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root/freemol/trunk/src/mengine/src/pcmod.h
Revision: 90
Committed: Fri Jan 16 21:55:34 2009 UTC (12 years, 9 months ago) by gilbertke
File size: 3419 byte(s)
Log Message:
code cleanup
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 MM4 4
26 #define AMBER 5
27 #define CHARMM 6
28 #define MMFF94 7
29 #define OPLS 8
30 #define OPLSAA 9
31 #define UNKNOWN 10
32
33 // File Information
34 #define FTYPE_PCM 109
35 #define FTYPE_SDF 123
36
37 // flags definitions
38 #define PI_MASK 0
39 #define HBOND_MASK 1
40 #define AROMATIC_MASK 2
41 // metal flags
42 #define METCOORD_MASK 3
43 #define SATMET_MASK 4
44 #define GT18e_MASK 5
45 #define LOWSPIN_MASK 6
46 #define SQPLAN_MASK 7
47
48 // type rules
49 #define NO_RETYPE 8
50 // invisible
51 #define VIS_MASK 9
52 // minimize
53 #define MIN_MASK 10
54 // cpk surface
55 #define CPK_SURF 11
56 // dotsurf
57 #define DOT_SURF 12
58 // Nterm, CNterm, Oterm, COterm, DUMMY
59 #define NTERM 13
60 #define CNTERM 14
61 #define OTERM 15
62 #define COTERM 16
63 #define DUMMY 17
64 #define P5 18
65 #define P3 19
66 // Ring Size
67 #define RING3 20
68 #define RING4 21
69 #define RING5 22
70 #define RING6 23
71
72 /* PCMODEL specific definitions */
73 #ifndef ATOMTYPE
74 typedef struct {
75 double x,y,z;
76 int type;
77 int tclass;
78 int mmx_type;
79 int mm3_type;
80 int amber_type;
81 int mmff_type;
82 int opls_type;
83 int atomnum;
84 double atomwt;
85 float energy;
86 int use;
87 int iat[MAXIAT];
88 int bo[MAXIAT];
89 char name[3];
90 double charge;
91 float formal_charge;
92 float sigma_charge;
93 float radius;
94 long int flags;
95 } ATOMTYPE;
96 #endif
97
98 EXTERN struct t_units {
99 double bndunit, cbnd, qbnd;
100 double angunit, cang, qang, pang, sang, aaunit;
101 double stbnunit, ureyunit, torsunit, storunit, v14scale;
102 double aterm, bterm, cterm, dielec, chgscale;
103 } units;
104
105
106 EXTERN ATOMTYPE atom[MAXATOM];
107 EXTERN int last_atom;
108 EXTERN int natom;
109 EXTERN char Struct_Title[100];
110 EXTERN FILE *pcmoutfile;
111 EXTERN FILE *pcmlogfile;
112 EXTERN char pcwindir[80];
113 EXTERN int hbond_flag;
114 EXTERN int default_intype, default_outtype;
115 EXTERN int **skip;