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
|
/*
* post-refinement.h
*
* Post refinement
*
* Copyright © 2012-2021 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
*
* Authors:
* 2010-2019 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/>.
*
*/
#ifndef POST_REFINEMENT_H
#define POST_REFINEMENT_H
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdio.h>
#include "image.h"
#include "utils.h"
#include "crystal.h"
#include "geometry.h"
#include "symmetry.h"
enum prflag
{
PRFLAG_OK = 0,
PRFLAG_FEWREFL = 16,
PRFLAG_SOLVEFAIL = 17,
PRFLAG_EARLY = 18,
PRFLAG_DELTACCHALF = 19,
PRFLAG_BIGB = 20,
PRFLAG_SCALEBAD = 21,
};
extern const char *str_prflag(enum prflag flag);
extern void refine_all(struct crystal_refls *crystals, struct image **images,
int n_crystals,
RefList *full, int nthreads, PartialityModel pmodel,
int cycle, int no_logs,
SymOpList *sym, SymOpList *amb, int scaleflags,
const char *log_folder);
extern void write_gridscan(RefList *list, Crystal *cr, struct image *image,
const RefList *full,
int cycle, int serial, int scaleflags,
PartialityModel model,
const char *log_folder);
extern void write_specgraph(RefList *list, Crystal *crystal, struct image *image,
const RefList *full,
signed int cycle, int serial,
const char *log_folder);
/* Exported so it can be poked by tests/pr_p_gradient_check */
extern double gradient(Crystal *cr, int k, Reflection *refl,
PartialityModel pmodel);
extern void write_test_logs(Crystal *crystal, struct image *image,
const RefList *full,
signed int cycle, int serial,
const char *log_folder);
#endif /* POST_REFINEMENT_H */
|
