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root/freemol/trunk/src/mengine/src/pcmod.h
Revision: 63
Committed: Wed Dec 3 03:46:32 2008 UTC (12 years, 10 months ago) by gilbertke
File size: 3526 byte(s)
Log Message:
updated read_sdf type_mmx and first pass at using best practices
Line User Rev File contents
1 tjod 48 /* NOTICE: this source code file has been modified for use with FreeMOL */
2 tjod 3 #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 tjod 20 #define DO_ADDH 16
14 tjod 3
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 {
99     int numbonds;
100     int ia1[MAXATOM], ia2[MAXATOM], bondorder[MAXATOM];
101     } bonds;
102 gilbertke 63 EXTERN struct t_units {
103     double bndunit, cbnd, qbnd;
104     double angunit, cang, qang, pang, sang, aaunit;
105     double stbnunit, ureyunit, torsunit, storunit, v14scale;
106     double aterm, bterm, cterm, dielec, chgscale;
107     } units;
108 tjod 3
109    
110     EXTERN ATOMTYPE atom[MAXATOM];
111     EXTERN int last_atom;
112     EXTERN int natom;
113     EXTERN char Struct_Title[100];
114 wdelano 58 EXTERN FILE *pcmoutfile;
115     EXTERN FILE *pcmlogfile;
116 tjod 3 EXTERN char pcwindir[80];
117     EXTERN int hbond_flag;
118     EXTERN int default_intype, default_outtype;