinum Pt 6 10 d 78 195.078 1.50 1.72\n\
89	Gold Au 6 11 d 79 196.967 1.50 1.66\n\
90	Mercury Hg 6 12 d 80 200.590 1.70 1.55\n\
91	Thallium Tl 6 13 p 81 204.383 1.55 1.96\n\
92	Lead Pb 6 14 p 82 207.200 1.54 2.02\n\
93	Bismuth Bi 6 15 p 83 208.980 1.54 2.00\n\
94	Polonium Po 6 16 p 84 210 1.68 2.00\n\
95	Astatine At 6 17 p 85 210 1.21 2.00\n\
96	Radon Rn 6 18 p 86 222 1.50 2.00\n\
97	Cerium Ce 6Lan 19 f 58 140.116 1.83 2.00\n\
98	Dysprosium Dy 6Lan 19 f 66 162.500 1.75 2.00\n\
99	Erbium Er 6Lan 19 f 68 167.260 1.73 2.00\n\
100	Europium Eu 6Lan 19 f 63 151.964 1.99 2.00\n\
101	Gadolinium Gd 6Lan 19 f 64 157.250 1.79 2.00\n\
102	Holmium Ho 6Lan 19 f 67 164.930 1.74 2.00\n\
103	Lanthanum La 6Lan 19 f 57 138.906 1.87 2.00\n\
104	Neodymium Nd 6Lan 19 f 60 144.240 1.81 2.00\n\
105	Promethium Pm 6Lan 19 f 61 145 1.80 2.00\n\
106	Praseodymium Pr 6Lan 19 f 59 140.908 1.82 2.00\n\
107	Samarium Sm 6Lan 19 f 62 150.360 1.80 2.00\n\
108	Terbium Tb 6Lan 19 f 65 158.925 1.76 2.00\n\
109	Thulium Tm 6Lan 19 f 69 168.934 1.72 2.00\n\
110	Ytterbium Yb 6Lan 19 f 70 173.040 1.94 2.00\n\
111	Francium Fr 7 1 s 87 223 1.50 2.00\n\
112	Radium Ra 7 2 s 88 226 1.90 2.00\n\
113	Lawrencium Lr 7 3 d 103 262 1.50 2.00\n\
114	Rutherfordium Rf 7 4 d 104 261 1.50 2.00\n\
115	Dubnium Db 7 5 d 105 262 1.50 2.00\n\
116	Seaborgium Sg 7 6 d 106 266 1.50 2.00\n\
117	Bohrium Bh 7 7 d 107 264 1.50 2.00\n\
118	Hassium Hs 7 8 d 108 269 1.50 2.00\n\
119	Meitnerium Mt 7 9 d 109 268 1.50 2.00\n\
120	Darmstadtium Ds 7 10 d 110 271 1.50 2.00\n\
121	Actinium Ac 7Act 20 f 89 227 1.88 2.00\n\
122	Americium Am 7Act 20 f 95 243 1.51 2.00\n\
123	Berkelium Bk 7Act 20 f 97 247 1.54 2.00\n\
124	Californium Cf 7Act 20 f 98 251 1.83 2.00\n\
125	Curium Cm 7Act 20 f 96 247 0.99 2.00\n\
126	Einsteinium Es 7Act 20 f 99 252 1.50 2.00\n\
127	Fermium Fm 7Act 20 f 100 257 1.50 2.00\n\
128	Mendelevium Md 7Act 20 f 101 258 1.50 2.00\n\
129	Nobelium No 7Act 20 f 102 259 1.50 2.00\n\
130	Neptunium Np 7Act 20 f 93 237 1.55 2.00\n\
131	Protactinium Pa 7Act 20 f 91 231.036 1.61 2.00\n\
132	Plutonium Pu 7Act 20 f 94 244 1.53 2.00\n\
133	Thorium Th 7Act 20 f 90 232.038 1.79 2.00\n\
134	Uranium U 7Act 20 f 92 238.029 1.58 1.86\n\
135	";
136
137	const char *ElectronegativitiesDB =\
138	"#atomic number\tEN [Pauling units], taken from http://en.wikipedia.org/wiki/Electronegativities_of_the_elements_%28data_page%29\n\
139	1 2.2\n\
140	2 -1\n\
141	3 0.98\n\
142	4 1.57\n\
143	5 2.04\n\
144	6 2.55\n\
145	7 3.04\n\
146	8 3.44\n\
147	9 3.98\n\
148	10 -1\n\
149	11 0.93\n\
150	12 1.31\n\
151	13 1.61\n\
152	14 1.90\n\
153	15 2.19\n\
154	16 2.58\n\
155	17 3.16\n\
156	18 -1\n\
157	19 0.82\n\
158	20 1.00\n\
159	21 1.36\n\
160	22 1.54\n\
161	23 1.63\n\
162	24 1.66\n\
163	25 1.55\n\
164	26 1.83\n\
165	27 1.88\n\
166	28 1.91\n\
167	29 1.90\n\
168	30 1.65\n\
169	31 1.81\n\
170	32 2.01\n\
171	33 2.18\n\
172	34 2.55\n\
173	35 2.96\n\
174	36 3.00\n\
175	37 0.82\n\
176	38 0.95\n\
177	39 1.22\n\
178	40 1.33\n\
179	41 1.6\n\
180	42 2.16\n\
181	43 1.9\n\
182	44 2.2\n\
183	45 2.28\n\
184	46 2.20\n\
185	47 1.93\n\
186	48 1.69\n\
187	49 1.78\n\
188	50 1.96\n\
189	51 2.05\n\
190	52 2.1\n\
191	53 2.66\n\
192	54 2.6\n\
193	55 0.79\n\
194	56 0.89\n\
195	57 1.10\n\
196	58 1.12\n\
197	59 1.13\n\
198	60 1.14\n\
199	61 -1\n\
200	62 1.17\n\
201	63 -1\n\
202	64 1.20\n\
203	65 -1\n\
204	66 1.22\n\
205	67 1.23\n\
206	68 1.24\n\
207	69 1.25\n\
208	70 -1\n\
209	71 1.27\n\
210	72 1.3\n\
211	73 1.5\n\
212	74 2.36\n\
213	75 1.9\n\
214	76 2.2\n\
215	77 2.20\n\
216	78 2.28\n\
217	79 2.54\n\
218	80 2.00\n\
219	81 1.62\n\
220	82 2.33\n\
221	83 2.02\n\
222	84 2.0\n\
223	85 2.2\n\
224	86 -1\n\
225	87 0.7\n\
226	88 0.9\n\
227	89 1.1\n\
228	90 1.3\n\
229	91 1.5\n\
230	92 1.38\n\
231	93 1.36\n\
232	94 1.28\n\
233	95 1.3\n\
234	96 1.3\n\
235	97 1.3\n\
236	98 1.3\n\
237	99 1.3\n\
238	100 1.3\n\
239	101 1.3\n\
240	102 1.3\n\
241	";
242
243	const char *HbonddistanceDB =\
244	"#atomic number bond distances for single, double and triple bond (-1 no bond)\n\
245	1 0.74 -1 -1\n\
246	2 0.77429209 -1 -1\n\
247	5 1.23 1.19 1.18\n\
248	6 1.09 1.076 1.06\n\
249	7 1.04 1.02 1.01\n\
250	8 0.96 0.957 -1\n\
251	14 1.48 1.48 1.48\n\
252	15 1.42 -1 -1\n\
253	16 1.35 -1 -1\n\
254	17 1.29 -1 -1\n\
255	20 1.09 1.09 -1\n\
256	34 1.47 -1 -1\n\
257	35 1.44 -1 -1\n\
258	";
259
260	const char *HbondangleDB =\
261	"# atomicnumber angles for single, double and triple bond (-1 no angle)\n\
262	1 180 -1 -1\n\
263	5 180 131.0 109.2\n\
264	6 180 120 109.47\n\
265	7 180 110 106.67\n\
266	8 180 104.5 -1\n\
267	14 180 120 109.47\n\
268	15 180 -1 -1\n\
269	16 180 -1 -1\n\
270	17 180 -1 -1\n\
271	20 180 120 109.47\n\
272	34 180 -1 -1\n\
273	35 180 -1 -1\n\
274	";
275
276	const char *orbitalsDB =\
277	"# atomicnumber numberoforbitals\n\
278	1 1\n\
279	2 0\n\
280	3 1\n\
281	4 2\n\
282	5 3\n\
283	6 4\n\
284	7 3\n\
285	8 2\n\
286	9 1\n\
287	10 0\n\
288	11 1\n\
289	12 2\n\
290	13 3\n\
291	14 4\n\
292	15 3\n\
293	16 2\n\
294	17 1\n\
295	18 0\n\
296	19 1\n\
297	20 4\n\
298	21 3\n\
299	22 4\n\
300	23 5\n\
301	24 6\n\
302	25 4\n\
303	26 3\n\
304	27 3\n\
305	28 2\n\
306	29 2\n\
307	30 2\n\
308	31 3\n\
309	32 4\n\
310	33 3\n\
311	34 2\n\
312	35 1\n\
313	36 0\n\
314	37 1\n\
315	38 2\n\
316	39 3\n\
317	40 4\n\
318	41 5\n\
319	42 6\n\
320	43 6\n\
321	44 8\n\
322	45 4\n\
323	46 4\n\
324	47 1\n\
325	48 2\n\
326	49 3\n\
327	50 4\n\
328	51 3\n\
329	52 2\n\
330	53 1\n\
331	54 0\n\
332	55 1\n\
333	56 2\n\
334	57 3\n\
335	58 4\n\
336	59 3\n\
337	60 4\n\
338	61 3\n\
339	62 3\n\
340	63 3\n\
341	64 3\n\
342	65 4\n\
343	66 3\n\
344	67 3\n\
345	68 3\n\
346	69 3 \n\
347	70 3\n\
348	71 3\n\
349	72 4\n\
350	73 5\n\
351	74 6\n\
352	75 7\n\
353	76 8\n\
354	77 6\n\
355	78 6\n\
356	79 3\n\
357	80 2\n\
358	81 3\n\
359	82 4\n\
360	83 3\n\
361	84 4\n\
362	86 0\n\
363	88 2\n\
364	89 3\n\
365	90 4\n\
366	91 5\n\
367	92 6\n\
368	";
369
370	const char *valenceDB =\
371	"#atomicnumber numberofvalenceorbitals\n\
372	1 0.10000000000000E+01\n\
373	2 0.20000000000000E+01\n\
374	3 0.10000000000000E+01\n\
375	4 0.20000000000000E+01\n\
376	5 0.30000000000000E+01\n\
377	6 0.40000000000000E+01\n\
378	7 0.50000000000000E+01\n\
379	8 0.60000000000000E+01\n\
380	9 0.70000000000000E+01\n\
381	10 0.80000000000000E+01\n\
382	11 0.10000000000000E+01\n\
383	12 0.40000000000000E+01\n\
384	13 .3000000000000000E+01\n\
385	14 0.40000000000000E+01\n\
386	15 0.50000000000000E+01\n\
387	16 0.60000000000000E+01\n\
388	17 0.70000000000000E+01\n\
389	18 0.80000000000000E+01\n\
390	19 0.30000000000000E+01\n\
391	20 0.40000000000000E+01\n\
392	21 0.30000000000000E+01\n\
393	22 0.40000000000000E+01\n\
394	23 0.50000000000000E+01\n\
395	24 0.60000000000000E+01\n\
396	25 0.70000000000000E+01\n\
397	26 0.80000000000000E+01\n\
398	27 0.90000000000000E+01\n\
399	28 0.10000000000000E+02\n\
400	29 0.11000000000000E+02\n\
401	30 0.12000000000000E+02\n\
402	31 3.00000000000000000\n\
403	32 0.40000000000000E+01\n\
404	33 5.00000000000000000\n\
405	34 0.60000000000000E+01\n\
406	35 0.70000000000000E+01\n\
407	36 0.80000000000000E+01\n\
408	37 0.10000000000000E+01\n\
409	38 0.20000000000000E+01\n\
410	39 0.30000000000000E+01\n\
411	40 0.40000000000000E+01\n\
412	41 0.50000000000000E+01\n\
413	42 0.60000000000000E+01\n\
414	43 0.70000000000000E+01\n\
415	44 0.80000000000000E+01\n\
416	45 0.90000000000000E+01\n\
417	46 0.10000000000000E+02\n\
418	47 0.11000000000000E+02\n\
419	48 0.12000000000000E+02\n\
420	49 0.30000000000000E+01\n\
421	50 0.40000000000000E+01\n\
422	51 0.50000000000000E+01\n\
423	52 0.60000000000000E+01\n\
424	53 0.70000000000000E+01\n\
425	54 0.80000000000000E+01\n\
426	55 0.10000000000000E+01\n\
427	56 0.20000000000000E+01\n\
428	72 0.40000000000000E+01\n\
429	73 0.50000000000000E+01\n\
430	74 0.60000000000000E+01\n\
431	75 0.70000000000000E+01\n\
432	76 0.80000000000000E+01\n\
433	77 0.90000000000000E+01\n\
434	78 0.10000000000000E+02\n\
435	79 0.11000000000000E+02\n\
436	80 0.12000000000000E+02\n\
437	";

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