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
108
109
110
111
112
113
114
115
116
117
|
/*
* cell_check.c
*
* Check that unit cells work correctly
*
* Copyright © 2012 Thomas White <taw@physics.org>
*
* This file is part of CrystFEL.
*
* CrystFEL is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* CrystFEL is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with CrystFEL. If not, see <http://www.gnu.org/licenses/>.
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdlib.h>
#include <stdio.h>
#include <stdarg.h>
#include <fenv.h>
#include <cell.h>
#include <cell-utils.h>
int main(int argc, char *argv[])
{
int fail = 0;
struct quaternion orientation;
UnitCell *cell;
double asx, asy, asz;
double bsx, bsy, bsz;
double csx, csy, csz;
double asmag, bsmag, csmag;
double als, bes, gas;
double ax, ay, az;
double bx, by, bz;
double cx, cy, cz;
cell = cell_new_from_parameters(27.155e-9, 28.155e-9, 10.987e-9,
deg2rad(90.0),
deg2rad(90.0),
deg2rad(120.0));
if ( cell == NULL ) return 1;
orientation = random_quaternion();
cell = cell_rotate(cell, orientation);
cell_get_reciprocal(cell, &asx, &asy, &asz,
&bsx, &bsy, &bsz,
&csx, &csy, &csz);
asmag = sqrt(pow(asx, 2.0) + pow(asy, 2.0) + pow(asz, 2.0));
bsmag = sqrt(pow(bsx, 2.0) + pow(bsy, 2.0) + pow(bsz, 2.0));
csmag = sqrt(pow(csx, 2.0) + pow(csy, 2.0) + pow(csz, 2.0));
als = angle_between(bsx, bsy, bsz, csx, csy, csz);
bes = angle_between(asx, asy, asz, csx, csy, csz);
gas = angle_between(asx, asy, asz, bsx, bsy, bsz);
STATUS("Separation between (100) planes = %5.2f nm\n", 1e9/asmag);
STATUS("Separation between (010) planes = %5.2f nm\n", 1e9/bsmag);
STATUS("Separation between (001) planes = %5.2f nm\n", 1e9/csmag);
STATUS("Angle between (100) and (010) planes = %5.2f deg\n",
rad2deg(gas));
STATUS("Angle between (100) and (001) planes = %5.2f deg\n",
rad2deg(bes));
STATUS("Angle between (010) and (001) planes = %5.2f deg\n",
rad2deg(als));
cell_free(cell);
cell = cell_new();
if ( cell == NULL ) return 1;
cell_set_reciprocal(cell, asx, asy, asz, bsx, bsy, bsz, csx, csy, csz);
cell_print(cell);
cell_get_cartesian(cell, &ax, &ay, &az,
&bx, &by, &bz,
&cx, &cy, &cz);
STATUS("Cell choice 1:\n");
cell_set_cartesian(cell, ax, ay, az,
bx, by, bz,
cx, cy, cz);
cell_print(cell);
STATUS("Cell choice 2:\n");
cell_set_cartesian(cell, bx, by, bz,
-ax-bx, -ay-by, -az-bz,
cx, cy, cz);
cell_print(cell);
STATUS("Cell choice 3:\n");
cell_set_cartesian(cell, -ax-bx, -ay-by, -az-bz,
ax, ay, az,
cx, cy, cz);
cell_print(cell);
return fail;
}
|
