Context Navigation

source: src/elements_db.cpp@ 796aa6

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 796aa6 was 112b09, checked in by Tillmann Crueger <crueger@…>, 15 years ago
Added #include "Helpers/MemDebug.hpp" to all .cpp files
Property mode set to `100755`
File size: 8.0 KB

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

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

Context Navigation

source: src/elements_db.cpp@ 796aa6

Download in other formats: