/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2010 University of Bonn. All rights reserved.
 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
 */

/*
 * elements_db.cpp
 *
 *  Created on: 17.05.2010
 *      Author: heber
 */

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include "Helpers/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 *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	180	-1	-1\n\
5	180	131.0	109.2\n\
6	180	120	109.47\n\
7	180	110	106.67\n\
8	180	104.5	-1\n\
14	180	120	109.47\n\
15	180	-1	-1\n\
16	180	-1	-1\n\
17	180 -1 -1\n\
20	180	120	109.47\n\
34	180 -1 -1\n\
35	180 -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\
";