ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/freemol/trunk/smi23d/src/mengine/datastat.c
Revision: 3
Committed: Mon Jun 9 21:38:26 2008 UTC (11 years, 5 months ago) by tjod
File size: 29467 byte(s)
Log Message:
test

Line File contents
1 #define EXTERN extern
2 #include "pcwin.h"
3 #include "pcmod.h"
4 #include "pdb.h"
5
6 int ncol[] = {
7 7, 7, 7, 7, 2, 3, 1, 4, 6, 7,
8 7, 7, 7, 7,10, 5, 2, 7, 7, 7,
9 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
10 7, 7, 7, 4, 8, 7, 7, 7, 7, 7,
11 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
12 7, 7, 9, 7, 7, 7, 7, 7, 7, 7,
13 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
14 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
15 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
16 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
17 7, 7, 7 };
18
19 int defaultcolors[] = {
20 7, 7, 7, 7, 2, 3, 1, 4, 6, 7,
21 7, 7, 7, 7,10, 5, 2, 7, 7, 7,
22 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
23 7, 7, 7, 4, 8, 7, 7, 7, 7, 7,
24 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
25 7, 7, 9, 7, 7, 7, 7, 7, 7, 7,
26 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
27 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
28 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
29 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
30 7, 7, 7 };
31
32
33 char *mopname[] = {
34 "C","C","C","C","H","O","O","N","N","N",
35 "F","Cl","Br","I","S","S","S","S","Si",":",
36 "H","C","H","H","P","B","B","H","C","C",
37 "Ge","Sn","Pb","Se","Te","H2","N","S","Se","C",
38 "N","O","B","Al","H","O","P","C","C","C",
39 "C","C","O","I","N","C","C","Al","Z1","Z2",
40 "C", "C", "C", "O", "N", "O", "P", "X", "X","H",
41 "C","N","F","Cl","Br","I","X","X","X","M"};
42
43 char *atomname[] = {
44 "C","H", "N", "O", "F","Cl","Br","I", "S","Si",
45 "P","B","Ge","Sn","Pb","Se","Te","H2","Al","Mg",
46 "Li","NA","X","XX","99"};
47
48 char *atomno[] = {"6","1","7","8","9","17","35",
49 "53","16","14","15","5","32","50","82","34","52","3","12","13",
50 "11","19","99","99","99"};
51
52 int atomtype[] = {
53 1, 5, 8, 6,11,12,13,14,15,19,
54 25,26,31,32,33,34,35,36,44,80,
55 80,80,99,99,99};
56
57 float atmrad[104]={
58 1.90,1.94,1.94,1.94,1.50,1.74,1.74,1.82,1.82,1.82,
59 1.65,2.03,2.18,2.32,2.11,2.11,2.11,2.11,2.25,1.20,
60 1.20,1.90,1.35,0.90,2.05,1.98,1.98,0.90,1.94,1.94,
61 2.40,2.55,2.70,2.25,2.40,1.50,1.82,2.11,2.25,1.94,
62 1.82,2.20,1.98,1.90,1.50,1.74,2.05,1.94,1.94,1.94,
63 1.94,1.94,1.74,2.32,1.82,1.75,1.75,0.00,0.00,2.30,
64 0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,
65 0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,
66 0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,
67 0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,0.01,
68 0.01,0.01,0.01,0.01
69 };
70
71 typedef struct Gastype {
72 int type;
73 float a,b,c,d;
74 } Gastype;
75
76 Gastype Gastchrg[] = {
77 1 , 7.98, 9.18, 1.80, 0.0,
78 2 , 8.79, 9.32, 1.51, 0.0,
79 3 , 8.79, 9.32, 1.51, 0.0,
80 4 ,10.39, 9.45, 0.73, 0.0,
81 5 , 7.17, 6.24, -.56, 0.0,
82 6 ,14.18,12.92, 1.39, 0.0,
83 7 ,17.07,13.79, 0.47, 0.0,
84 8 ,11.54,10.82, 1.36, 0.0,
85 9 ,12.87,11.15, 0.85, 0.0,
86 10 ,15.68,11.70, -.27, 0.0,
87 11 ,14.66,13.85, 2.31, 0.0,
88 12 ,11.00, 9.69, 1.35, 0.0,
89 13 ,10.08, 8.47, 1.16, 0.0,
90 14 , 9.90, 7.96, 0.96, 0.0,
91 15 ,10.14, 9.13, 1.38, 0.0,
92 16 ,10.14, 9.13, 1.38, 0.0,
93 17 ,10.14, 9.13, 1.38, 0.0,
94 18 ,10.14, 9.13, 1.38, 0.0,
95 19 , 0.00, 0.00, 0.00, 0.0,
96 20 , 0.00, 0.00, 0.00, 0.0,
97 21 , 7.17, 6.24, -.56, 0.0,
98 22 , 7.98, 9.18, 1.80, 0.0,
99 23 , 7.17, 6.24, -.56, 0.0,
100 24 , 7.17, 6.24, -.56, 0.0,
101 25 , 0.00, 0.00, 0.00, 0.0,
102 26 , 0.00, 0.00, 0.00, 0.0,
103 27 , 0.00, 0.00, 0.00, 0.0,
104 28 , 7.17, 6.24, -.56, 0.0,
105 29 , 7.98, 9.18, 1.80, 0.0,
106 30 , 7.98, 9.18, 1.80, 0.0,
107 31 , 0.00, 0.00, 0.00, 0.0,
108 32 , 0.00, 0.00, 0.00, 0.0,
109 33 , 0.00, 0.00, 0.00, 0.0,
110 34 , 0.00, 0.00, 0.00, 0.0,
111 35 , 0.00, 0.00, 0.00, 0.0,
112 36 , 7.17, 6.24, -.56, 0.0,
113 37 ,12.87,11.15, 0.85, 0.0,
114 38 ,10.14, 9.13, 1.38, 0.0,
115 39 , 0.00, 0.00, 0.00, 0.0,
116 40 , 8.79, 9.32, 1.51, 0.0,
117 41 ,11.54,10.82, 1.36, 0.0,
118 42 ,14.18,12.92, 1.39, 0.0,
119 43 , 0.00, 0.00, 0.00, 0.0,
120 44 , 0.00, 0.00, 0.00, 0.0,
121 45 , 0.00, 0.00, 0.00, 0.0,
122 46 , 0.00, 0.00, 0.00, 0.0,
123 47 , 0.00, 0.00, 0.00, 0.0,
124 48 ,14.18,12.92, 1.39, 0.0,
125 49 , 0.00, 0.00, 0.00, 0.0,
126 50 , 0.00, 0.00, 0.00, 0.0,
127 51 , 0.00, 0.00, 0.00, 0.0,
128 52 , 0.00, 0.00, 0.00, 0.0,
129 53 , 0.00, 0.00, 0.00, 0.0,
130 54 , 0.00, 0.00, 0.00, 0.0,
131 55 , 0.00, 0.00, 0.00, 0.0,
132 56 , 7.98, 9.18, 1.80, 0.0,
133 57 , 8.79, 9.32, 1.51, 0.0,
134 58 , 0.00, 0.00, 0.00, 0.0,
135 59 , 0.00, 0.00, 0.00, 0.0,
136 60 , 0.00, 0.00, 0.00, 0.0,
137 61 , 0.00, 0.00, 0.00, 0.0,
138 62 , 0.00, 0.00, 0.00, 0.0,
139 63 , 0.00, 0.00, 0.00, 0.0,
140 64 , 0.00, 0.00, 0.00, 0.0,
141 65 , 0.00, 0.00, 0.00, 0.0,
142 66 ,14.18,12.92, 1.39, 0.0,
143 67 , 0.00, 0.00, 0.00, 0.0,
144 68 , 0.00, 0.00, 0.00, 0.0,
145 69 , 0.00, 0.00, 0.00, 0.0,
146 70 , 0.00, 0.00, 0.00, 0.0,
147 71 , 0.00, 0.00, 0.00, 0.0,
148 72 , 0.00, 0.00, 0.00, 0.0,
149 73 , 0.00, 0.00, 0.00, 0.0,
150 74 , 0.00, 0.00, 0.00, 0.0,
151 75 , 0.00, 0.00, 0.00, 0.0,
152 76 , 0.00, 0.00, 0.00, 0.0,
153 77 , 0.00, 0.00, 0.00, 0.0,
154 78 , 0.00, 0.00, 0.00, 0.0,
155 79 , 0.00, 0.00, 0.00, 0.0,
156 80 , 0.00, 0.00, 0.00, 0.0,
157 81 , 0.00, 0.00, 0.00, 0.0,
158 82 , 0.00, 0.00, 0.00, 0.0,
159 83 , 0.00, 0.00, 0.00, 0.0,
160 84 , 0.00, 0.00, 0.00, 0.0,
161 85 , 0.00, 0.00, 0.00, 0.0,
162 86 , 0.00, 0.00, 0.00, 0.0,
163 87 , 0.00, 0.00, 0.00, 0.0,
164 88 , 0.00, 0.00, 0.00, 0.0,
165 89 , 0.00, 0.00, 0.00, 0.0,
166 90 , 0.00, 0.00, 0.00, 0.0,
167 91 , 0.00, 0.00, 0.00, 0.0,
168 92 , 0.00, 0.00, 0.00, 0.0,
169 93 , 0.00, 0.00, 0.00, 0.0,
170 94 , 0.00, 0.00, 0.00, 0.0,
171 95 , 0.00, 0.00, 0.00, 0.0,
172 96 , 0.00, 0.00, 0.00, 0.0,
173 97 , 0.00, 0.00, 0.00, 0.0,
174 98 , 0.00, 0.00, 0.00, 0.0,
175 99 , 0.00, 0.00, 0.00, 0.0,
176 100 , 0.00, 0.00, 0.00, 0.0,
177 101 , 0.00, 0.00, 0.00, 0.0,
178 102 , 0.00, 0.00, 0.00, 0.0,
179 103 , 0.00, 0.00, 0.00, 0.0 };
180
181 #define NDEF 0.001F
182
183 struct BioType {
184 char name_3[4], name_1[2];
185 int type, natom;
186 } BioGroups[] = {
187 "Ala","A", ALA, 17,
188 "Arg","R", ARG, 31,
189 "Asn","N", ASN, 23,
190 "Asp","D", ASP, 23,
191 "Asx","B", ASX, 23,
192 "Cys","C", CYSH, 20,
193 "SCys","x", CYS, 40,
194 "Gln","Q", GLN, 26,
195 "Glu","E", GLU, 26,
196 "Glx","Z", GLX, 26,
197 "Gly","G", GLY, 14,
198 "His","H", HIS, 25,
199 "Ile","I", ILE, 26,
200 "Leu","L", LEU, 26,
201 "Lys","K", LYS, 29,
202 "Met","M", MET, 26,
203 "Phe","F", PHE, 27,
204 "Pro","P", PRO, 21,
205 "Ser","S", SER, 20,
206 "Thr","T", THR, 23,
207 "Trp","W", TRP, 31,
208 "Tyr","Y", TYR, 29,
209 "Val","V", VAL, 23,
210 "Amp","A", AMP, 54,
211 "Cmp","C", CMP, 52,
212 "Gmp","G", GMP, 56,
213 "Tmp","T", TMP, 52,
214 "Ump","U", UMP, 52,
215 "Unk","X", UNK, 0,
216 "Ace","X", ACE, 3,
217 "For","X", FOR, 3,
218 "HOH","X", HOH, 3,
219 "DOD","X", DOD, 3,
220 "SO4","X", SO4, 5,
221 "PO4","X", PO4, 5 };
222
223 struct ElementType {
224 char symbol[3];
225 int atomnum;
226 float weight, covradius, vdwradius;
227 int s,p,d,f, type;
228 } Elements[] = {
229 "H" , 1, 1.0079F, 0.3F, 1.50F, 1,0,0,0, 5,
230 "He", 2, 4.0026F, NDEF, 1.53F, 2,0,0,0, 0,
231 "Li", 3, 6.941F, 1.51F, 2.00F, 1,0,0,0, 301,
232 "Be", 4, 9.0121F, 1.11F, 2.00F, 2,0,0,0, 302,
233 "B" , 5, 10.810F, 0.88F, 1.98F, 2,1,0,0, 26,
234 "C" , 6, 12.011F, 0.77F, 1.94F, 2,2,0,0, 1,
235 "N" , 7, 14.0006F, 0.70F, 1.82F, 2,3,0,0, 8,
236 "O" , 8, 15.9994F, 0.66F, 1.74F, 2,4,0,0, 6,
237 "F" , 9, 18.998F, 0.64F, 1.71F, 2,5,0,0, 11,
238 "Ne", 10, 20.179F, NDEF, 1.60F, 2,6,0,0, 0,
239 "Na", 11, 22.989F, 1.85F, 1.86F, 1,0,0,0, 303,
240 "Mg", 12, 24.305F, 1.60F, 2.20F, 2,0,0,0, 304,
241 "Al", 13, 26.981F, 1.43F, 1.60F, 2,1,0,0, 44,
242 "Si", 14, 28.085F, 1.17F, 2.25F, 2,2,0,0, 19,
243 "P" , 15, 30.974F, 1.10F, 2.20F, 2,3,0,0, 25,
244 "S" , 16, 32.060F, 1.04F, 2.15F, 2,4,0,0, 15,
245 "Cl", 17, 35.453F, 0.99F, 2.07F, 2,5,0,0, 12,
246 "Ar", 18, 39.948F, NDEF, 1.99F, 2,6,0,0, 0,
247 "K" , 19, 39.098F, 2.30F, 2.31F, 1,0,0,0, 305,
248 "Ca", 20, 40.080F, 2.00F, 2.81F, 2,0,0,0, 306,
249 "Sc", 21, 44.956F, 1.60F, 2.20F, 2,6,1,0, 307,
250 "Ti", 22, 47.900F, 1.46F, 2.20F, 2,6,2,0, 308,
251 "V" , 23, 50.941F, 1.355F, 2.20F, 2,6,3,0, 309,
252 "Cr", 24, 51.996F, 1.28F, 2.20F, 1,6,5,0, 310,
253 "Mn", 25, 54.938F, 1.253F, 2.20F, 2,6,5,0, 311,
254 "Fe", 26, 55.84F, 1.222F, 2.20F, 2,6,6,0, 312,
255 "Co", 27, 58.93F, 1.26F, 2.20F, 2,6,7,0, 313,
256 "Ni", 28, 58.7F , 1.28F, 2.20F, 2,6,7,0, 314,
257 "Cu", 29, 63.54F, 1.13F, 2.20F, 2,6,7,0, 315,
258 "Zn", 30, 65.38F , 1.309F, 2.20F, 2,6,7,0, 316,
259 "Ga", 31, 69.72F , 1.26F, 2.20F, 2,6,7,0, 317,
260 "Ge", 32, 72.5F , 1.22F, 2.44F, 2,6,7,0, 318,
261 "As", 33, 74.92F , 1.21F, 2.40F, 2,6,7,0, 319,
262 "Se", 34, 78.9F , 1.17F, 2.29F, 2,6,7,0, 34,
263 "Br", 35, 79.90F , 1.14F, 2.22F, 2,6,7,0, 13,
264 "Kr", 36, 83.8F , NDEF, 2.15F, 2,6,7,0, 0,
265 "Rb", 37, 85.46F , 2.44F, 2.44F, 2,6,7,0, 320,
266 "Sr", 38, 87.62F , 2.15F, 3.00F, 2,6,7,0, 321,
267 "Y" , 39, 88.9F , 1.85F, 1.85F, 2,6,7,0, 322,
268 "Zr", 40, 91.22F , 1.50F, 1.60F, 2,6,7,0, 323,
269 "Nb", 41, 92.90F , 1.455F, 2.20F, 2,6,7,0, 324,
270 "Mo", 42, 95.9F , 1.41F, 2.20F, 2,6,7,0, 325,
271 "Tc", 43, 98.90F , 1.22F, 2.20F, 2,6,7,0, 326,
272 "Ru", 44, 101.0F , 1.32F, 2.20F, 2,6,7,0, 327,
273 "Rh", 45, 102.9F , 1.355F, 2.20F, 2,6,7,0, 328,
274 "Pd", 46, 106.4F , 1.400F, 2.20F, 2,6,7,0, 329,
275 "Ag", 47, 107.87F , 1.330F, 2.20F, 2,6,7,0, 330,
276 "Cd", 48, 112.4F , 1.51F, 2.20F, 2,6,7,0, 331,
277 "In", 49, 114.82F , 1.45F, 2.20F, 2,6,7,0, 332,
278 "Sn", 50, 118.6F , 1.40F, 2.59F, 2,6,7,0, 32,
279 "Sb", 51, 121.7F , 1.41F, 2.20F, 2,6,7,0, 334,
280 "Te", 52, 127.6F , 1.37F, 2.44F, 2,6,7,0, 35,
281 "I" , 53, 126.90F , 1.33F, 2.15F, 2,6,7,0, 14,
282 "Xe", 54, 131.30F , NDEF, 2.28F, 2,6,7,0, 0,
283 "Cs", 55, 132.90F , 2.62F, 2.62F, 2,6,7,0, 336,
284 "Ba", 56, 137.3F , 2.15F, 3.07F, 2,6,7,0, 337,
285 "La", 57, 138.90F , 1.85F, 2.78F, 2,6,7,0, 338,
286 "Ce", 58, 140.12F , 1.85F, 2.78F, 2,6,7,0, 339,
287 "Pr", 59, 140.91F , 1.85F, 2.78F, 2,6,7,0, 340,
288 "Nd", 60, 144.24F , 1.85F, 2.78F, 2,6,7,0, 341,
289 "Pm", 61, 147.00F , 1.85F, 2.78F, 2,6,7,0, 342,
290 "Sm", 62, 150.35F , 1.85F, 2.78F, 2,6,7,0, 343,
291 "Eu", 63, 151.36F , 1.85F, 2.78F, 2,6,7,0, 344,
292 "Gd", 64, 157.25F , 1.85F, 2.78F, 2,6,7,0, 345,
293 "Tb", 65, 158.92F , 1.85F, 2.78F, 2,6,7,0, 346,
294 "Dy", 66, 162.50F , 1.85F, 2.78F, 2,6,7,0, 347,
295 "Ho", 67, 164.93F , 1.85F, 2.78F, 2,6,7,0, 348,
296 "Er", 68, 167.26F , 1.85F, 2.78F, 2,6,7,0, 349,
297 "Tm", 69, 168.93F , 1.85F, 2.78F, 2,6,7,0, 350,
298 "Yb", 70, 173.04F , 1.85F, 2.78F, 2,6,7,0, 351,
299 "Lu", 71, 174.97F , 1.85F, 2.78F, 2,6,7,0, 352,
300 "Hf", 72, 178.4F , 1.60F, 3.00F , 2,6,7,0, 353,
301 "Ta", 73, 180.95F , 1.455F, 3.00F, 2,6,7,0, 354,
302 "W" , 74, 183.8F , 1.40F, 3.00F, 2,6,7,0, 355,
303 "Re", 75, 186.2F , 1.355F, 3.00F, 2,6,7,0, 356,
304 "Os", 76, 190.2F , 1.355F, 3.00F, 2,6,7,0, 357,
305 "Ir", 77, 192.2F , 1.220F, 3.00F, 2,6,7,0, 358,
306 "Pt", 78, 195.0F , 1.40F, 3.00F, 2,6,7,0, 359,
307 "Au", 79, 196.97F , 1.250F, 3.00F, 2,6,7,0, 360,
308 "Hg", 80, 200.5F , 1.51F, 3.00F, 2,6,7,0, 361,
309 "Tl", 81, 204.3F , 1.70F, 3.00F, 2,6,7,0, 362,
310 "Pb", 82, 207.2F , 1.50F, 2.74F, 2,6,7,0, 33,
311 "Bi", 83, 208.98F , 1.51F, 3.00F, 2,6,7,0, 363,
312 "Po", 84, 210.00F , 1.47F, 3.00F, 2,6,7,0, 364,
313 "At", 85, 210.00F , 1.44F, 3.00F, 2,6,7,0, 365,
314 "Rn", 86, 222.0F , NDEF, 3.00F, 2,6,7,0, 366,
315 "Fr", 87, 223.0F , NDEF, 3.00F, 2,6,7,0, 367,
316 "Ra", 88, 226.0F , NDEF, 3.00F, 2,6,7,0, 368,
317 "Ac", 89, 227.0F , NDEF, 3.00F, 2,6,7,0, 369,
318 "Th", 90, 232.04F , NDEF, 3.00F, 2,6,7,0, 370,
319 "Pa", 91, 231.0F , NDEF, 3.00F, 2,6,7,0, 371,
320 "U", 92, 238.03F , NDEF, 3.00F, 2,6,7,0, 372,
321 "Np", 93, 237.0F , NDEF, 3.00F, 2,6,7,0, 373,
322 "Pu", 94, 242.0F , NDEF, 3.00F, 2,6,7,0, 374,
323 "Am", 95, 243.0F , NDEF, 3.00F, 2,6,7,0, 375,
324 "Cm", 96, 247.0F , NDEF, 3.00F, 2,6,7,0, 376,
325 "Bk", 97, 249.0F , NDEF, 3.00F, 2,6,7,0, 377,
326 "Cf", 98, 251.0F , NDEF, 3.00F, 2,6,7,0, 378,
327 "Es", 99, 254.0F , NDEF, 3.00F, 2,6,7,0, 379,
328 "Fm", 100, 253.0F , NDEF, 3.00F, 2,6,7,0, 380,
329 "Md", 101, 256.0F , NDEF, 3.00F, 2,6,7,0, 381,
330 "No", 102, 253.0F , NDEF, 3.00F, 2,6,7,0, 382,
331 "Lw", 103, 257.0F , NDEF, 3.00F, 2,6,7,0, 383
332 } ;
333 // current number is 200
334 int mm3_mmx[] = {
335 1, 2, 3, 4, 5, 6, 7, 8, 9,10,
336 11,12,13,14,15,16,17,18,19,20,
337 21,22,23,24,25,26,27,28,29,30,
338 31,32,33,34,35,36,37, 2,41, 9,
339 6,15,37,21,10,41,66,24, 6,40,
340 99,99,99,99,99,56,57, 7,99,47,
341 99,99,99,99,99,99, 3, 4,42,46,
342 4,37,28,38, 6, 7, 7, 7, 7, 7,
343 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
344 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
345 7, 7, 7,15,15, 4,37,37,37,41,
346 41,99,40,40, 7, 7, 7, 7, 7, 7,
347 7,99,99, 5,306,321,337,338,339,340,
348 341,340,343,344,345,346,347,348,349,350,
349 351,352,37,37, 6, 8,99, 6, 6, 8,
350 9,99,25,154,155,156,157,158,159,160,
351 0,0,0,0,0,0,0,0,0,0 };
352 // current number is 100
353 int mmff_mmx[] = {
354 1, 2, 3, 4, 5, 6, 7, 8,37, 9,
355 11,12,13,14,15,16,17,18,19,56,
356 21,22,23,24,47,25,23,23,28,57,
357 21,66,28,41,64,24, 2,37,37, 8,
358 3,10, 9,15,41,37, 7,66,46,21,
359 46,21,46,41,37,41, 2,41, 6, 4,
360 68, 9, 2, 2,37,37,41,41,41, 6,
361 21,15,15,15,25, 8,12, 1, 8, 2,
362 41,41,300,300,300,300,300,300,300,300,300,
363 300,300,300,300,300,300,300,300,300,300 };
364
365 // current number is 43
366 int amber_mmx[] = {
367 1, 3, 2, 2, 2, 2, 2, 2, 2, 2,
368 2, 2, 2, 9, 8,37,37,37,37, 8,
369 6, 6, 6, 7,66,15,15,25,23,21,
370 21,21, 5, 5, 5, 5, 5, 5, 5, 5,
371 6,21,20} ;
372
373 // current number is 43
374 int opls_mmx[] = {
375 1, 1, 1, 1, 3, 2, 2, 2, 2, 2,
376 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,
377 1, 2, 2, 4, 4, 4, 4,22, 5, 5,
378 5, 5, 5, 5, 5,21,21,23,23,24,
379 21, 5, 5, 6, 6, 6, 6, 6, 7,66,
380 6,42, 8, 9, 9,41,37, 9,37,37,
381 37,11,12,13,14,25,47,15,15,301,
382 303,305,300,300,304,306,300,300,11,12,
383 13,14};
384 // mapmmx types to other atom types
385 struct {
386 int mm3, mmff, amber, opls;
387 } AtomTypes[] = {
388 1, 1, 1, 1, // Csp3
389 2, 2, 2, 2, // Csp3
390 3, 3, 3, 3, // Csp3
391 4, 4, 4, 4, // Csp3
392 5, 5, 5, 5, // H
393 6, 6, 6, 6, // Osp3
394 7, 7, 7, 7, // Osp3
395 8, 8, 8, 8, // Nsp3
396 9, 9, 9, 9, // Nsp3
397 10,10,10,10, // Nsp3
398 11,11,11,11, // F
399 12,12,12,12, // Cl
400 13,13,13,13, // Br
401 14,14,14,14, // I
402 15,15,15,15, // S
403 16,16,16,16, // S+
404 17,17,17,17, // S+
405 18,18,18,18, // S+
406 19,19,19,19, // Si
407 0, 0, 0, 0, // Lone Pair
408 21,21,21,21, // HO
409 22,22, 0,21, // cyclopropane
410 23,23, 0,21, // H Amine
411 24,24, 0,21, // H COOH
412 25,26,25,25, // P3
413 26, 0,26,26, // Bsp2
414 27, 0,27,27, // Bsp3
415 28,28,27,27, // H Amide
416 29, 0,29,29, // C.
417 30, 0,30,30, // C+
418 31, 0,31,31, // Ge
419 32, 0,32,32, // Sn
420 33, 0,33,33, // Pb
421 34, 0,39,39, // Se
422 35, 0,35,35, // Te
423 36, 0,36,36, // D
424 37,38, 0, 0, // N imine
425 74,16, 0, 0, // S=
426 0, 0, 0, 0, // Se=
427 50,37,40,40, // C aromatic type 40
428 39,34,41,41, // N+
429 47,32,42,42, // O-
430 0, 0, 0, 0, // TS B
431 0, 0,44,44, // Al
432 0, 0, 0, 0, // TS H
433 70,49,46,46, // O+
434 60,25,47,47, // P5
435 0, 0,48,48, // C-
436 0, 0, 0, 0, // C*
437 0, 0, 0, 0, // C# 50
438 0, 0, 0, 0, // C$
439 0, 0, 0, 0, // C%
440 0, 0, 0, 0, // O#
441 0, 0, 0, 0, // I%
442 0, 0, 0, 0, // N#
443 56,20, 0, 0, // cyclobutane
444 57,30, 0, 0, // cyclobutene
445 0, 0,58,58, // Al sp3
446 0, 0, 0, 0, // empty
447 200, 0, 0, 0, // Dummy // 60
448 0, 0, 0, 0, // 61
449 0, 0, 0, 0, // 62
450 0, 0, 0, 0, // 63
451 0, 0, 0, 0, // 64
452 0, 0, 0, 0, // 65
453 0, 0, 0, 0, // 66
454 0, 0, 0, 0, // 67
455 0, 0, 0, 0, // 68
456 0, 0, 0, 0, // 69
457 0, 0, 0, 0, // 70
458 0, 0, 0, 0, // 71
459 0, 0, 0, 0, // 72
460 0, 0, 0, 0, // 73
461 0, 0, 0, 0, // 74
462 0, 0, 0, 0, // 75
463 0, 0, 0, 0, // 76
464 0, 0, 0, 0, // 77
465 0, 0, 0, 0, // 78
466 0, 0, 0, 0, // 79
467 0, 0, 0, 0, // 80
468 0, 0, 0, 0, // 81
469 0, 0, 0, 0, // 82
470 0, 0, 0, 0, // 83
471 0, 0, 0, 0, // 84
472 0, 0, 0, 0, // 85
473 0, 0, 0, 0, // 86
474 0, 0, 0, 0, // 87
475 0, 0, 0, 0, // 88
476 0, 0, 0, 0, // 89
477 0, 0, 0, 0, // 90
478 0, 0, 0, 0, // 91
479 0, 0, 0, 0, // 92
480 0, 0, 0, 0, // 93
481 0, 0, 0, 0, // 94
482 0, 0, 0, 0, // 95
483 0, 0, 0, 0, // 96
484 0, 0, 0, 0, // 97
485 0, 0, 0, 0, // 98
486 0, 0, 0, 0, // 99
487 0, 0, 0, 0, // 100
488 0, 0, 0, 0, // 101
489 0, 0, 0, 0, // 102
490 0, 0, 0, 0, // 103
491 };
492
493
494 struct POV_Ray_Col {
495 char color[25];
496 float r, g, b;
497 } Colors[] = {
498 "Aquamarine" , 0.439216 , 0.858824 , 0.576471 , //0
499 "BakersChoc" , 0.360000 , 0.200000 , 0.090000 ,
500 "Black" , 0.000000 , 0.000000 , 0.000000 ,
501 "Blue" , 0.000000 , 0.000000 , 1.000000 ,
502 "BlueViolet" , 0.623520 , 0.372549 , 0.623529 ,
503 "Brass" , 0.710000 , 0.650000 , 0.260000 ,
504 "BrightGold" , 0.850000 , 0.850000 , 0.100000 ,
505 "Bronze" , 0.550000 , 0.470000 , 0.140000 ,
506 "Bronze2" , 0.650000 , 0.490000 , 0.240000 ,
507 "Brown" , 0.647059 , 0.164706 , 0.164706 ,
508 "CadetBlue" , 0.372549 , 0.623529 , 0.623529 , //10
509 "Clear" , 1.000000 , 1.000000 , 1.000000 ,
510 "CoolCopper" , 0.850000 , 0.530000 , 0.100000 ,
511 "Copper" , 0.720000 , 0.450000 , 0.200000 ,
512 "Coral" , 1.000000 , 0.498039 , 0.000000 ,
513 "CornflowerBlue", 0.258824 , 0.258824 , 0.435294 ,
514 "Cyan" , 0.000000 , 1.000000 , 1.000000 ,
515 "DarkBrown" , 0.360000 , 0.250000 , 0.200000 ,
516 "DarkGreen" , 0.184314 , 0.309804 , 0.184314 ,
517 "DarkOliveGreen", 0.309804 , 0.309804 , 0.184314 ,
518 "DarkOrchid" , 0.600000 , 0.196078 , 0.800000 , //20
519 "DarkPurple" , 0.530000 , 0.120000 , 0.470000 ,
520 "DarkSlateBlue" , 0.119608 , 0.137255 , 0.556863 ,
521 "DarkSlateGray" , 0.184314 , 0.309804 , 0.309804 ,
522 "DarkSlateGrey" , 0.184314 , 0.309804 , 0.309804 ,
523 "DarkTan" , 0.590000 , 0.410000 , 0.310000 ,
524 "DarkTurquoise" , 0.439216 , 0.576471 , 0.858824 ,
525 "DarkWood" , 0.520000 , 0.370000 , 0.260000 ,
526 "DimGray" , 0.329412 , 0.329412 , 0.329412 ,
527 "DimGrey" , 0.329412 , 0.329412 , 0.329412 ,
528 "DkGreenCopper" , 0.290000 , 0.460000 , 0.430000 , //30
529 "DustyRose" , 0.520000 , 0.390000 , 0.390000 ,
530 "Feldspar" , 0.820000 , 0.570000 , 0.460000 ,
531 "Firebrick" , 0.556863 , 0.137255 , 0.137255 ,
532 "Flesh" , 0.960000 , 0.800000 , 0.690000 ,
533 "ForestGreen" , 0.137255 , 0.556863 , 0.137255 ,
534 "Gold" , 0.800000 , 0.498039 , 0.196078 ,
535 "Goldenrod" , 0.858824 , 0.858824 , 0.439216 ,
536 "Gray" , 0.752941 , 0.752941 , 0.752941 ,
537 "Gray05 " , 0.050000 , 0.050000 , 0.050000 ,
538 "Gray10 " , 0.100000 , 0.100000 , 0.100000 , //40
539 "Gray15 " , 0.150000 , 0.150000 , 0.150000 ,
540 "Gray20 " , 0.200000 , 0.200000 , 0.200000 ,
541 "Gray25 " , 0.250000 , 0.250000 , 0.250000 ,
542 "Gray30 " , 0.300000 , 0.300000 , 0.300000 ,
543 "Gray35 " , 0.350000 , 0.350000 , 0.350000 ,
544 "Gray40 " , 0.400000 , 0.400000 , 0.400000 ,
545 "Gray45 " , 0.450000 , 0.450000 , 0.450000 ,
546 "Gray50 " , 0.500000 , 0.500000 , 0.500000 ,
547 "Gray55 " , 0.550000 , 0.550000 , 0.550000 ,
548 "Gray60 " , 0.600000 , 0.600000 , 0.600000 , //50
549 "Gray65 " , 0.650000 , 0.650000 , 0.650000 ,
550 "Gray70 " , 0.700000 , 0.700000 , 0.700000 ,
551 "Gray75 " , 0.750000 , 0.750000 , 0.750000 ,
552 "Gray80 " , 0.800000 , 0.800000 , 0.800000 ,
553 "Gray85 " , 0.850000 , 0.850000 , 0.850000 ,
554 "Gray90 " , 0.900000 , 0.900000 , 0.900000 ,
555 "Gray95 " , 0.950000 , 0.950000 , 0.950000 ,
556 "Green" , 0.000000 , 1.000000 , 0.000000 ,
557 "GreenCopper" , 0.320000 , 0.490000 , 0.460000 ,
558 "GreenYellow" , 0.576471 , 0.858824 , 0.439216 , //60
559 "Grey" , 0.752941 , 0.752941 , 0.752941 ,
560 "HuntersGreen" , 0.130000 , 0.370000 , 0.310000 ,
561 "IndianRed" , 0.309804 , 0.184314 , 0.184314 ,
562 "Khaki" , 0.623529 , 0.623529 , 0.372549 ,
563 "Light_Purple" , 0.870000 , 0.580000 , 0.980000 ,
564 "LightBlue" , 0.749020 , 0.847059 , 0.847059 ,
565 "LightGray" , 0.658824 , 0.658824 , 0.658824 ,
566 "LightGrey" , 0.658824 , 0.658824 , 0.658824 ,
567 "LightSteelBlue", 0.560784 , 0.560784 , 0.737255 ,
568 "LightWood" , 0.910000 , 0.760000 , 0.650000 , //70
569 "LimeGreen" , 0.196078 , 0.800000 , 0.196078 ,
570 "Magenta" , 1.000000 , 0.000000 , 1.000000 ,
571 "MandarinOrange", 0.890000 , 0.470000 , 0.200000 ,
572 "Maroon" , 0.556863 , 0.137255 , 0.419608 ,
573 "Med_Purple" , 0.730000 , 0.160000 , 0.960000 ,
574 "MediumAquamarine", 0.196078 , 0.800000 , 0.600000 ,
575 "MediumBlue" , 0.196078 , 0.196078 , 0.800000 ,
576 "MediumForestGreen", 0.419608 , 0.556863 , 0.137255 ,
577 "MediumGoldenrod", 0.917647 , 0.917647 , 0.678431 ,
578 "MediumOrchid" , 0.576471 , 0.439216 , 0.858824 , //80
579 "MediumSeaGreen", 0.258824 , 0.435294 , 0.258824 ,
580 "MediumSlateBlue", 0.498039 , 0.000000 , 1.000000 ,
581 "MediumSpringGreen", 0.498039 , 1.000000 , 0.000000 ,
582 "MediumTurquoise", 0.439216 , 0.858824 , 0.858824 ,
583 "MediumVioletRed", 0.858824 , 0.439216 , 0.576471 ,
584 "MediumWood" , 0.650000 , 0.500000 , 0.390000 ,
585 "MidnightBlue" , 0.184314 , 0.184314 , 0.309804 ,
586 "Navy" , 0.137255 , 0.137255 , 0.556863 ,
587 "NavyBlue" , 0.137255 , 0.137255 , 0.556863 ,
588 "NeonBlue" , 0.300000 , 0.300000 , 1.000000 , //90
589 "NeonPink" , 1.000000 , 0.430000 , 0.780000 ,
590 "NewMidnightBlue", 0.000000 , 0.000000 , 0.610000 ,
591 "NewTan" , 0.920000 , 0.780000 , 0.620000 ,
592 "OldGold" , 0.810000 , 0.710000 , 0.230000 ,
593 "Orange " , 1.000000 , 0.500000 , 0.000000 ,
594 "OrangeRed" , 1.000000 , 0.250000 , 0.000000 ,
595 "Orchid" , 0.858824 , 0.439216 , 0.858824 ,
596 "PaleGreen" , 0.560784 , 0.737255 , 0.560784 ,
597 "Pink" , 0.737255 , 0.560784 , 0.560784 ,
598 "Plum" , 0.917647 , 0.678431 , 0.917647 , //100
599 "Quartz" , 0.850000 , 0.850000 , 0.950000 ,
600 "Red" , 1.000000 , 0.000000 , 0.000000 ,
601 "RichBlue" , 0.350000 , 0.350000 , 0.670000 ,
602 "Salmon" , 0.435294 , 0.258824 , 0.258824 ,
603 "Scarlet" , 0.550000 , 0.090000 , 0.090000 ,
604 "SeaGreen" , 0.137255 , 0.556863 , 0.419608 ,
605 "SemiSweetChoc" , 0.420000 , 0.260000 , 0.150000 ,
606 "Sienna" , 0.556863 , 0.419608 , 0.137255 ,
607 "Silver" , 0.900000 , 0.910000 , 0.980000 ,
608 "SkyBlue" , 0.196078 , 0.600000 , 0.800000 , //110
609 "SlateBlue" , 0.000000 , 0.498039 , 1.000000 ,
610 "SpicyPink" , 1.000000 , 0.110000 , 0.680000 ,
611 "SpringGreen" , 0.000000 , 1.000000 , 0.498039 ,
612 "SteelBlue" , 0.137255 , 0.419608 , 0.556863 ,
613 "SummerSky" , 0.220000 , 0.690000 , 0.870000 ,
614 "Tan" , 0.858824 , 0.576471 , 0.439216 ,
615 "Thistle" , 0.847059 , 0.749020 , 0.847059 ,
616 "Turquoise" , 0.678431 , 0.917647 , 0.917647 ,
617 "Very_Light_Purple", 0.940000 , 0.810000 , 0.990000 ,
618 "VeryDarkBrown" , 0.350000 , 0.160000 , 0.140000 , //120
619 "Violet" , 0.309804 , 0.184314 , 0.309804 ,
620 "VioletRed" , 0.800000 , 0.196078 , 0.600000 ,
621 "VLightGray" , 0.800000 , 0.800000 , 0.800000 ,
622 "VLightGrey" , 0.800000 , 0.800000 , 0.800000 ,
623 "Wheat" , 0.847059 , 0.847059 , 0.749020 ,
624 "White" , 1.000000 , 1.000000 , 1.000000 ,
625 "Yellow" , 1.000000 , 1.000000 , 0.000000 ,
626 "YellowGreen" , 0.600000 , 0.800000 , 0.196078
627 } ;
628
629 struct POV_Ray_Fin {
630 char finish[18];
631 } Finish[] = {
632 "Dull",
633 "F_MetalA",
634 "F_MetalB",
635 "F_MetalC",
636 "F_MetalD",
637 "F_MetalE",
638 "Metal",
639 "Metallic_Finish",
640 "Phong_Dull",
641 "Phong_Glossy",
642 "Phong_Shiny",
643 "Plastic",
644 "Shiny",
645 "SilverFinish"
646 } ;
647