mengine/src/pcmod.h

/* NOTICE: this source code file has been modified for use with FreeMOL */

#define         MMX             1
#define         MM2             2
#define         MM3             3
#define         MMFF94          7
#define         UNKNOWN         10

// File Information
#define FTYPE_PCM                   109
#define FTYPE_SDF                   123

//  flags definitions
#define PI_MASK                 0
#define AROMATIC_MASK           2

// type rules
#define NO_RETYPE               8
// Ring Size
#define RING3                   20
#define RING4                   21
#define RING5                   22
#define RING6                   23

/*  PCMODEL specific definitions */

EXTERN struct t_atom {
  int type[MAXATOM],tclass[MAXATOM],mmx_type[MAXATOM], mm3_type[MAXATOM], mmff_type[MAXATOM], atomnum[MAXATOM], use[MAXATOM];
  int iat[MAXATOM][MAXIAT],bo[MAXATOM][MAXIAT];
  long int flags[MAXATOM];
  double x[MAXATOM], y[MAXATOM], z[MAXATOM], atomwt[MAXATOM];
  double  charge[MAXATOM], formal_charge[MAXATOM], sigma_charge[MAXATOM], radius[MAXATOM];
  char name[MAXATOM][3];
  } atom; 

/*EXTERN struct t_atom {
  int *type, *tclass, *mmx_type, *mm3_type, *mmff_type, *atomnum, *use;
  int **iat, **bo;
  long int *flags;
  double *x, *y, *z, *atomwt;
  double *charge, *formal_charge, *sigma_charge, *radius;
  char name[1000][3];
  } atom; */


EXTERN int              natom;
EXTERN FILE             *pcmoutfile;
EXTERN char             pcwindir[80];
EXTERN int              **skip;
Revision:	103
Committed:	Thu Feb 19 01:37:38 2009 UTC (13 years, 3 months ago) by gilbertke
File size:	1492 byte(s)
Log Message:	major rewrite - removing global data, adding electrostatics tag to read_sdf
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	/*EXTERN struct t_atom {
37	int type, tclass, mmx_type, mm3_type, mmff_type, atomnum, *use;
38	int iat, bo;
39	long int *flags;
40	double x, y, z, atomwt;
41	double charge, formal_charge, sigma_charge, radius;
42	char name[1000][3];
43	} atom; */
44
45
46	EXTERN int natom;
47	EXTERN FILE *pcmoutfile;
48	EXTERN char pcwindir[80];
49	EXTERN int **skip;