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root/freemol/branches/sync4pymol12/src/mengine/src/datastat.c
Revision: 99
Committed: Mon Jan 19 04:31:29 2009 UTC (11 years ago) by wdelano
File size: 13345 byte(s)
Log Message:
synchronized with trunk, less openmp lib/include
Line User Rev File contents
1 tjod 3 #define EXTERN extern
2     #include "pcwin.h"
3     #include "pcmod.h"
4    
5 wdelano 58 #define NDEF 0.001F
6 tjod 3 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 wdelano 99 2, 2, 0, 0, // 61
213     4, 4, 0, 0, // 62
214     3, 3, 0, 0, // 63
215 tjod 3 0, 0, 0, 0, // 64
216     0, 0, 0, 0, // 65
217 wdelano 99 7,32, 0, 0, // 66
218     25,26, 0, 0, // 67
219 tjod 3 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     };