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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, 7 months ago) by gilbertke
File size: 1788 byte(s)
Log Message:
further cleanup and localization of atom data
Line User Rev File contents
1 wdelano 58 #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 tjod 3
12 gilbertke 103 #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 gilbertke 110 // 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 gilbertke 103
30     /* Global to indicate verbose output or not */
31     EXTERN int VERBOSE;
32    
33 wdelano 58 #define strnicmp strncasecmp
34 tjod 3
35 gilbertke 103 #define TRUE 1
36     #define FALSE 0
37     #define True TRUE
38     #define False FALSE
39     #define true TRUE
40     #define false FALSE
41 tjod 3
42     #ifndef PI /* Avoid Linux Warnings! */
43     #define PI 3.14159265358979323846
44     #endif
45    
46 gilbertke 103 #define radian 57.29577951308
47    
48 tjod 3 #define Rad2Deg (180.0/PI)
49     #define Deg2Rad (PI/180.0)
50 gilbertke 103
51 tjod 3 #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 gilbertke 103 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 tjod 3
62 gilbertke 103
63 tjod 3 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 gilbertke 63
72     // global routines
73     void message_alert(char *, char *);
74 gilbertke 103 EXTERN FILE *pcmlogfile;
75 gilbertke 110 EXTERN int MAXATOM, MAXBND,MAXANG,MAXTOR;