Documentation for mtz2hkl converter

Description

mtz2hkl is intended to facilitate the transition from refmac5 [1] refinement to shelxh or shelxl refinement. At high resolution refinement one often starts with refmac5 [1] and towards the end finishes with shelxh/ shelxl.

mtz2hkl is supposed to run with as little user interaction as possible and in the ideal case creates an HKLF 3 or HKLF 4 file from just the filename.

The input file should be the mtz-file that refmac5 [1] refines against.

To reference this program, please cite T. Grune: "mtz2sca and mtz2hkl: facilitated transition from CCP4 to the SHELX program suite"

Availability

mtz2hkl is currently availably as static linux binary as well as source code. Binaries for other platform may become available in the future. Users of this program are encouraged to send me a copy if they compiled it on a platform/ architecture not present on the download page.

The latest version is 0.3. As opposed to version 0.1, this version supports conversion of file without an RFREE-flag. This is probably only useful for developers. Also the finding of the SIGMA column label of the data label has been improved to also convert files where the DATA column is not directly followed by the SIGMA column.
The difference to version 0.2 is the '-2' option which allows to convert amplitudes back to intensities. I would, however discourage its use and let shelxl deal with amplitudes instead.

Available download links for mtz2hkl
OS Platform File md5 message digest
Linux x86 mtz2hkl_elf32_x86 1b40d79b59ca9463abe6e9f381baef80
source n/a mtz2hkl_v0.3.tar.gz d44914e87579de84ff46b092a0353fa3
Mac OS X (*) Snow Leopard mtz2hkl_osx_snow_leopard_intel64 1cb344e9cc6225e3279e50240d3b747b

(*) This binary for Mac OS X was compiled and kindly provided by Kip Guja

The static binary is linked against the gpp4 library

The source code contains a 00Readme file with short instructions and a Makefile that expects the environment variable GPP4 to point to the installation directory of the gpp4 library. Compilation should also work with GPP4 pointing to $CCP4 in case ccp4 is installed.

Documentation

hm, I haven't written the documentation, yet. A help text with usage instructions is available if you execute the binary without any parameters.

Acknowledgments

I would like to thank M. Sevvana and C. Schlicker for test data files and M. Sevvana for bug reports.


References

  1. G.N. Murshudov, A.A.Vagin and E.J.Dodson, Refinement of Macromolecular Structures by the Maximum-Likelihood Method, Acta Cryst D53, pp. 240-255

Tim Gruene

Last modified: Fri Sep 27, 2013 02:52PM