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root/freemol/trunk/src/mengine/src/datastat.c
Revision: 58
Committed: Mon Dec 1 06:44:59 2008 UTC (13 years, 8 months ago) by wdelano
File size: 15267 byte(s)
Log Message: 
code merge 20081130
Line User Rev File contents
1 tjod 3 #define EXTERN extern
2     #include "pcwin.h"
3     #include "pcmod.h"
4     #include "pdb.h"
5    
6     char *atomname[] = {
7     "C","H", "N", "O", "F","Cl","Br","I", "S","Si",
8     "P","B","Ge","Sn","Pb","Se","Te","H2","Al","Mg",
9     "Li","NA","X","XX","99"};
10    
11     char *atomno[] = {"6","1","7","8","9","17","35",
12     "53","16","14","15","5","32","50","82","34","52","3","12","13",
13     "11","19","99","99","99"};
14    
15     int atomtype[] = {
16     1, 5, 8, 6,11,12,13,14,15,19,
17     25,26,31,32,33,34,35,36,44,80,
18     80,80,99,99,99};
19    
20     float atmrad[104]={
21     1.90,1.94,1.94,1.94,1.50,1.74,1.74,1.82,1.82,1.82,
22     1.65,2.03,2.18,2.32,2.11,2.11,2.11,2.11,2.25,1.20,
23     1.20,1.90,1.35,0.90,2.05,1.98,1.98,0.90,1.94,1.94,
24     2.40,2.55,2.70,2.25,2.40,1.50,1.82,2.11,2.25,1.94,
25     1.82,2.20,1.98,1.90,1.50,1.74,2.05,1.94,1.94,1.94,
26     1.94,1.94,1.74,2.32,1.82,1.75,1.75,0.00,0.00,2.30,
27     0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,
28     0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,
29     0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,
30     0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,
31     0.01,0.01,0.01,0.01
32     };
33    
34    
35 wdelano 58 #define NDEF 0.001F
36 tjod 3 struct ElementType {
37     char symbol[3];
38     int atomnum;
39     float weight, covradius, vdwradius;
40     int s,p,d,f, type;
41     } Elements[] = {
42     "H" , 1, 1.0079F, 0.3F, 1.50F, 1,0,0,0, 5,
43     "He", 2, 4.0026F, NDEF, 1.53F, 2,0,0,0, 0,
44     "Li", 3, 6.941F, 1.51F, 2.00F, 1,0,0,0, 301,
45     "Be", 4, 9.0121F, 1.11F, 2.00F, 2,0,0,0, 302,
46     "B" , 5, 10.810F, 0.88F, 1.98F, 2,1,0,0, 26,
47     "C" , 6, 12.011F, 0.77F, 1.94F, 2,2,0,0, 1,
48     "N" , 7, 14.0006F, 0.70F, 1.82F, 2,3,0,0, 8,
49     "O" , 8, 15.9994F, 0.66F, 1.74F, 2,4,0,0, 6,
50     "F" , 9, 18.998F, 0.64F, 1.71F, 2,5,0,0, 11,
51     "Ne", 10, 20.179F, NDEF, 1.60F, 2,6,0,0, 0,
52     "Na", 11, 22.989F, 1.85F, 1.86F, 1,0,0,0, 303,
53     "Mg", 12, 24.305F, 1.60F, 2.20F, 2,0,0,0, 304,
54     "Al", 13, 26.981F, 1.43F, 1.60F, 2,1,0,0, 44,
55     "Si", 14, 28.085F, 1.17F, 2.25F, 2,2,0,0, 19,
56     "P" , 15, 30.974F, 1.10F, 2.20F, 2,3,0,0, 25,
57     "S" , 16, 32.060F, 1.04F, 2.15F, 2,4,0,0, 15,
58     "Cl", 17, 35.453F, 0.99F, 2.07F, 2,5,0,0, 12,
59     "Ar", 18, 39.948F, NDEF, 1.99F, 2,6,0,0, 0,
60     "K" , 19, 39.098F, 2.30F, 2.31F, 1,0,0,0, 305,
61     "Ca", 20, 40.080F, 2.00F, 2.81F, 2,0,0,0, 306,
62     "Sc", 21, 44.956F, 1.60F, 2.20F, 2,6,1,0, 307,
63     "Ti", 22, 47.900F, 1.46F, 2.20F, 2,6,2,0, 308,
64     "V" , 23, 50.941F, 1.355F, 2.20F, 2,6,3,0, 309,
65     "Cr", 24, 51.996F, 1.28F, 2.20F, 1,6,5,0, 310,
66     "Mn", 25, 54.938F, 1.253F, 2.20F, 2,6,5,0, 311,
67     "Fe", 26, 55.84F, 1.222F, 2.20F, 2,6,6,0, 312,
68     "Co", 27, 58.93F, 1.26F, 2.20F, 2,6,7,0, 313,
69     "Ni", 28, 58.7F , 1.28F, 2.20F, 2,6,7,0, 314,
70     "Cu", 29, 63.54F, 1.13F, 2.20F, 2,6,7,0, 315,
71     "Zn", 30, 65.38F , 1.309F, 2.20F, 2,6,7,0, 316,
72     "Ga", 31, 69.72F , 1.26F, 2.20F, 2,6,7,0, 317,
73     "Ge", 32, 72.5F , 1.22F, 2.44F, 2,6,7,0, 318,
74     "As", 33, 74.92F , 1.21F, 2.40F, 2,6,7,0, 319,
75     "Se", 34, 78.9F , 1.17F, 2.29F, 2,6,7,0, 34,
76     "Br", 35, 79.90F , 1.14F, 2.22F, 2,6,7,0, 13,
77     "Kr", 36, 83.8F , NDEF, 2.15F, 2,6,7,0, 0,
78     "Rb", 37, 85.46F , 2.44F, 2.44F, 2,6,7,0, 320,
79     "Sr", 38, 87.62F , 2.15F, 3.00F, 2,6,7,0, 321,
80     "Y" , 39, 88.9F , 1.85F, 1.85F, 2,6,7,0, 322,
81     "Zr", 40, 91.22F , 1.50F, 1.60F, 2,6,7,0, 323,
82     "Nb", 41, 92.90F , 1.455F, 2.20F, 2,6,7,0, 324,
83     "Mo", 42, 95.9F , 1.41F, 2.20F, 2,6,7,0, 325,
84     "Tc", 43, 98.90F , 1.22F, 2.20F, 2,6,7,0, 326,
85     "Ru", 44, 101.0F , 1.32F, 2.20F, 2,6,7,0, 327,
86     "Rh", 45, 102.9F , 1.355F, 2.20F, 2,6,7,0, 328,
87     "Pd", 46, 106.4F , 1.400F, 2.20F, 2,6,7,0, 329,
88     "Ag", 47, 107.87F , 1.330F, 2.20F, 2,6,7,0, 330,
89     "Cd", 48, 112.4F , 1.51F, 2.20F, 2,6,7,0, 331,
90     "In", 49, 114.82F , 1.45F, 2.20F, 2,6,7,0, 332,
91     "Sn", 50, 118.6F , 1.40F, 2.59F, 2,6,7,0, 32,
92     "Sb", 51, 121.7F , 1.41F, 2.20F, 2,6,7,0, 334,
93     "Te", 52, 127.6F , 1.37F, 2.44F, 2,6,7,0, 35,
94     "I" , 53, 126.90F , 1.33F, 2.15F, 2,6,7,0, 14,
95     "Xe", 54, 131.30F , NDEF, 2.28F, 2,6,7,0, 0,
96     "Cs", 55, 132.90F , 2.62F, 2.62F, 2,6,7,0, 336,
97     "Ba", 56, 137.3F , 2.15F, 3.07F, 2,6,7,0, 337,
98     "La", 57, 138.90F , 1.85F, 2.78F, 2,6,7,0, 338,
99     "Ce", 58, 140.12F , 1.85F, 2.78F, 2,6,7,0, 339,
100     "Pr", 59, 140.91F , 1.85F, 2.78F, 2,6,7,0, 340,
101     "Nd", 60, 144.24F , 1.85F, 2.78F, 2,6,7,0, 341,
102     "Pm", 61, 147.00F , 1.85F, 2.78F, 2,6,7,0, 342,
103     "Sm", 62, 150.35F , 1.85F, 2.78F, 2,6,7,0, 343,
104     "Eu", 63, 151.36F , 1.85F, 2.78F, 2,6,7,0, 344,
105     "Gd", 64, 157.25F , 1.85F, 2.78F, 2,6,7,0, 345,
106     "Tb", 65, 158.92F , 1.85F, 2.78F, 2,6,7,0, 346,
107     "Dy", 66, 162.50F , 1.85F, 2.78F, 2,6,7,0, 347,
108     "Ho", 67, 164.93F , 1.85F, 2.78F, 2,6,7,0, 348,
109     "Er", 68, 167.26F , 1.85F, 2.78F, 2,6,7,0, 349,
110     "Tm", 69, 168.93F , 1.85F, 2.78F, 2,6,7,0, 350,
111     "Yb", 70, 173.04F , 1.85F, 2.78F, 2,6,7,0, 351,
112     "Lu", 71, 174.97F , 1.85F, 2.78F, 2,6,7,0, 352,
113     "Hf", 72, 178.4F , 1.60F, 3.00F , 2,6,7,0, 353,
114     "Ta", 73, 180.95F , 1.455F, 3.00F, 2,6,7,0, 354,
115     "W" , 74, 183.8F , 1.40F, 3.00F, 2,6,7,0, 355,
116     "Re", 75, 186.2F , 1.355F, 3.00F, 2,6,7,0, 356,
117     "Os", 76, 190.2F , 1.355F, 3.00F, 2,6,7,0, 357,
118     "Ir", 77, 192.2F , 1.220F, 3.00F, 2,6,7,0, 358,
119     "Pt", 78, 195.0F , 1.40F, 3.00F, 2,6,7,0, 359,
120     "Au", 79, 196.97F , 1.250F, 3.00F, 2,6,7,0, 360,
121     "Hg", 80, 200.5F , 1.51F, 3.00F, 2,6,7,0, 361,
122     "Tl", 81, 204.3F , 1.70F, 3.00F, 2,6,7,0, 362,
123     "Pb", 82, 207.2F , 1.50F, 2.74F, 2,6,7,0, 33,
124     "Bi", 83, 208.98F , 1.51F, 3.00F, 2,6,7,0, 363,
125     "Po", 84, 210.00F , 1.47F, 3.00F, 2,6,7,0, 364,
126     "At", 85, 210.00F , 1.44F, 3.00F, 2,6,7,0, 365,
127     "Rn", 86, 222.0F , NDEF, 3.00F, 2,6,7,0, 366,
128     "Fr", 87, 223.0F , NDEF, 3.00F, 2,6,7,0, 367,
129     "Ra", 88, 226.0F , NDEF, 3.00F, 2,6,7,0, 368,
130     "Ac", 89, 227.0F , NDEF, 3.00F, 2,6,7,0, 369,
131     "Th", 90, 232.04F , NDEF, 3.00F, 2,6,7,0, 370,
132     "Pa", 91, 231.0F , NDEF, 3.00F, 2,6,7,0, 371,
133     "U", 92, 238.03F , NDEF, 3.00F, 2,6,7,0, 372,
134     "Np", 93, 237.0F , NDEF, 3.00F, 2,6,7,0, 373,
135     "Pu", 94, 242.0F , NDEF, 3.00F, 2,6,7,0, 374,
136     "Am", 95, 243.0F , NDEF, 3.00F, 2,6,7,0, 375,
137     "Cm", 96, 247.0F , NDEF, 3.00F, 2,6,7,0, 376,
138     "Bk", 97, 249.0F , NDEF, 3.00F, 2,6,7,0, 377,
139     "Cf", 98, 251.0F , NDEF, 3.00F, 2,6,7,0, 378,
140     "Es", 99, 254.0F , NDEF, 3.00F, 2,6,7,0, 379,
141     "Fm", 100, 253.0F , NDEF, 3.00F, 2,6,7,0, 380,
142     "Md", 101, 256.0F , NDEF, 3.00F, 2,6,7,0, 381,
143     "No", 102, 253.0F , NDEF, 3.00F, 2,6,7,0, 382,
144     "Lw", 103, 257.0F , NDEF, 3.00F, 2,6,7,0, 383
145     } ;
146     // current number is 200
147     int mm3_mmx[] = {
148     1, 2, 3, 4, 5, 6, 7, 8, 9,10,
149     11,12,13,14,15,16,17,18,19,20,
150     21,22,23,24,25,26,27,28,29,30,
151     31,32,33,34,35,36,37, 2,41, 9,
152     6,15,37,21,10,41,66,24, 6,40,
153     99,99,99,99,99,56,57, 7,99,47,
154     99,99,99,99,99,99, 3, 4,42,46,
155     4,37,28,38, 6, 7, 7, 7, 7, 7,
156     7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
157     7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
158     7, 7, 7,15,15, 4,37,37,37,41,
159     41,99,40,40, 7, 7, 7, 7, 7, 7,
160     7,99,99, 5,306,321,337,338,339,340,
161     341,340,343,344,345,346,347,348,349,350,
162     351,352,37,37, 6, 8,99, 6, 6, 8,
163     9,99,25,154,155,156,157,158,159,160,
164     0,0,0,0,0,0,0,0,0,0 };
165     // current number is 100
166     int mmff_mmx[] = {
167     1, 2, 3, 4, 5, 6, 7, 8,37, 9,
168     11,12,13,14,15,16,17,18,19,56,
169     21,22,23,24,47,25,23,23,28,57,
170     21,66,28,41,64,24, 2,37,37, 8,
171     3,10, 9,15,41,37, 7,66,46,21,
172     46,21,46,41,37,41, 2,41, 6, 4,
173     68, 9, 2, 2,37,37,41,41,41, 6,
174     21,15,15,15,25, 8,12, 1, 8, 2,
175     41,41,300,300,300,300,300,300,300,300,300,
176     300,300,300,300,300,300,300,300,300,300 };
177    
178     // current number is 43
179     int amber_mmx[] = {
180     1, 3, 2, 2, 2, 2, 2, 2, 2, 2,
181     2, 2, 2, 9, 8,37,37,37,37, 8,
182     6, 6, 6, 7,66,15,15,25,23,21,
183     21,21, 5, 5, 5, 5, 5, 5, 5, 5,
184     6,21,20} ;
185    
186     // current number is 43
187     int opls_mmx[] = {
188     1, 1, 1, 1, 3, 2, 2, 2, 2, 2,
189     2, 2, 2, 2, 2, 2, 2, 2, 2, 2,
190     1, 2, 2, 4, 4, 4, 4,22, 5, 5,
191     5, 5, 5, 5, 5,21,21,23,23,24,
192     21, 5, 5, 6, 6, 6, 6, 6, 7,66,
193     6,42, 8, 9, 9,41,37, 9,37,37,
194     37,11,12,13,14,25,47,15,15,301,
195     303,305,300,300,304,306,300,300,11,12,
196     13,14};
197     // mapmmx types to other atom types
198     struct {
199     int mm3, mmff, amber, opls;
200     } AtomTypes[] = {
201     1, 1, 1, 1, // Csp3
202     2, 2, 2, 2, // Csp3
203     3, 3, 3, 3, // Csp3
204     4, 4, 4, 4, // Csp3
205     5, 5, 5, 5, // H
206     6, 6, 6, 6, // Osp3
207     7, 7, 7, 7, // Osp3
208     8, 8, 8, 8, // Nsp3
209     9, 9, 9, 9, // Nsp3
210     10,10,10,10, // Nsp3
211     11,11,11,11, // F
212     12,12,12,12, // Cl
213     13,13,13,13, // Br
214     14,14,14,14, // I
215     15,15,15,15, // S
216     16,16,16,16, // S+
217     17,17,17,17, // S+
218     18,18,18,18, // S+
219     19,19,19,19, // Si
220     0, 0, 0, 0, // Lone Pair
221     21,21,21,21, // HO
222     22,22, 0,21, // cyclopropane
223     23,23, 0,21, // H Amine
224     24,24, 0,21, // H COOH
225     25,26,25,25, // P3
226     26, 0,26,26, // Bsp2
227     27, 0,27,27, // Bsp3
228     28,28,27,27, // H Amide
229     29, 0,29,29, // C.
230     30, 0,30,30, // C+
231     31, 0,31,31, // Ge
232     32, 0,32,32, // Sn
233     33, 0,33,33, // Pb
234     34, 0,39,39, // Se
235     35, 0,35,35, // Te
236     36, 0,36,36, // D
237     37,38, 0, 0, // N imine
238     74,16, 0, 0, // S=
239     0, 0, 0, 0, // Se=
240     50,37,40,40, // C aromatic type 40
241     39,34,41,41, // N+
242     47,32,42,42, // O-
243     0, 0, 0, 0, // TS B
244     0, 0,44,44, // Al
245     0, 0, 0, 0, // TS H
246     70,49,46,46, // O+
247     60,25,47,47, // P5
248     0, 0,48,48, // C-
249     0, 0, 0, 0, // C*
250     0, 0, 0, 0, // C# 50
251     0, 0, 0, 0, // C$
252     0, 0, 0, 0, // C%
253     0, 0, 0, 0, // O#
254     0, 0, 0, 0, // I%
255     0, 0, 0, 0, // N#
256     56,20, 0, 0, // cyclobutane
257     57,30, 0, 0, // cyclobutene
258     0, 0,58,58, // Al sp3
259     0, 0, 0, 0, // empty
260     200, 0, 0, 0, // Dummy // 60
261     0, 0, 0, 0, // 61
262     0, 0, 0, 0, // 62
263     0, 0, 0, 0, // 63
264     0, 0, 0, 0, // 64
265     0, 0, 0, 0, // 65
266     0, 0, 0, 0, // 66
267     0, 0, 0, 0, // 67
268     0, 0, 0, 0, // 68
269     0, 0, 0, 0, // 69
270     0, 0, 0, 0, // 70
271     0, 0, 0, 0, // 71
272     0, 0, 0, 0, // 72
273     0, 0, 0, 0, // 73
274     0, 0, 0, 0, // 74
275     0, 0, 0, 0, // 75
276     0, 0, 0, 0, // 76
277     0, 0, 0, 0, // 77
278     0, 0, 0, 0, // 78
279     0, 0, 0, 0, // 79
280     0, 0, 0, 0, // 80
281     0, 0, 0, 0, // 81
282     0, 0, 0, 0, // 82
283     0, 0, 0, 0, // 83
284     0, 0, 0, 0, // 84
285     0, 0, 0, 0, // 85
286     0, 0, 0, 0, // 86
287     0, 0, 0, 0, // 87
288     0, 0, 0, 0, // 88
289     0, 0, 0, 0, // 89
290     0, 0, 0, 0, // 90
291     0, 0, 0, 0, // 91
292     0, 0, 0, 0, // 92
293     0, 0, 0, 0, // 93
294     0, 0, 0, 0, // 94
295     0, 0, 0, 0, // 95
296     0, 0, 0, 0, // 96
297     0, 0, 0, 0, // 97
298     0, 0, 0, 0, // 98
299     0, 0, 0, 0, // 99
300     0, 0, 0, 0, // 100
301     0, 0, 0, 0, // 101
302     0, 0, 0, 0, // 102
303     0, 0, 0, 0, // 103
304     };