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root/freemol/trunk/src/mengine/src/pcwin.h
Revision: 103
Committed: Thu Feb 19 01:37:38 2009 UTC (12 years, 8 months ago) by gilbertke
File size: 1442 byte(s)
Log Message:
major rewrite - removing global data, adding electrostatics tag to read_sdf
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    
20     /* Global to indicate verbose output or not */
21     EXTERN int VERBOSE;
22    
23 wdelano 58 #define strnicmp strncasecmp
24 tjod 3
25 gilbertke 103 #define TRUE 1
26     #define FALSE 0
27     #define True TRUE
28     #define False FALSE
29     #define true TRUE
30     #define false FALSE
31 tjod 3
32     #ifndef PI /* Avoid Linux Warnings! */
33     #define PI 3.14159265358979323846
34     #endif
35    
36 gilbertke 103 #define radian 57.29577951308
37    
38 tjod 3 #define Rad2Deg (180.0/PI)
39     #define Deg2Rad (PI/180.0)
40 gilbertke 103
41 tjod 3 #define AbsFun(a) (((a)<0)? -(a) : (a))
42     #define MinFun(a,b) (((a)<(b))? (a) : (b) )
43     #define MaxFun(a,b) (((a)>(b))? (a) : (b) )
44    
45 gilbertke 103 EXTERN struct t_units {
46     double bndunit, cbnd, qbnd;
47     double angunit, cang, qang, pang, sang, aaunit;
48     double stbnunit, ureyunit, torsunit, storunit, v14scale;
49     double aterm, bterm, cterm, dielec, chgscale;
50     } units;
51 tjod 3
52 gilbertke 103
53 tjod 3 struct FileInfoStruct {
54     int ftype ;
55     char path[255] ;
56     char fname[255] ;
57     } ;
58    
59     typedef struct FileInfoStruct Boxstruct;
60     EXTERN Boxstruct Openbox ,Savebox;
61 gilbertke 63
62     // global routines
63     void message_alert(char *, char *);
64 gilbertke 103 EXTERN FILE *pcmlogfile;