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root/freemol/trunk/src/mengine/src/pcwin.h
Revision: 110
Committed: Thu Mar 12 01:43:50 2009 UTC (12 years, 1 month ago) by gilbertke
File size: 1788 byte(s)
Log Message:
further cleanup and localization of atom data
Line File contents
1 #include <stdio.h>
2 #include <stdlib.h>
3 #include <unistd.h>
4 #include <stddef.h>
5 #include <string.h>
6 #include <ctype.h>
7 #include <math.h>
8 #include <limits.h>
9 //#include <malloc.h>
10 //#include <direct.h>
11
12 #include "pcmsiz.h"
13
14 /* These flags allow us to choose whether to do the extra calculations */
15 #define DO_VIBRATION 2
16 #define DO_DIPOLE 4
17 #define DO_XLOGP 8
18 #define DO_ADDH 16
19 // flags definitions
20 #define PI_MASK 0
21 #define AROMATIC_MASK 2
22 // type rules
23 #define NO_RETYPE 8
24 // Ring Size
25 #define RING3 20
26 #define RING4 21
27 #define RING5 22
28 #define RING6 23
29
30 /* Global to indicate verbose output or not */
31 EXTERN int VERBOSE;
32
33 #define strnicmp strncasecmp
34
35 #define TRUE 1
36 #define FALSE 0
37 #define True TRUE
38 #define False FALSE
39 #define true TRUE
40 #define false FALSE
41
42 #ifndef PI /* Avoid Linux Warnings! */
43 #define PI 3.14159265358979323846
44 #endif
45
46 #define radian 57.29577951308
47
48 #define Rad2Deg (180.0/PI)
49 #define Deg2Rad (PI/180.0)
50
51 #define AbsFun(a) (((a)<0)? -(a) : (a))
52 #define MinFun(a,b) (((a)<(b))? (a) : (b) )
53 #define MaxFun(a,b) (((a)>(b))? (a) : (b) )
54
55 EXTERN struct t_units {
56 double bndunit, cbnd, qbnd;
57 double angunit, cang, qang, pang, sang, aaunit;
58 double stbnunit, ureyunit, torsunit, storunit, v14scale;
59 double aterm, bterm, cterm, dielec, chgscale;
60 } units;
61
62
63 struct FileInfoStruct {
64 int ftype ;
65 char path[255] ;
66 char fname[255] ;
67 } ;
68
69 typedef struct FileInfoStruct Boxstruct;
70 EXTERN Boxstruct Openbox ,Savebox;
71
72 // global routines
73 void message_alert(char *, char *);
74 EXTERN FILE *pcmlogfile;
75 EXTERN int MAXATOM, MAXBND,MAXANG,MAXTOR;