--- trunk/src/mengine/src/datastat.c	2008/07/08 19:10:25	27
+++ trunk/src/mengine/src/datastat.c	2008/12/01 06:44:59	58
@@ -3,43 +3,6 @@
 #include "pcmod.h"
 #include "pdb.h"
 
-int     ncol[] = {
-         7, 7, 7, 7, 2, 3, 1, 4, 6, 7,
-         7, 7, 7, 7,10, 5, 2, 7, 7, 7, 
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 
-         7, 7, 7, 4, 8, 7, 7, 7, 7, 7, 
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 
-         7, 7, 9, 7, 7, 7, 7, 7, 7, 7, 
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
-         7, 7, 7 }; 
-
-int     defaultcolors[] = {
-         7, 7, 7, 7, 2, 3, 1, 4, 6, 7,
-         7, 7, 7, 7,10, 5, 2, 7, 7, 7, 
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 
-         7, 7, 7, 4, 8, 7, 7, 7, 7, 7, 
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 
-         7, 7, 9, 7, 7, 7, 7, 7, 7, 7, 
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
-         7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
-         7, 7, 7 }; 
-
-
-char    *mopname[] = {
-         "C","C","C","C","H","O","O","N","N","N",
-         "F","Cl","Br","I","S","S","S","S","Si",":",
-         "H","C","H","H","P","B","B","H","C","C",
-         "Ge","Sn","Pb","Se","Te","H2","N","S","Se","C",
-         "N","O","B","Al","H","O","P","C","C","C",
-         "C","C","O","I","N","C","C","Al","Z1","Z2",
-         "C", "C", "C", "O", "N", "O", "P", "X", "X","H",
-         "C","N","F","Cl","Br","I","X","X","X","M"};
-
 char      *atomname[] = {
            "C","H", "N", "O", "F","Cl","Br","I", "S","Si",
            "P","B","Ge","Sn","Pb","Se","Te","H2","Al","Mg",
@@ -68,158 +31,8 @@
          0.01,0.01,0.01,0.01
          };
 
-typedef struct Gastype {
-        int    type;
-        float a,b,c,d;
-        }  Gastype;
-        
-Gastype Gastchrg[] = {
-            1 , 7.98, 9.18, 1.80, 0.0,
-            2 , 8.79, 9.32, 1.51, 0.0, 
-            3 , 8.79, 9.32, 1.51, 0.0, 
-            4 ,10.39, 9.45, 0.73, 0.0, 
-            5 , 7.17, 6.24, -.56, 0.0, 
-            6 ,14.18,12.92, 1.39, 0.0, 
-            7 ,17.07,13.79, 0.47, 0.0, 
-            8 ,11.54,10.82, 1.36, 0.0, 
-            9 ,12.87,11.15, 0.85, 0.0, 
-           10 ,15.68,11.70, -.27, 0.0, 
-           11 ,14.66,13.85, 2.31, 0.0, 
-           12 ,11.00, 9.69, 1.35, 0.0, 
-           13 ,10.08, 8.47, 1.16, 0.0, 
-           14 , 9.90, 7.96, 0.96, 0.0, 
-           15 ,10.14, 9.13, 1.38, 0.0, 
-           16 ,10.14, 9.13, 1.38, 0.0, 
-           17 ,10.14, 9.13, 1.38, 0.0, 
-           18 ,10.14, 9.13, 1.38, 0.0, 
-           19 , 0.00, 0.00, 0.00, 0.0, 
-           20 , 0.00, 0.00, 0.00, 0.0, 
-           21 , 7.17, 6.24, -.56, 0.0, 
-           22 , 7.98, 9.18, 1.80, 0.0,
-           23 , 7.17, 6.24, -.56, 0.0, 
-           24 , 7.17, 6.24, -.56, 0.0, 
-           25 , 0.00, 0.00, 0.00, 0.0, 
-           26 , 0.00, 0.00, 0.00, 0.0, 
-           27 , 0.00, 0.00, 0.00, 0.0, 
-           28 , 7.17, 6.24, -.56, 0.0, 
-           29 , 7.98, 9.18, 1.80, 0.0,
-           30 , 7.98, 9.18, 1.80, 0.0,
-           31 , 0.00, 0.00, 0.00, 0.0, 
-           32 , 0.00, 0.00, 0.00, 0.0, 
-           33 , 0.00, 0.00, 0.00, 0.0, 
-           34 , 0.00, 0.00, 0.00, 0.0, 
-           35 , 0.00, 0.00, 0.00, 0.0, 
-           36 , 7.17, 6.24, -.56, 0.0, 
-           37 ,12.87,11.15, 0.85, 0.0, 
-           38 ,10.14, 9.13, 1.38, 0.0, 
-           39 , 0.00, 0.00, 0.00, 0.0, 
-           40 , 8.79, 9.32, 1.51, 0.0, 
-           41 ,11.54,10.82, 1.36, 0.0, 
-           42 ,14.18,12.92, 1.39, 0.0, 
-           43 , 0.00, 0.00, 0.00, 0.0, 
-           44 , 0.00, 0.00, 0.00, 0.0, 
-           45 , 0.00, 0.00, 0.00, 0.0, 
-           46 , 0.00, 0.00, 0.00, 0.0, 
-           47 , 0.00, 0.00, 0.00, 0.0, 
-           48 ,14.18,12.92, 1.39, 0.0, 
-           49 , 0.00, 0.00, 0.00, 0.0, 
-           50 , 0.00, 0.00, 0.00, 0.0, 
-           51 , 0.00, 0.00, 0.00, 0.0, 
-           52 , 0.00, 0.00, 0.00, 0.0, 
-           53 , 0.00, 0.00, 0.00, 0.0, 
-           54 , 0.00, 0.00, 0.00, 0.0, 
-           55 , 0.00, 0.00, 0.00, 0.0, 
-           56 , 7.98, 9.18, 1.80, 0.0,
-           57 , 8.79, 9.32, 1.51, 0.0, 
-           58 , 0.00, 0.00, 0.00, 0.0, 
-           59 , 0.00, 0.00, 0.00, 0.0, 
-           60 , 0.00, 0.00, 0.00, 0.0, 
-           61 , 0.00, 0.00, 0.00, 0.0, 
-           62 , 0.00, 0.00, 0.00, 0.0, 
-           63 , 0.00, 0.00, 0.00, 0.0, 
-           64 , 0.00, 0.00, 0.00, 0.0, 
-           65 , 0.00, 0.00, 0.00, 0.0, 
-           66 ,14.18,12.92, 1.39, 0.0, 
-           67 , 0.00, 0.00, 0.00, 0.0, 
-           68 , 0.00, 0.00, 0.00, 0.0, 
-           69 , 0.00, 0.00, 0.00, 0.0, 
-           70 , 0.00, 0.00, 0.00, 0.0, 
-           71 , 0.00, 0.00, 0.00, 0.0, 
-           72 , 0.00, 0.00, 0.00, 0.0, 
-           73 , 0.00, 0.00, 0.00, 0.0, 
-           74 , 0.00, 0.00, 0.00, 0.0, 
-           75 , 0.00, 0.00, 0.00, 0.0, 
-           76 , 0.00, 0.00, 0.00, 0.0, 
-           77 , 0.00, 0.00, 0.00, 0.0, 
-           78 , 0.00, 0.00, 0.00, 0.0, 
-           79 , 0.00, 0.00, 0.00, 0.0, 
-           80 , 0.00, 0.00, 0.00, 0.0, 
-           81 , 0.00, 0.00, 0.00, 0.0, 
-           82 , 0.00, 0.00, 0.00, 0.0, 
-           83 , 0.00, 0.00, 0.00, 0.0, 
-           84 , 0.00, 0.00, 0.00, 0.0, 
-           85 , 0.00, 0.00, 0.00, 0.0, 
-           86 , 0.00, 0.00, 0.00, 0.0, 
-           87 , 0.00, 0.00, 0.00, 0.0, 
-           88 , 0.00, 0.00, 0.00, 0.0, 
-           89 , 0.00, 0.00, 0.00, 0.0, 
-           90 , 0.00, 0.00, 0.00, 0.0, 
-           91 , 0.00, 0.00, 0.00, 0.0, 
-           92 , 0.00, 0.00, 0.00, 0.0, 
-           93 , 0.00, 0.00, 0.00, 0.0, 
-           94 , 0.00, 0.00, 0.00, 0.0, 
-           95 , 0.00, 0.00, 0.00, 0.0, 
-           96 , 0.00, 0.00, 0.00, 0.0, 
-           97 , 0.00, 0.00, 0.00, 0.0, 
-           98 , 0.00, 0.00, 0.00, 0.0, 
-           99 , 0.00, 0.00, 0.00, 0.0, 
-          100 , 0.00, 0.00, 0.00, 0.0, 
-          101 , 0.00, 0.00, 0.00, 0.0, 
-          102 , 0.00, 0.00, 0.00, 0.0, 
-          103 , 0.00, 0.00, 0.00, 0.0 };
           
-#define NDEF 0.001F
-
-struct BioType {
-        char  name_3[4], name_1[2];
-        int   type, natom;
-       }  BioGroups[] =   {
-           "Ala","A", ALA, 17,    
-           "Arg","R", ARG, 31,    
-           "Asn","N", ASN, 23,    
-           "Asp","D", ASP, 23,    
-           "Asx","B", ASX, 23,    
-           "Cys","C", CYSH, 20,    
-           "SCys","x", CYS, 40,    
-           "Gln","Q", GLN, 26,    
-           "Glu","E", GLU, 26,    
-           "Glx","Z", GLX, 26,    
-           "Gly","G", GLY, 14,    
-           "His","H", HIS, 25,    
-           "Ile","I", ILE, 26,    
-           "Leu","L", LEU, 26,    
-           "Lys","K", LYS, 29,    
-           "Met","M", MET, 26,    
-           "Phe","F", PHE, 27,    
-           "Pro","P", PRO, 21,    
-           "Ser","S", SER, 20,    
-           "Thr","T", THR, 23,    
-           "Trp","W", TRP, 31,    
-           "Tyr","Y", TYR, 29,    
-           "Val","V", VAL, 23,
-           "Amp","A", AMP, 54,   
-           "Cmp","C", CMP, 52,   
-           "Gmp","G", GMP, 56,   
-           "Tmp","T", TMP, 52,   
-           "Ump","U", UMP, 52,
-           "Unk","X", UNK, 0,
-           "Ace","X", ACE, 3,
-           "For","X", FOR, 3,
-           "HOH","X", HOH, 3,
-           "DOD","X", DOD, 3,
-           "SO4","X", SO4, 5,
-           "PO4","X", PO4, 5 };  
-      
+#define NDEF 0.001F      
 struct ElementType { 
                         char symbol[3];
                         int   atomnum;
@@ -489,159 +302,3 @@
         0, 0, 0, 0,     // 102
         0, 0, 0, 0,     // 103
        };
-
-                    
-struct POV_Ray_Col { 
-                        char color[25];
-                        float r, g, b;
-                   } Colors[] =       {
-"Aquamarine"    , 0.439216 , 0.858824 , 0.576471 , //0
-"BakersChoc"    , 0.360000 , 0.200000 , 0.090000 , 
-"Black"         , 0.000000 , 0.000000 , 0.000000 , 
-"Blue"          , 0.000000 , 0.000000 , 1.000000 , 
-"BlueViolet"    , 0.623520 , 0.372549 , 0.623529 , 
-"Brass"         , 0.710000 , 0.650000 , 0.260000 , 
-"BrightGold"    , 0.850000 , 0.850000 , 0.100000 , 
-"Bronze"        , 0.550000 , 0.470000 , 0.140000 , 
-"Bronze2"       , 0.650000 , 0.490000 , 0.240000 , 
-"Brown"         , 0.647059 , 0.164706 , 0.164706 , 
-"CadetBlue"     , 0.372549 , 0.623529 , 0.623529 , //10
-"Clear"         , 1.000000 , 1.000000 , 1.000000 , 
-"CoolCopper"    , 0.850000 , 0.530000 , 0.100000 , 
-"Copper"        , 0.720000 , 0.450000 , 0.200000 , 
-"Coral"         , 1.000000 , 0.498039 , 0.000000 , 
-"CornflowerBlue", 0.258824 , 0.258824 , 0.435294 , 
-"Cyan"          , 0.000000 , 1.000000 , 1.000000 , 
-"DarkBrown"     , 0.360000 , 0.250000 , 0.200000 , 
-"DarkGreen"     , 0.184314 , 0.309804 , 0.184314 , 
-"DarkOliveGreen", 0.309804 , 0.309804 , 0.184314 , 
-"DarkOrchid"    , 0.600000 , 0.196078 , 0.800000 , //20
-"DarkPurple"    , 0.530000 , 0.120000 , 0.470000 , 
-"DarkSlateBlue" , 0.119608 , 0.137255 , 0.556863 , 
-"DarkSlateGray" , 0.184314 , 0.309804 , 0.309804 , 
-"DarkSlateGrey" , 0.184314 , 0.309804 , 0.309804 , 
-"DarkTan"       , 0.590000 , 0.410000 , 0.310000 , 
-"DarkTurquoise" , 0.439216 , 0.576471 , 0.858824 , 
-"DarkWood"      , 0.520000 , 0.370000 , 0.260000 , 
-"DimGray"       , 0.329412 , 0.329412 , 0.329412 , 
-"DimGrey"       , 0.329412 , 0.329412 , 0.329412 , 
-"DkGreenCopper" , 0.290000 , 0.460000 , 0.430000 , //30
-"DustyRose"     , 0.520000 , 0.390000 , 0.390000 , 
-"Feldspar"      , 0.820000 , 0.570000 , 0.460000 , 
-"Firebrick"     , 0.556863 , 0.137255 , 0.137255 , 
-"Flesh"         , 0.960000 , 0.800000 , 0.690000 , 
-"ForestGreen"   , 0.137255 , 0.556863 , 0.137255 , 
-"Gold"          , 0.800000 , 0.498039 , 0.196078 , 
-"Goldenrod"     , 0.858824 , 0.858824 , 0.439216 , 
-"Gray"          , 0.752941 , 0.752941 , 0.752941 , 
-"Gray05 "       , 0.050000 , 0.050000 , 0.050000 , 
-"Gray10 "       , 0.100000 , 0.100000 , 0.100000 , //40
-"Gray15 "       , 0.150000 , 0.150000 , 0.150000 , 
-"Gray20 "       , 0.200000 , 0.200000 , 0.200000 , 
-"Gray25 "       , 0.250000 , 0.250000 , 0.250000 , 
-"Gray30 "       , 0.300000 , 0.300000 , 0.300000 , 
-"Gray35 "       , 0.350000 , 0.350000 , 0.350000 , 
-"Gray40 "       , 0.400000 , 0.400000 , 0.400000 , 
-"Gray45 "       , 0.450000 , 0.450000 , 0.450000 , 
-"Gray50 "       , 0.500000 , 0.500000 , 0.500000 , 
-"Gray55 "       , 0.550000 , 0.550000 , 0.550000 , 
-"Gray60 "       , 0.600000 , 0.600000 , 0.600000 , //50
-"Gray65 "       , 0.650000 , 0.650000 , 0.650000 , 
-"Gray70 "       , 0.700000 , 0.700000 , 0.700000 , 
-"Gray75 "       , 0.750000 , 0.750000 , 0.750000 , 
-"Gray80 "       , 0.800000 , 0.800000 , 0.800000 , 
-"Gray85 "       , 0.850000 , 0.850000 , 0.850000 , 
-"Gray90 "       , 0.900000 , 0.900000 , 0.900000 , 
-"Gray95 "       , 0.950000 , 0.950000 , 0.950000 , 
-"Green"         , 0.000000 , 1.000000 , 0.000000 , 
-"GreenCopper"   , 0.320000 , 0.490000 , 0.460000 , 
-"GreenYellow"   , 0.576471 , 0.858824 , 0.439216 , //60
-"Grey"          , 0.752941 , 0.752941 , 0.752941 , 
-"HuntersGreen"  , 0.130000 , 0.370000 , 0.310000 , 
-"IndianRed"     , 0.309804 , 0.184314 , 0.184314 , 
-"Khaki"         , 0.623529 , 0.623529 , 0.372549 , 
-"Light_Purple"  , 0.870000 , 0.580000 , 0.980000 , 
-"LightBlue"     , 0.749020 , 0.847059 , 0.847059 , 
-"LightGray"     , 0.658824 , 0.658824 , 0.658824 , 
-"LightGrey"     , 0.658824 , 0.658824 , 0.658824 , 
-"LightSteelBlue", 0.560784 , 0.560784 , 0.737255 , 
-"LightWood"     , 0.910000 , 0.760000 , 0.650000 , //70
-"LimeGreen"     , 0.196078 , 0.800000 , 0.196078 , 
-"Magenta"       , 1.000000 , 0.000000 , 1.000000 , 
-"MandarinOrange", 0.890000 , 0.470000 , 0.200000 , 
-"Maroon"        , 0.556863 , 0.137255 , 0.419608 , 
-"Med_Purple"    , 0.730000 , 0.160000 , 0.960000 , 
-"MediumAquamarine", 0.196078 , 0.800000 , 0.600000 , 
-"MediumBlue"    , 0.196078 , 0.196078 , 0.800000 , 
-"MediumForestGreen", 0.419608 , 0.556863 , 0.137255 , 
-"MediumGoldenrod", 0.917647 , 0.917647 , 0.678431 , 
-"MediumOrchid"  , 0.576471 , 0.439216 , 0.858824 , //80
-"MediumSeaGreen", 0.258824 , 0.435294 , 0.258824 , 
-"MediumSlateBlue", 0.498039 , 0.000000 , 1.000000 , 
-"MediumSpringGreen", 0.498039 , 1.000000 , 0.000000 , 
-"MediumTurquoise", 0.439216 , 0.858824 , 0.858824 , 
-"MediumVioletRed", 0.858824 , 0.439216 , 0.576471 , 
-"MediumWood"    , 0.650000 , 0.500000 , 0.390000 , 
-"MidnightBlue"  , 0.184314 , 0.184314 , 0.309804 , 
-"Navy"          , 0.137255 , 0.137255 , 0.556863 , 
-"NavyBlue"      , 0.137255 , 0.137255 , 0.556863 , 
-"NeonBlue"      , 0.300000 , 0.300000 , 1.000000 , //90
-"NeonPink"      , 1.000000 , 0.430000 , 0.780000 , 
-"NewMidnightBlue", 0.000000 , 0.000000 , 0.610000 , 
-"NewTan"        , 0.920000 , 0.780000 , 0.620000 , 
-"OldGold"       , 0.810000 , 0.710000 , 0.230000 , 
-"Orange "       , 1.000000 , 0.500000 , 0.000000 , 
-"OrangeRed"     , 1.000000 , 0.250000 , 0.000000 , 
-"Orchid"        , 0.858824 , 0.439216 , 0.858824 , 
-"PaleGreen"     , 0.560784 , 0.737255 , 0.560784 , 
-"Pink"          , 0.737255 , 0.560784 , 0.560784 , 
-"Plum"          , 0.917647 , 0.678431 , 0.917647 , //100
-"Quartz"        , 0.850000 , 0.850000 , 0.950000 , 
-"Red"           , 1.000000 , 0.000000 , 0.000000 , 
-"RichBlue"      , 0.350000 , 0.350000 , 0.670000 , 
-"Salmon"        , 0.435294 , 0.258824 , 0.258824 , 
-"Scarlet"       , 0.550000 , 0.090000 , 0.090000 , 
-"SeaGreen"      , 0.137255 , 0.556863 , 0.419608 , 
-"SemiSweetChoc" , 0.420000 , 0.260000 , 0.150000 , 
-"Sienna"        , 0.556863 , 0.419608 , 0.137255 , 
-"Silver"        , 0.900000 , 0.910000 , 0.980000 , 
-"SkyBlue"       , 0.196078 , 0.600000 , 0.800000 , //110
-"SlateBlue"     , 0.000000 , 0.498039 , 1.000000 , 
-"SpicyPink"     , 1.000000 , 0.110000 , 0.680000 , 
-"SpringGreen"   , 0.000000 , 1.000000 , 0.498039 , 
-"SteelBlue"     , 0.137255 , 0.419608 , 0.556863 , 
-"SummerSky"     , 0.220000 , 0.690000 , 0.870000 , 
-"Tan"           , 0.858824 , 0.576471 , 0.439216 , 
-"Thistle"       , 0.847059 , 0.749020 , 0.847059 , 
-"Turquoise"     , 0.678431 , 0.917647 , 0.917647 , 
-"Very_Light_Purple", 0.940000 , 0.810000 , 0.990000 , 
-"VeryDarkBrown" , 0.350000 , 0.160000 , 0.140000 , //120
-"Violet"        , 0.309804 , 0.184314 , 0.309804 , 
-"VioletRed"     , 0.800000 , 0.196078 , 0.600000 , 
-"VLightGray"    , 0.800000 , 0.800000 , 0.800000 , 
-"VLightGrey"    , 0.800000 , 0.800000 , 0.800000 , 
-"Wheat"         , 0.847059 , 0.847059 , 0.749020 , 
-"White"         , 1.000000 , 1.000000 , 1.000000 , 
-"Yellow"        , 1.000000 , 1.000000 , 0.000000 , 
-"YellowGreen"   , 0.600000 , 0.800000 , 0.196078        
-                         } ;
-
-struct POV_Ray_Fin { 
-                        char finish[18];
-                   } Finish[] =       {
-"Dull",
-"F_MetalA",
-"F_MetalB",
-"F_MetalC",
-"F_MetalD",
-"F_MetalE",
-"Metal",
-"Metallic_Finish",
-"Phong_Dull",
-"Phong_Glossy",
-"Phong_Shiny",
-"Plastic",
-"Shiny",
-"SilverFinish"
-                         } ;
-