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Where can I download a fresh version of Tcl/Tk? In the file browser, select the log file corresponding to the graph that you want to reconstruct. Yes, select: Tools/SHELXC-graphics from the main menu of the HKL2MAP window. Is it possible to reconstruct the graphs made by HKL2MAP from a previous run? Thus simply open the HKL2MAP file with a text editor, check whether the top line contains the MacOS line:Īnd swap the uppermost lines, in case that the configuration does not fit your platform. However, Linux and MacOS X require different top lines to access the Wish (Tcl/Tk) interpreter. When you followed the README instructions (hkl2map-0.4.e-beta-read) of the downloaded tarball, you made the script executable.Why does HKL2MAP still refuse to work on my machine (MacOS vs. Made by the mail program (thanks to Bradley Ford for pointing this option) On some systems, you may also find a utility program called dos2unix or to repair the changes You may get away by deleting the last character of each line by the following unix-command: For hkl2map-0.4.e-beta-dist, wc should give the following result: May have added or removed something when saving the attachment. If you get an error message along the lines of ' : Bad interpreter', your mail-program.please check that you have Tcl/Tk with a version number equal or greater than 8.3:.
The first line should read: '#!/usr/bin/wish' or '#!/usr/bin/env wish', and the last line should be: 'focus. please check that the script was properly detached from the email.tutorial for version 0.1 (PDF,1.04 MBytes) FAQ.guide for version 0.3.a (PDF, 1.18 MBytes).HKL2MAP: a graphical user interface for phasing with SHELX programsĪ current tutorial can be found here (PDF, 1.48 MBytes) If you use HKL2MAP in you work, please cite the following publication: To use HKL2MAP, you need to have licenced versions of SHELXC/D/E and Coot in the executable path of your computer.
HKL2MAP now supports "live" display of SHELXE auto-tracing models while the iterative auto-tracing/density modification process is running. The current version (0.4.e as of June 2017) connects several programs from the SHELX-suite to guide the user from analysing scaled diffraction data (SHELXC), via substructure solution (SHELXD) and phasing (SHELXE) to displayingĪn electron density map (Coot).
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Running as a Tcl/Tk client, it is platform-independent, and in combination with the SHELX software it can be used on Linux as well as MacOS X platforms. The current state of the software is presented, with a description of the facilities available and of some of the underlying methods employed.HKL2MAP is a graphical user-interface for macromolecular phasing. The software is under rapid development, but has already achieved very widespread use within the crystallographic community. Recent developments have focused on providing tools for expert users, with customisable key bindings, extensions and an extensive scripting interface.
The software is designed to be easy to learn for novice users, which is achieved by ensuring that tools for common tasks are `discoverable' through familiar user-interface elements (menus and toolbars) or by intuitive behaviour (mouse controls). Furthermore, tools are provided for model validation as well as interfaces to external programs for refinement, validation and graphics.
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The program displays electron-density maps and atomic models and allows model manipulations such as idealization, real-space refinement, manual rotation/translation, rigid-body fitting, ligand search, solvation, mutations, rotamers and Ramachandran idealization. Coot is a molecular-graphics application for model building and validation of biological macromolecules.