CrystFEL - Crystallography with a FEL ------------------------------------- Release notes for version 0.6.0 Copyright © 2012-2015 Deutsches Elektronen-Synchrotron DESY, a research centre of the Helmholtz Association. Authors: Thomas White Richard Kirian Kenneth Beyerlein Andrew Aquila Andrew Martin Lorenzo Galli Chun Hong Yoon Kenneth Beyerlein Karol Nass Nadia Zatsepin Anton Barty Cornelius Gati Fedor Chervinskii Alexandra Tolstikova Wolfgang Brehm Valerio Mariani Parker de Waal Takanori Nakane Keitaro Yamashita Oleksandr Yefanov 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 . Overview -------- The most important new features in this version of CrystFEL are: - Support for multi-event HDF5 files (e.g. CXI format as used by CXIDB) - geoptimiser: a new tool for precisely optimising the detector geometry - Removal of beam files / automatic determination of spot prediction parameters - whirligig: a new tool for finding clusters of similarly-oriented crystal snapshots, e.g. for finding "mini rotation series" in data from slow extrusion sample delivery methods. - Introduction of "CrystFEL unit cell files". These new features have individual sections below. In addition, there are many other new developments. See the ChangeLog or the changes page on the website for more details. There were, of course, the usual large number of smaller refinements and bug fixes. Support for multi-event HDF5 files ---------------------------------- CrystFEL's handling of HDF5 files has been made much more flexible. Most importantly, it now offers the ability to handle HDF5 files which contain more than one event (frame). Until now, CrystFEL has required that each event be contained in its own file, which can place a lot of unnecessary strain on filesystems. Recent versions of Cheetah allow you to create larger files which contain many events each using the CXI format (see http://www.cxidb.org for more details). CrystFEL now supports this as well as almost any reasonable multi-event HDF5 layout. If you choose to continue using many small files, you should not notice much difference. However, some small updates will be required. Firstly, indexamajig's "-e" and "--image" command-line parameters have been removed. Instead, you need to edit your geometry file and add a line such as this near the top: data = /data/rawdata Geometry files now contain all the information needed to interpret the contents of the HDF5 files as a physical setup, including the photon energy. Beam parameter files have been removed. See below for more information about this. When using multi-event files in CXI format, the peak lists are read differently. Use --peaks=cxi to retrieve peak lists from CXI files. hdfsee has been extended to support multi-event files, including navigation between events. You should always provide a geometry file on the command line, otherwise it won't know how to interpret the contents of your HDF5 file. A new tool in CrystFEL 0.6.0, list_events, is provided to simplify the process of creating lists of individual events. However, most users will simply be able to list the multi-event filenames themselves in the input to indexamajig, which will then process all of the events in the file. See "man indexamajig" and "man list_events" for more details. Finally, it may be necessary to update your check-near-bragg and check-peak-detection scripts. Simply make a fresh copy from the CrystFEL "scripts" folder or download them from the website. geoptimiser: a tool for optimising the detector geometry -------------------------------------------------------- CrystFEL 0.6.0 introduces a new tool, geoptimiser, for optimising the detector geometry. You simply give it a stream containing indexing results obtained with the approximate geometry, and it gives you a refined geometry. It can refine panel translations, rotations and camera lengths. To use geoptimiser, you need to add some extra information about the mechanical construction of your detector. This is used to constrain the refinement appropriately, for example to ensure that panels which share sensor silicon do not move relative to one another. If you're processing CSPAD data, you can simply copy all the rigid_group lines from one of the CSPAD geometry file examples (folder doc/examples) into your own geometry file. Refer to "man geoptimiser" and "man crystfel_geometry" for more information. Removal of beam files / automatic determination of spot prediction parameters ----------------------------------------------------------------------------- As of version 0.6.0, "beam files" have been removed completely. This should simplify usage for most people and remove a lot of ambiguity. Programs which need X-ray beam parameters, such as pattern_sim, now have additional command- -line arguments to provide them. indexamajig now determines these parameters automatically for the purposes of spot prediction. We are interested in feedback about the automatic spot prediction parameter determination. If it appears not to work well for you, you can restore the old behaviour by using the new command-line options for indexamajig: --fix-profile-radius, --fix-bandwidth and --fix-divergence. Simply set these parameters to the values you had in your old beam file. The photon energy, or information about where to get it, now needs to be in the geometry file. This can be done with a line like this: photon_energy = /LCLS/photon_energy_eV or, for a fixed value: photon_energy = 8300 whirligig: a tool for finding "mini rotation series" ---------------------------------------------------- CrystFEL 0.6.0 introduces yet another tool, whirligig, which can be used for locating "mini rotation series" in the output from indexamajig. This might be used to perform an experiment similar to that described by Gati et al., IUCrJ 1 (2014) p87. In this initial version, whirligig finds runs of consecutive frames which contain crystals in similar orientations. It writes the corresponding filenames and event/crystal identifiers to log files, which might be useful for further analysis. This is the program described by Nogly et al., IUCrJ 2 (2015). Refer to "man whirligig" for usage information. Introduction of CrystFEL unit cell files ---------------------------------------- CrystFEL offers you the ability to index patterns using Bravais lattice information but without unit cell parameters, for example: "index these using only tetragonal primitive lattices, but any parameters". However, it's awkward to give this information using a PDB file: you essentially have to "trick" it into interpreting the parameters correctly, then throw away the parameter information. Version 0.6.0 of CrystFEL introduces a new way of specifying unit cell information. These new unit cell files look like this: CrystFEL unit cell file version 1.0 lattice_type = cubic centering = I a = 66.2 A b = 66.2 A c = 66.2 A al = 90.0 deg be = 90.0 deg ga = 90.0 deg In the event that you want to specify the lattice type information alone, you can simply omit the cell parameters: CrystFEL unit cell file version 1.0 lattice_type = tetragonal centering = P unique_axis = c Note that a unique axis must be specified for all types of cell where this makes sense, and can be omitted otherwise. This was done in the first example above, which is cubic and therefore has no unique axis. You can, of course, continue to use PDB files just like before. API changes ----------- The following changes have been made to the libcrystfel API: New functions: - The event API (see libcrystfel/src/events.h) - load_cell_from_file() - cell_has_parameters() - find_orig_panel() - crystal_{get,set}_num_implausible_reflections() were added - panel_is_in_rigid_group() - rigid_group_is_in_collection() - single_panel_data_source() - find_rigid_group_collection_by_name() - write_detector_geometry_2() - find_intersections_to_res() - sphere_fraction() - gaussian_fraction() - hdf5_read2() - check_path_existence() - get_peaks_cxi() - hdfile_get_value() - fill_event_list() - image_reflection_closest() - intmat_identity() - extract_f_from_stuff() Removed functions: - cell_set_cartesian_{a,b,c}() - cell_{get,set}_pointgroup() - twod_mapping() - get_value() Changed function prototypes: - record_image() - get_detector_geometry() - fill_in_values() - write_detector_geometry() - hdf5_write_image() - hdf5_read() - hdfile_set_image() - hdfile_get_string_value() - {get,set}_partial() - write_chunk() - prepare_indexing() and {dirax,mosflm,reax,grainspotter,xds}_prepare() beam-parameters.h was removed, and "struct beam_params" is now defined in image.h.