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root/freemol/trunk/src/mengine/src/datastat.c
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# 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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