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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, 6 months ago) by gilbertke
File size: 1510 byte(s)
Log Message:
full dynamic memory allocation of molecule
Line File contents
1 /* NOTICE: this source code file has been modified for use with FreeMOL */
2
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 /* EXTERN struct t_atom {
28 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 } atom; */
35
36 typedef char LABEL[3];
37
38 EXTERN struct t_atom {
39 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 LABEL *name;
45 } atom;
46
47
48 EXTERN int natom;
49 EXTERN FILE *pcmoutfile;
50 EXTERN char pcwindir[80];
51 EXTERN int **skip;