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author | Thomas White <taw@physics.org> | 2012-02-29 17:02:38 +0100 |
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committer | Thomas White <taw@physics.org> | 2012-02-29 17:02:38 +0100 |
commit | 073f9ca18dcb0ae11aae8358b9fb964ef2ae3f88 (patch) | |
tree | b1c6372202f3a3854fb44f160324a13844111e0f /doc/man/crystfel.7 | |
parent | f09527699de496a1079bd9063f2356677afe0c68 (diff) |
Documentation update
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diff --git a/doc/man/crystfel.7 b/doc/man/crystfel.7 new file mode 100644 index 00000000..751261fb --- /dev/null +++ b/doc/man/crystfel.7 @@ -0,0 +1,113 @@ +.\" +.\" CrystFEL main man page +.\" +.\" Copyright © 2012 Thomas White <taw@physics.org> +.\" +.\" Part of CrystFEL - crystallography with a FEL +.\" + +.TH CRYSTFEL 7 +.SH NAME +CrystFEL - data processing for FEL crystallography + +.SH DESCRIPTION +CrystFEL is a suite of programs for processing Bragg diffraction data acquired with a free electron laser in a "serial" manner. Some of the particular characteristics of such data which call for a specialised software suite are: + +.RS +Each crystal is used for only one exposure, and there is no oscillation, rotation nor a large bandwidth or divergence. Therefore, many or all reflections are partially integrated. +.PP +The crystals might be very small and the illumination highly coherent, leading to significant Fourier truncation effects on the detector. +.PP +Many patterns, numbering tens of thousands or more, are required, so high throughput automated processing is import. +.PP +The crystal orientations in each pattern are random and uncorrelated, which leads to special considerations during scaling and merging. +.RE + +CrystFEL includes programs for simulating and processing patterns subject to the +above characteristics. Four programs form the core of CrystFEL. They are: + +.IP \fBindexamajig\fR +Batch indexing, integration and data reduction program, which produces a "stream" containing the indexing and integration results for each diffraction pattern. + +.IP \fBpattern_sim\fR +A diffraction pattern simulation tool. + +.IP \fBprocess_hkl\fR +A tool merging intensities from many patterns into a single reflection list, via the Monte Carlo method. + +.IP \fBpartialator\fR +Full scaling and post-refinement process for accurate merging of data and outlier rejection. + +.PP +In addition, there is also: + +.IP \fBget_hkl\fR +A tool for manipulating reflection lists, such as performing symmetry expansion. + +.IP \fBpowder_plot\fR +A tool for the calculation of one-dimensional "powder" traces. + +.IP \fBcompare_hkl\fR and \fBcheck_hkl\fR +Tools for calculating figures of merit, such as completeness and R-factors. + +.IP \fBpartial_sim\fB +A tool for calculating partial reflection intensities, perhaps for testing the convergence of Monte Carlo merging. + +.IP \fBhdfsee\fR +A simple viewer for images stored in HDF5 format. + +.IP \fBrender_hkl\fR +A tool for rendering slices of reciprocal space in two dimensions. + +.PP +There is also a folder full of scripts for achieving many related tasks. + +.PP +CrystFEL mostly works with images stored in HDF5 format, unit cell data in PDB +format, and reflection lists in plain text format (i.e. not MTZ). There are +scripts for converting both ways between plain text reflection lists and MTZ +files. + +.PP +Please see the individual manual pages for the CrystFEL programs for detailed information. + +.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 +.PD 0 +Copyright © 2012 Thomas White <taw@physics.org> +.LP +Copyright © 2012 Richard Kirian <rkirian@asu.edu> +.LP +Copyright © 2012 Andrew Aquila <andrew.aquila@cfel.de> +.LP +Copyright © 2012 Andrew Martin <andrew.martin@desy.de> +.LP +Copyright © 2012 Lorenzo Galli <lorenzo.galli@desy.de> +.PD +.PP +Please read the AUTHORS file in the CrystFEL source code distribution for a full list of contributions and contributors. +.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 indexamajig (1), +.BR process_hkl (1), +.BR partialator (1), +.BR pattern_sim (1), +.BR partial_sim (1), +.BR compare_hkl (1), +.BR check_hkl (1), +.BR render_hkl (1), +.BR powder_plot (1), +.BR hdfsee (1), +.BR get_hkl (1), +.BR crystfel_geometry (1). |