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root/freemol/trunk/src/mengine/src/pcmod.h
Revision: 104
Committed: Fri Feb 20 14:09:46 2009 UTC (12 years, 7 months ago) by gilbertke
File size: 1510 byte(s)
Log Message:
full dynamic memory allocation of molecule
Line User Rev File contents
1 tjod 48 /* NOTICE: this source code file has been modified for use with FreeMOL */
2 tjod 3
3     #define MMX 1
4     #define MM2 2
5     #define MM3 3
6     #define MMFF94 7
7     #define UNKNOWN 10
8    
9     // File Information
10     #define FTYPE_PCM 109
11     #define FTYPE_SDF 123
12    
13     // flags definitions
14     #define PI_MASK 0
15     #define AROMATIC_MASK 2
16    
17     // type rules
18     #define NO_RETYPE 8
19     // Ring Size
20     #define RING3 20
21     #define RING4 21
22     #define RING5 22
23     #define RING6 23
24    
25     /* PCMODEL specific definitions */
26    
27 gilbertke 104 /* EXTERN struct t_atom {
28 gilbertke 103 int type[MAXATOM],tclass[MAXATOM],mmx_type[MAXATOM], mm3_type[MAXATOM], mmff_type[MAXATOM], atomnum[MAXATOM], use[MAXATOM];
29     int iat[MAXATOM][MAXIAT],bo[MAXATOM][MAXIAT];
30     long int flags[MAXATOM];
31     double x[MAXATOM], y[MAXATOM], z[MAXATOM], atomwt[MAXATOM];
32     double charge[MAXATOM], formal_charge[MAXATOM], sigma_charge[MAXATOM], radius[MAXATOM];
33     char name[MAXATOM][3];
34 gilbertke 104 } atom; */
35 tjod 3
36 gilbertke 104 typedef char LABEL[3];
37    
38     EXTERN struct t_atom {
39 gilbertke 103 int *type, *tclass, *mmx_type, *mm3_type, *mmff_type, *atomnum, *use;
40     int **iat, **bo;
41     long int *flags;
42     double *x, *y, *z, *atomwt;
43     double *charge, *formal_charge, *sigma_charge, *radius;
44 gilbertke 104 LABEL *name;
45     } atom;
46 tjod 3
47 gilbertke 103
48 tjod 3 EXTERN int natom;
49 wdelano 58 EXTERN FILE *pcmoutfile;
50 tjod 3 EXTERN char pcwindir[80];
51 gilbertke 89 EXTERN int **skip;