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
|
/*
* cell-utils.h
*
* Unit Cell utility functions
*
* Copyright © 2012-2021 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
* Copyright © 2012 Lorenzo Galli
*
* Authors:
* 2009-2020 Thomas White <taw@physics.org>
* 2012 Lorenzo Galli
*
* 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/>.
*
*/
#ifndef CELL_UTILS_H
#define CELL_UTILS_H
#include <gsl/gsl_matrix.h>
#include "cell.h"
#ifdef __cplusplus
extern "C" {
#endif
/**
* \file cell-utils.h
* Unit cell utility functions.
**/
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 void cell_print_oneline(UnitCell *cell);
extern void cell_print_full(UnitCell *cell);
extern UnitCell *load_cell_from_pdb(const char *filename);
extern UnitCell *load_cell_from_file(const char *filename);
extern void write_cell(UnitCell *cell, FILE *fh);
extern int cell_is_sensible(UnitCell *cell);
extern int validate_cell(UnitCell *cell);
extern UnitCell *uncenter_cell(UnitCell *in, IntegerMatrix **pC,
RationalMatrix **pCi);
extern int bravais_lattice(UnitCell *cell);
extern int right_handed(UnitCell *cell);
extern const char *str_lattice(LatticeType l);
extern LatticeType lattice_from_str(const char *s);
extern int forbidden_reflection(UnitCell *cell,
signed int h, signed int k, signed int l);
extern double cell_get_volume(UnitCell *cell);
extern double lowest_reflection(UnitCell *cell);
extern int compare_cell_parameters(UnitCell *cell, UnitCell *reference,
const double *tols);
extern int compare_cell_parameters_and_orientation(UnitCell *cell,
UnitCell *reference,
const double *tols);
extern int compare_permuted_cell_parameters_and_orientation(UnitCell *cell,
UnitCell *reference,
const double *tols,
IntegerMatrix **pmb);
extern int compare_derivative_cell_parameters(UnitCell *cell, UnitCell *reference,
const double *tols, int csl,
RationalMatrix **pmb);
extern UnitCell *compare_reindexed_cell_parameters(UnitCell *cell_in,
UnitCell *reference_in,
const double *tols,
RationalMatrix **pmb);
#ifdef __cplusplus
}
#endif
#endif /* CELL_UTILS_H */
|
