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root/freemol/trunk/src/mengine/src/pcmod.h
Revision: 97
Committed: Sun Jan 18 16:44:49 2009 UTC (12 years, 9 months ago) by gilbertke
File size: 3170 byte(s)
Log Message:
cleanup and removal of amber and opls
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 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 gilbertke 63 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 tjod 3
98    
99     EXTERN ATOMTYPE atom[MAXATOM];
100     EXTERN int last_atom;
101     EXTERN int natom;
102     EXTERN char Struct_Title[100];
103 wdelano 58 EXTERN FILE *pcmoutfile;
104     EXTERN FILE *pcmlogfile;
105 tjod 3 EXTERN char pcwindir[80];
106     EXTERN int hbond_flag;
107     EXTERN int default_intype, default_outtype;
108 gilbertke 89 EXTERN int **skip;