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root/freemol/branches/sync4pymol12/src/mengine/src/datastat.c

#	Line 3 | Line 3
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	–
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",
#	Line 68 | Line 31
31		0.01,0.01,0.01,0.01
32		};
33
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 };
34
35	<	#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	<
35	>	#define NDEF 0.001F
36		struct ElementType {
37		char symbol[3];
38		int   atomnum;
#	Line 489 | Line 302
302		0, 0, 0, 0,     // 102
303		0, 0, 0, 0,     // 103
304		};
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	–

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