1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
|
/*
* cell.h
*
* Unit Cell Calculations
*
* (c) 2006-2010 Thomas White <taw@physics.org>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
#ifndef CELL_H
#define CELL_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "utils.h"
/* A 3D vector in reciprocal space */
struct rvec
{
double u;
double v;
double w;
};
/**
* UnitCell:
*
* This data structure is opaque. You must use the available accessor functions
* to read and write its contents.
**/
typedef struct _unitcell UnitCell;
extern UnitCell *cell_new(void);
extern UnitCell *cell_new_from_cell(UnitCell *orig);
extern void cell_free(UnitCell *cell);
/* Lengths in m, angles in radians */
extern UnitCell *cell_new_from_parameters(double a, double b, double c,
double alpha, double beta, double gamma);
extern UnitCell *cell_new_from_reciprocal_axes(struct rvec as, struct rvec bs,
struct rvec cs);
extern UnitCell *cell_new_from_direct_axes(struct rvec as, struct rvec bs,
struct rvec cs);
extern void cell_set_cartesian(UnitCell *cell,
double ax, double ay, double az,
double bx, double by, double bz,
double cx, double cy, double cz);
extern void cell_set_parameters(UnitCell *cell, double a, double b, double c,
double alpha, double beta, double gamma);
extern void cell_set_cartesian_a(UnitCell *cell, double ax, double ay, double az);
extern void cell_set_cartesian_b(UnitCell *cell, double bx, double by, double bz);
extern void cell_set_cartesian_c(UnitCell *cell, double cx, double cy, double cz);
extern void cell_set_spacegroup(UnitCell *cell, const char *sym);
extern void cell_set_pointgroup(UnitCell *cell, const char *sym);
extern int cell_get_parameters(UnitCell *cell, double *a, double *b, double *c,
double *alpha, double *beta, double *gamma);
extern int cell_get_cartesian(UnitCell *cell,
double *ax, double *ay, double *az,
double *bx, double *by, double *bz,
double *cx, double *cy, double *cz);
extern int cell_get_reciprocal(UnitCell *cell,
double *asx, double *asy, double *asz,
double *bsx, double *bsy, double *bsz,
double *csx, double *csy, double *csz);
extern void cell_set_reciprocal(UnitCell *cell,
double asx, double asy, double asz,
double bsx, double bsy, double bsz,
double csx, double csy, double csz);
extern const char *cell_get_pointgroup(UnitCell *cell);
extern const char *cell_get_spacegroup(UnitCell *cell);
extern double resolution(UnitCell *cell,
signed int h, signed int k, signed int l);
extern UnitCell *cell_rotate(UnitCell *in, struct quaternion quat);
extern UnitCell *rotate_cell(UnitCell *in, double omega, double phi,
double rot);
extern void cell_print(UnitCell *cell);
extern UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose,
int reduce);
extern UnitCell *match_cell_ab(UnitCell *cell, UnitCell *template);
extern UnitCell *load_cell_from_pdb(const char *filename);
extern int cell_is_sensible(UnitCell *cell);
#endif /* CELL_H */
|
