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root/freemol/branches/sync4pymol12/src/mengine/src/pcmod.h
Revision: 99
Committed: Mon Jan 19 04:31:29 2009 UTC (10 years, 9 months ago) by wdelano
File size: 3170 byte(s)
Log Message:
synchronized with trunk, less openmp lib/include
Line File contents
1 /* NOTICE: this source code file has been modified for use with FreeMOL */
2 #ifndef True
3 #define True 1
4 #define False 0
5 #endif
6
7 #include "pcmsiz.h"
8
9 /* These flags allow us to choose whether to do the extra calculations */
10 #define DO_VIBRATION 2
11 #define DO_DIPOLE 4
12 #define DO_XLOGP 8
13 #define DO_ADDH 16
14
15 /* Global to indicate verbose output or not */
16 EXTERN int VERBOSE;
17
18 EXTERN int LPTYPE;
19
20 #define radian 57.29577951308
21
22 #define MMX 1
23 #define MM2 2
24 #define MM3 3
25 #define MMFF94 7
26 #define UNKNOWN 10
27
28 // File Information
29 #define FTYPE_PCM 109
30 #define FTYPE_SDF 123
31
32 // flags definitions
33 #define PI_MASK 0
34 #define HBOND_MASK 1
35 #define AROMATIC_MASK 2
36 // metal flags
37 #define METCOORD_MASK 3
38 #define SATMET_MASK 4
39 #define GT18e_MASK 5
40 #define LOWSPIN_MASK 6
41 #define SQPLAN_MASK 7
42
43 // type rules
44 #define NO_RETYPE 8
45 // invisible
46 #define VIS_MASK 9
47 // minimize
48 #define MIN_MASK 10
49 // cpk surface
50 #define CPK_SURF 11
51 // dotsurf
52 #define DOT_SURF 12
53 // Nterm, CNterm, Oterm, COterm, DUMMY
54 #define NTERM 13
55 #define CNTERM 14
56 #define OTERM 15
57 #define COTERM 16
58 #define DUMMY 17
59 #define P5 18
60 #define P3 19
61 // Ring Size
62 #define RING3 20
63 #define RING4 21
64 #define RING5 22
65 #define RING6 23
66
67 /* PCMODEL specific definitions */
68 #ifndef ATOMTYPE
69 typedef struct {
70 double x,y,z;
71 int type;
72 int tclass;
73 int mmx_type;
74 int mm3_type;
75 int mmff_type;
76 int atomnum;
77 double atomwt;
78 float energy;
79 int use;
80 int iat[MAXIAT];
81 int bo[MAXIAT];
82 char name[3];
83 double charge;
84 float formal_charge;
85 float sigma_charge;
86 float radius;
87 long int flags;
88 } ATOMTYPE;
89 #endif
90
91 EXTERN struct t_units {
92 double bndunit, cbnd, qbnd;
93 double angunit, cang, qang, pang, sang, aaunit;
94 double stbnunit, ureyunit, torsunit, storunit, v14scale;
95 double aterm, bterm, cterm, dielec, chgscale;
96 } units;
97
98
99 EXTERN ATOMTYPE atom[MAXATOM];
100 EXTERN int last_atom;
101 EXTERN int natom;
102 EXTERN char Struct_Title[100];
103 EXTERN FILE *pcmoutfile;
104 EXTERN FILE *pcmlogfile;
105 EXTERN char pcwindir[80];
106 EXTERN int hbond_flag;
107 EXTERN int default_intype, default_outtype;
108 EXTERN int **skip;