Context Navigation

source: src/elements_db.cpp@ bf3817

Visit:

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable

Last change on this file since bf3817 was bf3817, checked in by Frederik Heber <heber@…>, 15 years ago

Added ifdef HAVE_CONFIG and config.h include to each and every cpp file.

is now topmost in front of MemDebug.hpp (and any other).

Property mode set to 100755

File size: 8.1 KB

Line
1	/*
2	* elements_db.cpp
3	*
4	* Created on: 17.05.2010
5	* Author: heber
6	*/
7
8	// include config.h
9	#ifdef HAVE_CONFIG_H
10	#include <config.h>
11	#endif
12
13	#include "Helpers/MemDebug.hpp"
14
15	const char *elementsDB =\
16	"# 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\
17	#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius\n\
18	Hydrogen H 1 1 s 1 1.008 0.23 1.09\n\
19	Helium He 1 18 p 2 4.003 1.50 1.40\n\
20	Lithium Li 2 1 s 3 6.941 0.68 1.82\n\
21	Beryllium Be 2 2 s 4 9.012 0.35 2.00\n\
22	Boron B 2 13 p 5 10.811 0.83 2.00\n\
23	Carbon C 2 14 p 6 12.011 0.68 1.70\n\
24	Nitrogen N 2 15 p 7 14.007 0.68 1.55\n\
25	Oxygen O 2 16 p 8 15.999 0.68 1.52\n\
26	Fluorine F 2 17 p 9 18.998 0.64 1.47\n\
27	Neon Ne 2 18 p 10 20.180 1.50 1.54\n\
28	Sodium Na 3 1 s 11 22.991 0.97 2.27\n\
29	Magnesium Mg 3 2 s 12 24.305 1.10 1.73\n\
30	Aluminium Al 3 13 p 13 26.982 1.35 2.00\n\
31	Silicon Si 3 14 p 14 28.086 1.20 2.10\n\
32	Phosphorus P 3 15 p 15 30.974 1.05 1.80\n\
33	Sulphur S 3 16 p 16 32.066 1.02 1.80\n\
34	Chlorine Cl 3 17 p 17 35.453 0.99 1.75\n\
35	Argon Ar 3 18 p 18 39.948 1.51 1.88\n\
36	Potassium K 4 1 s 19 39.098 1.33 2.75\n\
37	Calcium Ca 4 2 s 20 40.078 0.99 2.00\n\
38	Scandium Sc 4 3 d 21 44.956 1.44 2.00\n\
39	Titanium Ti 4 4 d 22 47.867 1.47 2.00\n\
40	Vanadium V 4 5 d 23 50.942 1.33 2.00\n\
41	Chromium Cr 4 6 d 24 51.996 1.35 2.00\n\
42	Manganese Mn 4 7 d 25 54.938 1.35 2.00\n\
43	Iron Fe 4 8 d 26 55.845 1.34 2.00\n\
44	Cobalt Co 4 9 d 27 58.933 1.33 2.00\n\
45	Nickel Ni 4 10 d 28 58.693 1.50 1.63\n\
46	Copper Cu 4 11 d 29 63.546 1.52 1.40\n\
47	Zinc Zn 4 12 d 30 65.390 1.45 1.39\n\
48	Gallium Ga 4 13 p 31 69.723 1.22 1.87\n\
49	Germanium Ge 4 14 p 32 72.610 1.17 2.00\n\
50	Arsenic As 4 15 p 33 74.922 1.21 1.85\n\
51	Selenium Se 4 16 p 34 78.960 1.22 1.90\n\
52	Bromine Br 4 17 p 35 79.904 1.21 1.85\n\
53	Krypton Kr 4 18 p 36 83.800 1.50 2.02\n\
54	Rubidium Rb 5 1 s 37 85.468 1.47 2.00\n\
55	Strontium Sr 5 2 s 38 87.620 1.12 2.00\n\
56	Yttrium Y 5 3 d 39 88.906 1.78 2.00\n\
57	Zirconium Zr 5 4 d 40 91.224 1.56 2.00\n\
58	Niobium Nb 5 5 d 41 92.906 1.48 2.00\n\
59	Molybdenum Mo 5 6 d 42 95.940 1.47 2.00\n\
60	Technetium Tc 5 7 d 43 98 1.35 2.00\n\
61	Ruthenium Ru 5 8 d 44 101.070 1.40 2.00\n\
62	Rhodium Rh 5 9 d 45 102.906 1.45 2.00\n\
63	Palladium Pd 5 10 d 46 106.420 1.50 1.63\n\
64	Silver Ag 5 11 d 47 107.868 1.59 1.72\n\
65	Cadmium Cd 5 12 d 48 112.411 1.69 1.58\n\
66	Indium In 5 13 p 49 114.818 1.63 1.93\n\
67	Tin Sn 5 14 p 50 118.71 1.46 2.17\n\
68	Antimony Sb 5 15 p 51 121.760 1.46 2.00\n\
69	Tellurium Te 5 16 p 52 127.600 1.47 2.06\n\
70	Iodine I 5 17 p 53 126.904 1.40 1.98\n\
71	Xenon Xe 5 18 p 54 131.290 1.50 2.16\n\
72	Caesium Cs 6 1 s 55 132.905 1.67 2.00\n\
73	Barium Ba 6 2 s 56 137.327 1.34 2.00\n\
74	Lutetium Lu 6 3 d 71 174.967 1.72 2.00\n\
75	Hafnium Hf 6 4 d 72 178.490 1.57 2.00\n\
76	Tantalum Ta 6 5 d 73 180.948 1.43 2.00\n\
77	Tungsten W 6 6 d 74 183.840 1.37 2.00\n\
78	Rhenium Re 6 7 d 75 186.207 1.35 2.00\n\
79	Osmium Os 6 8 d 76 190.230 1.37 2.00\n\
80	Iridium Ir 6 9 d 77 192.217 1.32 2.00\n\
81	Platinum Pt 6 10 d 78 195.078 1.50 1.72\n\
82	Gold Au 6 11 d 79 196.967 1.50 1.66\n\
83	Mercury Hg 6 12 d 80 200.590 1.70 1.55\n\
84	Thallium Tl 6 13 p 81 204.383 1.55 1.96\n\
85	Lead Pb 6 14 p 82 207.200 1.54 2.02\n\
86	Bismuth Bi 6 15 p 83 208.980 1.54 2.00\n\
87	Polonium Po 6 16 p 84 210 1.68 2.00\n\
88	Astatine At 6 17 p 85 210 1.21 2.00\n\
89	Radon Rn 6 18 p 86 222 1.50 2.00\n\
90	Cerium Ce 6Lan 19 f 58 140.116 1.83 2.00\n\
91	Dysprosium Dy 6Lan 19 f 66 162.500 1.75 2.00\n\
92	Erbium Er 6Lan 19 f 68 167.260 1.73 2.00\n\
93	Europium Eu 6Lan 19 f 63 151.964 1.99 2.00\n\
94	Gadolinium Gd 6Lan 19 f 64 157.250 1.79 2.00\n\
95	Holmium Ho 6Lan 19 f 67 164.930 1.74 2.00\n\
96	Lanthanum La 6Lan 19 f 57 138.906 1.87 2.00\n\
97	Neodymium Nd 6Lan 19 f 60 144.240 1.81 2.00\n\
98	Promethium Pm 6Lan 19 f 61 145 1.80 2.00\n\
99	Praseodymium Pr 6Lan 19 f 59 140.908 1.82 2.00\n\
100	Samarium Sm 6Lan 19 f 62 150.360 1.80 2.00\n\
101	Terbium Tb 6Lan 19 f 65 158.925 1.76 2.00\n\
102	Thulium Tm 6Lan 19 f 69 168.934 1.72 2.00\n\
103	Ytterbium Yb 6Lan 19 f 70 173.040 1.94 2.00\n\
104	Francium Fr 7 1 s 87 223 1.50 2.00\n\
105	Radium Ra 7 2 s 88 226 1.90 2.00\n\
106	Lawrencium Lr 7 3 d 103 262 1.50 2.00\n\
107	Rutherfordium Rf 7 4 d 104 261 1.50 2.00\n\
108	Dubnium Db 7 5 d 105 262 1.50 2.00\n\
109	Seaborgium Sg 7 6 d 106 266 1.50 2.00\n\
110	Bohrium Bh 7 7 d 107 264 1.50 2.00\n\
111	Hassium Hs 7 8 d 108 269 1.50 2.00\n\
112	Meitnerium Mt 7 9 d 109 268 1.50 2.00\n\
113	Darmstadtium Ds 7 10 d 110 271 1.50 2.00\n\
114	Actinium Ac 7Act 20 f 89 227 1.88 2.00\n\
115	Americium Am 7Act 20 f 95 243 1.51 2.00\n\
116	Berkelium Bk 7Act 20 f 97 247 1.54 2.00\n\
117	Californium Cf 7Act 20 f 98 251 1.83 2.00\n\
118	Curium Cm 7Act 20 f 96 247 0.99 2.00\n\
119	Einsteinium Es 7Act 20 f 99 252 1.50 2.00\n\
120	Fermium Fm 7Act 20 f 100 257 1.50 2.00\n\
121	Mendelevium Md 7Act 20 f 101 258 1.50 2.00\n\
122	Nobelium No 7Act 20 f 102 259 1.50 2.00\n\
123	Neptunium Np 7Act 20 f 93 237 1.55 2.00\n\
124	Protactinium Pa 7Act 20 f 91 231.036 1.61 2.00\n\
125	Plutonium Pu 7Act 20 f 94 244 1.53 2.00\n\
126	Thorium Th 7Act 20 f 90 232.038 1.79 2.00\n\
127	Uranium U 7Act 20 f 92 238.029 1.58 1.86\n\
128	";
129
130	const char *HbonddistanceDB =\
131	"#atomic number bond distances for single, double and triple bond (-1 no bond)\n\
132	1 0.74 -1 -1\n\
133	2 0.77429209 -1 -1\n\
134	5 1.23 1.19 1.18\n\
135	6 1.09 1.076 1.06\n\
136	7 1.04 1.02 1.01\n\
137	8 0.96 0.957 -1\n\
138	14 1.48 1.48 1.48\n\
139	15 1.42 -1 -1\n\
140	16 1.35 -1 -1\n\
141	17 1.29 -1 -1\n\
142	20 1.09 1.09 -1\n\
143	34 1.47 -1 -1\n\
144	35 1.44 -1 -1\n\
145	";
146
147	const char *HbondangleDB =\
148	"# atomicnumber angles for single, double and triple bond (-1 no angle)\n\
149	1 180 -1 -1\n\
150	5 180 131.0 109.2\n\
151	6 180 120 109.47\n\
152	7 180 110 106.67\n\
153	8 180 104.5 -1\n\
154	14 180 120 109.47\n\
155	15 180 -1 -1\n\
156	16 180 -1 -1\n\
157	17 180 -1 -1\n\
158	20 180 120 109.47\n\
159	34 180 -1 -1\n\
160	35 180 -1 -1\n\
161	";
162
163	const char *orbitalsDB =\
164	"# atomicnumber numberoforbitals\n\
165	1 1\n\
166	2 0\n\
167	3 1\n\
168	4 2\n\
169	5 3\n\
170	6 4\n\
171	7 3\n\
172	8 2\n\
173	9 1\n\
174	10 0\n\
175	11 1\n\
176	12 2\n\
177	13 3\n\
178	14 4\n\
179	15 3\n\
180	16 2\n\
181	17 1\n\
182	18 0\n\
183	19 1\n\
184	20 4\n\
185	21 3\n\
186	22 4\n\
187	23 5\n\
188	24 6\n\
189	25 4\n\
190	26 3\n\
191	27 3\n\
192	28 2\n\
193	29 2\n\
194	30 2\n\
195	31 3\n\
196	32 4\n\
197	33 3\n\
198	34 2\n\
199	35 1\n\
200	36 0\n\
201	37 1\n\
202	38 2\n\
203	39 3\n\
204	40 4\n\
205	41 5\n\
206	42 6\n\
207	43 6\n\
208	44 8\n\
209	45 4\n\
210	46 4\n\
211	47 1\n\
212	48 2\n\
213	49 3\n\
214	50 4\n\
215	51 3\n\
216	52 2\n\
217	53 1\n\
218	54 0\n\
219	55 1\n\
220	56 2\n\
221	57 3\n\
222	58 4\n\
223	59 3\n\
224	60 4\n\
225	61 3\n\
226	62 3\n\
227	63 3\n\
228	64 3\n\
229	65 4\n\
230	66 3\n\
231	67 3\n\
232	68 3\n\
233	69 3 \n\
234	70 3\n\
235	71 3\n\
236	72 4\n\
237	73 5\n\
238	74 6\n\
239	75 7\n\
240	76 8\n\
241	77 6\n\
242	78 6\n\
243	79 3\n\
244	80 2\n\
245	81 3\n\
246	82 4\n\
247	83 3\n\
248	84 4\n\
249	86 0\n\
250	88 2\n\
251	89 3\n\
252	90 4\n\
253	91 5\n\
254	92 6\n\
255	";
256
257	const char *valenceDB =\
258	"#atomicnumber numberofvalenceorbitals\n\
259	1 0.10000000000000E+01\n\
260	2 0.20000000000000E+01\n\
261	3 0.10000000000000E+01\n\
262	4 0.20000000000000E+01\n\
263	5 0.30000000000000E+01\n\
264	6 0.40000000000000E+01\n\
265	7 0.50000000000000E+01\n\
266	8 0.60000000000000E+01\n\
267	9 0.70000000000000E+01\n\
268	10 0.80000000000000E+01\n\
269	11 0.10000000000000E+01\n\
270	12 0.40000000000000E+01\n\
271	13 .3000000000000000E+01\n\
272	14 0.40000000000000E+01\n\
273	15 0.50000000000000E+01\n\
274	16 0.60000000000000E+01\n\
275	17 0.70000000000000E+01\n\
276	18 0.80000000000000E+01\n\
277	19 0.30000000000000E+01\n\
278	20 0.40000000000000E+01\n\
279	21 0.30000000000000E+01\n\
280	22 0.40000000000000E+01\n\
281	23 0.50000000000000E+01\n\
282	24 0.60000000000000E+01\n\
283	25 0.70000000000000E+01\n\
284	26 0.80000000000000E+01\n\
285	27 0.90000000000000E+01\n\
286	28 0.10000000000000E+02\n\
287	29 0.11000000000000E+02\n\
288	30 0.12000000000000E+02\n\
289	31 3.00000000000000000\n\
290	32 0.40000000000000E+01\n\
291	33 5.00000000000000000\n\
292	34 0.60000000000000E+01\n\
293	35 0.70000000000000E+01\n\
294	36 0.80000000000000E+01\n\
295	37 0.10000000000000E+01\n\
296	38 0.20000000000000E+01\n\
297	39 0.30000000000000E+01\n\
298	40 0.40000000000000E+01\n\
299	41 0.50000000000000E+01\n\
300	42 0.60000000000000E+01\n\
301	43 0.70000000000000E+01\n\
302	44 0.80000000000000E+01\n\
303	45 0.90000000000000E+01\n\
304	46 0.10000000000000E+02\n\
305	47 0.11000000000000E+02\n\
306	48 0.12000000000000E+02\n\
307	49 0.30000000000000E+01\n\
308	50 0.40000000000000E+01\n\
309	51 0.50000000000000E+01\n\
310	52 0.60000000000000E+01\n\
311	53 0.70000000000000E+01\n\
312	54 0.80000000000000E+01\n\
313	55 0.10000000000000E+01\n\
314	56 0.20000000000000E+01\n\
315	72 0.40000000000000E+01\n\
316	73 0.50000000000000E+01\n\
317	74 0.60000000000000E+01\n\
318	75 0.70000000000000E+01\n\
319	76 0.80000000000000E+01\n\
320	77 0.90000000000000E+01\n\
321	78 0.10000000000000E+02\n\
322	79 0.11000000000000E+02\n\
323	80 0.12000000000000E+02\n\
324	";

Note: See TracBrowser for help on using the repository browser.

Context Navigation

source: src/elements_db.cpp@ bf3817

Download in other formats: