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
|
.\"
.\" check_hkl man page
.\"
.\" Copyright © 2012 Thomas White <taw@physics.org>
.\"
.\" Part of CrystFEL - crystallography with a FEL
.\"
.TH CHECK_HKL 1
.SH NAME
check_hkl \- calculate figures of merit for reflection data
.SH SYNOPSIS
.PP
\fBcheck_hkl\fR [\fIoptions\fR] \fB...\fR \fIfile.hkl\fR \fB-p\fR \fIcell.pdb\fR
.PP
\fBcheck_hkl --help\fR
.SH DESCRIPTION
check_hkl calculates figures of merit for reflection data, such as completeness and average signal strengths, in resolution shells. check_hkl accepts a single reflection list in CrystFEL's format, and you must also provide a unit cell (in a PDB file).
.SH OPTIONS
.PD 0
.IP \fB-p\fR \fIunitcell.pdb\fR
.IP \fB--pdb=\fR\fIunitcell.pdb\fR
.PD
Specify the name of the PDB file containing at least a CRYST1 line describing the unit cell.
.PD 0
.IP \fB-y\fR \fpointgroup\fR
.IP \fB--symmetry=\fR\fIpointgroup\fR
.PD
Specify the symmetry of the reflections.
.PD 0
.IP \fB--sigma-cutoff=\fR\fIn\fR
.PD
Discard reflections with I/sigma(I) < \fIn\fR. Default: -infinity (no cutoff).
.PD 0
.IP \fB-p\fR \fIunitcell.pdb\fR
.IP \fB--pdb=\fR\fIunitcell.pdb\fR
.PD
Specify the name of the PDB file containing at least a CRYST1 line describing the unit cell.
.PD 0
.IP \fB--rmin=\fR\fI1/d\fR
.PD
Fix the lower resolution limit for the resolutions shells, as 1/d in m^-1.
.PD 0
.IP \fB--rmax=\fR\fI1/d\fR
.PD
Fix the upper resolution limit for the resolutions shells, as 1/d in m^-1.
.SH AUTHOR
This page was written by Thomas White.
.SH REPORTING BUGS
Report bugs to <taw@physics.org>, or visit <http://www.desy.de/~twhite/crystfel>.
.SH COPYRIGHT AND DISCLAIMER
Copyright © 2012 Deutsches Elektronen-Synchrotron DESY, a research centre of the Helmholtz Association.
.P
check_hkl, and this manual, are part of CrystFEL.
.P
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.
.P
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.
.P
You should have received a copy of the GNU General Public License along with CrystFEL. If not, see <http://www.gnu.org/licenses/>.
.SH SEE ALSO
.BR crystfel (7)
and
.BR compare_hkl (1)
|
