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
|
/*
* symmetry.h
*
* Symmetry stuff
*
* (c) 2006 Thomas White <taw27@cam.ac.uk>
* Synth2d - two-dimensional Fourier synthesis
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#ifndef SYMMETRY_H
#define SYMMETRY_H
#include <fftw3.h>
#include "reflist.h"
/* Symmetry elements */
typedef enum {
SYMMETRY_IDENTITY = 0,
SYMMETRY_FRIEDEL = 1<<0,
SYMMETRY_MIRROR_DIAGONAL = 1<<1,
SYMMETRY_CENTRE = 1<<2,
SYMMETRY_GLIDE_HORIZONTAL_QUARTER = 1<<3,
SYMMETRY_GLIDE_VERTICAL_QUARTER = 1<<4,
SYMMETRY_ROTATION_4 = 1<<5,
SYMMETRY_GLIDE_DIAGONAL = 1<<6,
SYMMETRY_MIRROR_VERTICAL = 1<<7,
SYMMETRY_MIRROR_HORIZONTAL = 1<<8,
SYMMETRY_GLIDE_HORIZONTAL = 1<<9,
SYMMETRY_GLIDE_VERTICAL = 1<<10,
SYMMETRY_TRIAD = 1<<11,
SYMMETRY_MIRROR_VERTICAL_QUARTER = 1<<12,
SYMMETRY_MIRROR_HORIZONTAL_QUARTER = 1<<13
} Symmetry;
/* Atoms at cell edges and corners need to be duplicated when displaying the model,
but not when calculating structure factors. */
typedef enum {
MODEL_TARGET_DISPLAY,
MODEL_TARGET_CALCULATION
} ModelTarget;
/* Planegroups */
#define PLANEGROUP_P1 (SYMMETRY_IDENTITY)
#define PLANEGROUP_P2 (SYMMETRY_CENTRE)
#define PLANEGROUP_PM_X (SYMMETRY_MIRROR_HORIZONTAL)
#define PLANEGROUP_PM_Y (SYMMETRY_MIRROR_VERTICAL)
#define PLANEGROUP_PG_X (SYMMETRY_GLIDE_HORIZONTAL)
#define PLANEGROUP_PG_Y (SYMMETRY_GLIDE_VERTICAL)
#define PLANEGROUP_CM_X (SYMMETRY_MIRROR_HORIZONTAL | SYMMETRY_GLIDE_HORIZONTAL_QUARTER)
#define PLANEGROUP_CM_Y (SYMMETRY_MIRROR_VERTICAL | SYMMETRY_GLIDE_VERTICAL_QUARTER)
#define PLANEGROUP_P2MM (SYMMETRY_CENTRE | SYMMETRY_MIRROR_HORIZONTAL | SYMMETRY_MIRROR_VERTICAL)
#define PLANEGROUP_P2MG_X (SYMMETRY_CENTRE | SYMMETRY_GLIDE_VERTICAL | SYMMETRY_MIRROR_HORIZONTAL_QUARTER)
#define PLANEGROUP_P2MG_Y (SYMMETRY_CENTRE | SYMMETRY_GLIDE_HORIZONTAL | SYMMETRY_MIRROR_VERTICAL_QUARTER)
#define PLANEGROUP_P2GG (SYMMETRY_CENTRE | SYMMETRY_GLIDE_HORIZONTAL_QUARTER | SYMMETRY_GLIDE_VERTICAL_QUARTER)
#define PLANEGROUP_C2MM (SYMMETRY_CENTRE | SYMMETRY_GLIDE_HORIZONTAL_QUARTER | SYMMETRY_GLIDE_VERTICAL_QUARTER \
| SYMMETRY_MIRROR_HORIZONTAL | SYMMETRY_MIRROR_VERTICAL)
#define PLANEGROUP_P4 (SYMMETRY_CENTRE | SYMMETRY_ROTATION_4)
#define PLANEGROUP_P4MM (SYMMETRY_CENTRE | SYMMETRY_MIRROR_DIAGONAL | SYMMETRY_ROTATION_4) /* Implies the other diagonal */
#define PLANEGROUP_P4GM (SYMMETRY_CENTRE | SYMMETRY_ROTATION_4 | SYMMETRY_GLIDE_DIAGONAL) /*| SYMMETRY_GLIDE_HORIZONTAL_QUARTER */
#define PLANEGROUP_P3 (SYMMETRY_TRIAD)
#define PLANEGROUP_P3M1 (SYMMETRY_TRIAD | SYMMETRY_MIRROR_DIAGONAL)
#define PLANEGROUP_P31M (SYMMETRY_TRIAD | SYMMETRY_MIRROR_HORIZONTAL)
#define PLANEGROUP_P6 (SYMMETRY_TRIAD | SYMMETRY_CENTRE)
#define PLANEGROUP_P6MM (SYMMETRY_TRIAD | SYMMETRY_CENTRE | SYMMETRY_MIRROR_VERTICAL | SYMMETRY_MIRROR_HORIZONTAL)
typedef enum {
SYMFLAG_NONE = 0,
SYMFLAG_PHASES_KNOWN = 1<<0,
SYMFLAG_PHASES_CALC = 1<<1,
} SymFlags;
/* Functions */
extern struct struct_atomicmodel *symmetry_generate_equivalent_atoms(struct struct_atomicmodel *model, size_t j, ModelTarget target);
extern ReflectionList *symmetry_generate_equivalent_reflections(Symmetry sym, signed int h, signed int k, signed int l);
extern ReflectionList symmetry_reduce(ReflectionList *input, Symmetry sym);
extern double symmetry_symmetrise(ReflectionList *input, Symmetry sym, SymFlags flags); /* Returns R_sym */
extern const char *symmetry_decode(Symmetry sym);
extern Symmetry symmetry_encode(const char *symmetry);
extern void symmetry_centricity(ReflectionList *reflections, unsigned int i, Symmetry sym, SymFlags flags);
extern void symmetry_symmetrise_array(fftw_complex *in, signed int width, signed int height, Symmetry sym);
#endif /* SYMMETRY_H */
|
