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root/freemol/trunk/src/mengine/src/pcmod.h
Revision: 110
Committed: Thu Mar 12 01:43:50 2009 UTC (12 years, 1 month ago) by gilbertke
File size: 1364 byte(s)
Log Message:
further cleanup and localization of atom data
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
14 /* PCMODEL specific definitions */
15
16 /* EXTERN struct t_atom {
17 int type[MAXATOM],tclass[MAXATOM],mmx_type[MAXATOM], mm3_type[MAXATOM], mmff_type[MAXATOM], atomnum[MAXATOM], use[MAXATOM];
18 int iat[MAXATOM][MAXIAT],bo[MAXATOM][MAXIAT];
19 long int flags[MAXATOM];
20 double x[MAXATOM], y[MAXATOM], z[MAXATOM], atomwt[MAXATOM];
21 double charge[MAXATOM], formal_charge[MAXATOM], sigma_charge[MAXATOM], radius[MAXATOM];
22 char name[MAXATOM][3];
23 } atom; */
24
25 typedef char LABEL[3];
26
27 EXTERN struct t_atom {
28 int *type, *tclass, *mmx_type, *mm3_type, *mmff_type, *atomnum, *use;
29 int **iat, **bo;
30 long int *flags;
31 double *x, *y, *z, *atomwt;
32 double *charge, *formal_charge, *sigma_charge, *radius;
33 LABEL *name;
34 } atom;
35
36
37 EXTERN int natom;
38 EXTERN FILE *pcmoutfile;
39 EXTERN char pcwindir[80];
40 EXTERN int **skip;
41
42 /* ##define MAXATOM 1000
43 ##define MAXBND 6*MAXATOM/5
44 ##define MAXANG 12*MAXATOM/5
45 ##define MAXTOR 4*MAXATOM */