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root/freemol/branches/sync4pymol12/src/mengine/src/datastat.c
Revision: 99
Committed: Mon Jan 19 04:31:29 2009 UTC (10 years, 10 months ago) by wdelano
File size: 13345 byte(s)
Log Message:
synchronized with trunk, less openmp lib/include
Line File contents
1 #define EXTERN extern
2 #include "pcwin.h"
3 #include "pcmod.h"
4
5 #define NDEF 0.001F
6 struct ElementType {
7 char symbol[3];
8 int atomnum;
9 float weight, covradius, vdwradius;
10 int s,p,d,f, type;
11 } Elements[] = {
12 "H" , 1, 1.0079F, 0.3F, 1.50F, 1,0,0,0, 5,
13 "He", 2, 4.0026F, NDEF, 1.53F, 2,0,0,0, 0,
14 "Li", 3, 6.941F, 1.51F, 2.00F, 1,0,0,0, 301,
15 "Be", 4, 9.0121F, 1.11F, 2.00F, 2,0,0,0, 302,
16 "B" , 5, 10.810F, 0.88F, 1.98F, 2,1,0,0, 26,
17 "C" , 6, 12.011F, 0.77F, 1.94F, 2,2,0,0, 1,
18 "N" , 7, 14.0006F, 0.70F, 1.82F, 2,3,0,0, 8,
19 "O" , 8, 15.9994F, 0.66F, 1.74F, 2,4,0,0, 6,
20 "F" , 9, 18.998F, 0.64F, 1.71F, 2,5,0,0, 11,
21 "Ne", 10, 20.179F, NDEF, 1.60F, 2,6,0,0, 0,
22 "Na", 11, 22.989F, 1.85F, 1.86F, 1,0,0,0, 303,
23 "Mg", 12, 24.305F, 1.60F, 2.20F, 2,0,0,0, 304,
24 "Al", 13, 26.981F, 1.43F, 1.60F, 2,1,0,0, 44,
25 "Si", 14, 28.085F, 1.17F, 2.25F, 2,2,0,0, 19,
26 "P" , 15, 30.974F, 1.10F, 2.20F, 2,3,0,0, 25,
27 "S" , 16, 32.060F, 1.04F, 2.15F, 2,4,0,0, 15,
28 "Cl", 17, 35.453F, 0.99F, 2.07F, 2,5,0,0, 12,
29 "Ar", 18, 39.948F, NDEF, 1.99F, 2,6,0,0, 0,
30 "K" , 19, 39.098F, 2.30F, 2.31F, 1,0,0,0, 305,
31 "Ca", 20, 40.080F, 2.00F, 2.81F, 2,0,0,0, 306,
32 "Sc", 21, 44.956F, 1.60F, 2.20F, 2,6,1,0, 307,
33 "Ti", 22, 47.900F, 1.46F, 2.20F, 2,6,2,0, 308,
34 "V" , 23, 50.941F, 1.355F, 2.20F, 2,6,3,0, 309,
35 "Cr", 24, 51.996F, 1.28F, 2.20F, 1,6,5,0, 310,
36 "Mn", 25, 54.938F, 1.253F, 2.20F, 2,6,5,0, 311,
37 "Fe", 26, 55.84F, 1.222F, 2.20F, 2,6,6,0, 312,
38 "Co", 27, 58.93F, 1.26F, 2.20F, 2,6,7,0, 313,
39 "Ni", 28, 58.7F , 1.28F, 2.20F, 2,6,7,0, 314,
40 "Cu", 29, 63.54F, 1.13F, 2.20F, 2,6,7,0, 315,
41 "Zn", 30, 65.38F , 1.309F, 2.20F, 2,6,7,0, 316,
42 "Ga", 31, 69.72F , 1.26F, 2.20F, 2,6,7,0, 317,
43 "Ge", 32, 72.5F , 1.22F, 2.44F, 2,6,7,0, 318,
44 "As", 33, 74.92F , 1.21F, 2.40F, 2,6,7,0, 319,
45 "Se", 34, 78.9F , 1.17F, 2.29F, 2,6,7,0, 34,
46 "Br", 35, 79.90F , 1.14F, 2.22F, 2,6,7,0, 13,
47 "Kr", 36, 83.8F , NDEF, 2.15F, 2,6,7,0, 0,
48 "Rb", 37, 85.46F , 2.44F, 2.44F, 2,6,7,0, 320,
49 "Sr", 38, 87.62F , 2.15F, 3.00F, 2,6,7,0, 321,
50 "Y" , 39, 88.9F , 1.85F, 1.85F, 2,6,7,0, 322,
51 "Zr", 40, 91.22F , 1.50F, 1.60F, 2,6,7,0, 323,
52 "Nb", 41, 92.90F , 1.455F, 2.20F, 2,6,7,0, 324,
53 "Mo", 42, 95.9F , 1.41F, 2.20F, 2,6,7,0, 325,
54 "Tc", 43, 98.90F , 1.22F, 2.20F, 2,6,7,0, 326,
55 "Ru", 44, 101.0F , 1.32F, 2.20F, 2,6,7,0, 327,
56 "Rh", 45, 102.9F , 1.355F, 2.20F, 2,6,7,0, 328,
57 "Pd", 46, 106.4F , 1.400F, 2.20F, 2,6,7,0, 329,
58 "Ag", 47, 107.87F , 1.330F, 2.20F, 2,6,7,0, 330,
59 "Cd", 48, 112.4F , 1.51F, 2.20F, 2,6,7,0, 331,
60 "In", 49, 114.82F , 1.45F, 2.20F, 2,6,7,0, 332,
61 "Sn", 50, 118.6F , 1.40F, 2.59F, 2,6,7,0, 32,
62 "Sb", 51, 121.7F , 1.41F, 2.20F, 2,6,7,0, 334,
63 "Te", 52, 127.6F , 1.37F, 2.44F, 2,6,7,0, 35,
64 "I" , 53, 126.90F , 1.33F, 2.15F, 2,6,7,0, 14,
65 "Xe", 54, 131.30F , NDEF, 2.28F, 2,6,7,0, 0,
66 "Cs", 55, 132.90F , 2.62F, 2.62F, 2,6,7,0, 336,
67 "Ba", 56, 137.3F , 2.15F, 3.07F, 2,6,7,0, 337,
68 "La", 57, 138.90F , 1.85F, 2.78F, 2,6,7,0, 338,
69 "Ce", 58, 140.12F , 1.85F, 2.78F, 2,6,7,0, 339,
70 "Pr", 59, 140.91F , 1.85F, 2.78F, 2,6,7,0, 340,
71 "Nd", 60, 144.24F , 1.85F, 2.78F, 2,6,7,0, 341,
72 "Pm", 61, 147.00F , 1.85F, 2.78F, 2,6,7,0, 342,
73 "Sm", 62, 150.35F , 1.85F, 2.78F, 2,6,7,0, 343,
74 "Eu", 63, 151.36F , 1.85F, 2.78F, 2,6,7,0, 344,
75 "Gd", 64, 157.25F , 1.85F, 2.78F, 2,6,7,0, 345,
76 "Tb", 65, 158.92F , 1.85F, 2.78F, 2,6,7,0, 346,
77 "Dy", 66, 162.50F , 1.85F, 2.78F, 2,6,7,0, 347,
78 "Ho", 67, 164.93F , 1.85F, 2.78F, 2,6,7,0, 348,
79 "Er", 68, 167.26F , 1.85F, 2.78F, 2,6,7,0, 349,
80 "Tm", 69, 168.93F , 1.85F, 2.78F, 2,6,7,0, 350,
81 "Yb", 70, 173.04F , 1.85F, 2.78F, 2,6,7,0, 351,
82 "Lu", 71, 174.97F , 1.85F, 2.78F, 2,6,7,0, 352,
83 "Hf", 72, 178.4F , 1.60F, 3.00F , 2,6,7,0, 353,
84 "Ta", 73, 180.95F , 1.455F, 3.00F, 2,6,7,0, 354,
85 "W" , 74, 183.8F , 1.40F, 3.00F, 2,6,7,0, 355,
86 "Re", 75, 186.2F , 1.355F, 3.00F, 2,6,7,0, 356,
87 "Os", 76, 190.2F , 1.355F, 3.00F, 2,6,7,0, 357,
88 "Ir", 77, 192.2F , 1.220F, 3.00F, 2,6,7,0, 358,
89 "Pt", 78, 195.0F , 1.40F, 3.00F, 2,6,7,0, 359,
90 "Au", 79, 196.97F , 1.250F, 3.00F, 2,6,7,0, 360,
91 "Hg", 80, 200.5F , 1.51F, 3.00F, 2,6,7,0, 361,
92 "Tl", 81, 204.3F , 1.70F, 3.00F, 2,6,7,0, 362,
93 "Pb", 82, 207.2F , 1.50F, 2.74F, 2,6,7,0, 33,
94 "Bi", 83, 208.98F , 1.51F, 3.00F, 2,6,7,0, 363,
95 "Po", 84, 210.00F , 1.47F, 3.00F, 2,6,7,0, 364,
96 "At", 85, 210.00F , 1.44F, 3.00F, 2,6,7,0, 365,
97 "Rn", 86, 222.0F , NDEF, 3.00F, 2,6,7,0, 366,
98 "Fr", 87, 223.0F , NDEF, 3.00F, 2,6,7,0, 367,
99 "Ra", 88, 226.0F , NDEF, 3.00F, 2,6,7,0, 368,
100 "Ac", 89, 227.0F , NDEF, 3.00F, 2,6,7,0, 369,
101 "Th", 90, 232.04F , NDEF, 3.00F, 2,6,7,0, 370,
102 "Pa", 91, 231.0F , NDEF, 3.00F, 2,6,7,0, 371,
103 "U", 92, 238.03F , NDEF, 3.00F, 2,6,7,0, 372,
104 "Np", 93, 237.0F , NDEF, 3.00F, 2,6,7,0, 373,
105 "Pu", 94, 242.0F , NDEF, 3.00F, 2,6,7,0, 374,
106 "Am", 95, 243.0F , NDEF, 3.00F, 2,6,7,0, 375,
107 "Cm", 96, 247.0F , NDEF, 3.00F, 2,6,7,0, 376,
108 "Bk", 97, 249.0F , NDEF, 3.00F, 2,6,7,0, 377,
109 "Cf", 98, 251.0F , NDEF, 3.00F, 2,6,7,0, 378,
110 "Es", 99, 254.0F , NDEF, 3.00F, 2,6,7,0, 379,
111 "Fm", 100, 253.0F , NDEF, 3.00F, 2,6,7,0, 380,
112 "Md", 101, 256.0F , NDEF, 3.00F, 2,6,7,0, 381,
113 "No", 102, 253.0F , NDEF, 3.00F, 2,6,7,0, 382,
114 "Lw", 103, 257.0F , NDEF, 3.00F, 2,6,7,0, 383
115 } ;
116 // current number is 200
117 int mm3_mmx[] = {
118 1, 2, 3, 4, 5, 6, 7, 8, 9,10,
119 11,12,13,14,15,16,17,18,19,20,
120 21,22,23,24,25,26,27,28,29,30,
121 31,32,33,34,35,36,37, 2,41, 9,
122 6,15,37,21,10,41,66,24, 6,40,
123 99,99,99,99,99,56,57, 7,99,47,
124 99,99,99,99,99,99, 3, 4,42,46,
125 4,37,28,38, 6, 7, 7, 7, 7, 7,
126 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
127 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
128 7, 7, 7,15,15, 4,37,37,37,41,
129 41,99,40,40, 7, 7, 7, 7, 7, 7,
130 7,99,99, 5,306,321,337,338,339,340,
131 341,340,343,344,345,346,347,348,349,350,
132 351,352,37,37, 6, 8,99, 6, 6, 8,
133 9,99,25,154,155,156,157,158,159,160,
134 0,0,0,0,0,0,0,0,0,0 };
135 // current number is 100
136 int mmff_mmx[] = {
137 1, 2, 3, 4, 5, 6, 7, 8,37, 9,
138 11,12,13,14,15,16,17,18,19,56,
139 21,22,23,24,47,25,23,23,28,57,
140 21,66,28,41,64,24, 2,37,37, 8,
141 3,10, 9,15,41,37, 7,66,46,21,
142 46,21,46,41,37,41, 2,41, 6, 4,
143 68, 9, 2, 2,37,37,41,41,41, 6,
144 21,15,15,15,25, 8,12, 1, 8, 2,
145 41,41,300,300,300,300,300,300,300,300,300,
146 300,300,300,300,300,300,300,300,300,300 };
147
148 // mapmmx types to other atom types
149 struct {
150 int mm3, mmff, amber, opls;
151 } AtomTypes[] = {
152 1, 1, 1, 1, // Csp3
153 2, 2, 2, 2, // Csp3
154 3, 3, 3, 3, // Csp3
155 4, 4, 4, 4, // Csp3
156 5, 5, 5, 5, // H
157 6, 6, 6, 6, // Osp3
158 7, 7, 7, 7, // Osp3
159 8, 8, 8, 8, // Nsp3
160 9, 9, 9, 9, // Nsp3
161 10,10,10,10, // Nsp3
162 11,11,11,11, // F
163 12,12,12,12, // Cl
164 13,13,13,13, // Br
165 14,14,14,14, // I
166 15,15,15,15, // S
167 16,16,16,16, // S+
168 17,17,17,17, // S+
169 18,18,18,18, // S+
170 19,19,19,19, // Si
171 0, 0, 0, 0, // Lone Pair
172 21,21,21,21, // HO
173 22,22, 0,21, // cyclopropane
174 23,23, 0,21, // H Amine
175 24,24, 0,21, // H COOH
176 25,26,25,25, // P3
177 26, 0,26,26, // Bsp2
178 27, 0,27,27, // Bsp3
179 28,28,27,27, // H Amide
180 29, 0,29,29, // C.
181 30, 0,30,30, // C+
182 31, 0,31,31, // Ge
183 32, 0,32,32, // Sn
184 33, 0,33,33, // Pb
185 34, 0,39,39, // Se
186 35, 0,35,35, // Te
187 36, 0,36,36, // D
188 37,38, 0, 0, // N imine
189 74,16, 0, 0, // S=
190 0, 0, 0, 0, // Se=
191 50,37,40,40, // C aromatic type 40
192 39,34,41,41, // N+
193 47,32,42,42, // O-
194 0, 0, 0, 0, // TS B
195 0, 0,44,44, // Al
196 0, 0, 0, 0, // TS H
197 70,49,46,46, // O+
198 60,25,47,47, // P5
199 0, 0,48,48, // C-
200 0, 0, 0, 0, // C*
201 0, 0, 0, 0, // C# 50
202 0, 0, 0, 0, // C$
203 0, 0, 0, 0, // C%
204 0, 0, 0, 0, // O#
205 0, 0, 0, 0, // I%
206 0, 0, 0, 0, // N#
207 56,20, 0, 0, // cyclobutane
208 57,30, 0, 0, // cyclobutene
209 0, 0,58,58, // Al sp3
210 0, 0, 0, 0, // empty
211 200, 0, 0, 0, // Dummy // 60
212 2, 2, 0, 0, // 61
213 4, 4, 0, 0, // 62
214 3, 3, 0, 0, // 63
215 0, 0, 0, 0, // 64
216 0, 0, 0, 0, // 65
217 7,32, 0, 0, // 66
218 25,26, 0, 0, // 67
219 0, 0, 0, 0, // 68
220 0, 0, 0, 0, // 69
221 0, 0, 0, 0, // 70
222 0, 0, 0, 0, // 71
223 0, 0, 0, 0, // 72
224 0, 0, 0, 0, // 73
225 0, 0, 0, 0, // 74
226 0, 0, 0, 0, // 75
227 0, 0, 0, 0, // 76
228 0, 0, 0, 0, // 77
229 0, 0, 0, 0, // 78
230 0, 0, 0, 0, // 79
231 0, 0, 0, 0, // 80
232 0, 0, 0, 0, // 81
233 0, 0, 0, 0, // 82
234 0, 0, 0, 0, // 83
235 0, 0, 0, 0, // 84
236 0, 0, 0, 0, // 85
237 0, 0, 0, 0, // 86
238 0, 0, 0, 0, // 87
239 0, 0, 0, 0, // 88
240 0, 0, 0, 0, // 89
241 0, 0, 0, 0, // 90
242 0, 0, 0, 0, // 91
243 0, 0, 0, 0, // 92
244 0, 0, 0, 0, // 93
245 0, 0, 0, 0, // 94
246 0, 0, 0, 0, // 95
247 0, 0, 0, 0, // 96
248 0, 0, 0, 0, // 97
249 0, 0, 0, 0, // 98
250 0, 0, 0, 0, // 99
251 0, 0, 0, 0, // 100
252 0, 0, 0, 0, // 101
253 0, 0, 0, 0, // 102
254 0, 0, 0, 0, // 103
255 };