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root/freemol/branches/sync4pymol12/src/mengine/src/datastat.c
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# Line 1 | Line 1
1   #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
4            
5   #define NDEF 0.001F      
6   struct ElementType {
# Line 175 | Line 145
145                   41,41,300,300,300,300,300,300,300,300,300,
146                  300,300,300,300,300,300,300,300,300,300 };
147  
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};                    
148   // mapmmx types to other atom types
149   struct {
150          int mm3, mmff, amber, opls;
# Line 258 | Line 209
209          0, 0,58,58,     // Al sp3
210          0, 0, 0, 0,     // empty
211        200, 0, 0, 0,     // Dummy // 60
212 <        0, 0, 0, 0,     // 61
213 <        0, 0, 0, 0,     // 62
214 <        0, 0, 0, 0,     // 63
212 >        2, 2, 0, 0,     // 61
213 >        4, 4, 0, 0,     // 62
214 >        3, 3, 0, 0,     // 63
215          0, 0, 0, 0,     // 64
216          0, 0, 0, 0,     // 65
217 <        0, 0, 0, 0,     // 66
218 <        0, 0, 0, 0,     // 67
217 >        7,32, 0, 0,     // 66
218 >           25,26, 0, 0,     // 67
219          0, 0, 0, 0,     // 68
220          0, 0, 0, 0,     // 69
221          0, 0, 0, 0,     // 70

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