MCE - programs for electron densities visualization

API was used for all codes on this WWW

News:

26.11.2003 MCE MFC updated to version 1.26 - handled a bug in graphic, implemented support for GSAS .GRD data files

23.9.2003 Corrected the link for VB beta 7 version download

30.7.2003 MCE MFC updated to version 1.25 (debugged bonds drawing), MCE_CAVE for PC and IRIX made public for download

31.3.2003 MCE MFC updated to version 1.24. POVRAY support, several bugs handled, better CRYSTALS script added ...

31.1.2003 Updated MCE MFC version to 1.17 (handled bug in image save, background color setup added, CRYSTALS configuration scripts added)

23.12.2002 Released first MFC based version of MCE code. WWW redesigned into 3 section supporting the MFC, Visual Basic and Virtual Reality version of the code ....

11.12.2001 MCE VR ver 11 - a virtual reality version added for download.

20.11.2001 See the comments for proper use of beta 7 (the , versus . problem)

15.5.2001 Experimental port of this code for Linux and SGI based on GLUT library is available.
E-mail the author for details. The work on a version for the CAVE virtual reality device have started
in cooperation with J. Keppler university Linz.

10.1.2001 The work on this project is now supported by the grant number 203/01/0700 Grant Agency of Czech Republic

What is Marching Cube ELD (MCE) ?

MCE is a group of experimental program for 3D and 2D electron density map visualization. The software is mainly focused on visualization of ELD calculated from X-ray diffraction data of small molecules, but it will work for small proteins as well. It was tested under Windows 95, 98, NT 4 and Win 2000. Glut based VR version works under Linux and IRIX.

Integration with different crystallographic packages.

Oxford CRYSTALS

All programs are able to read the result of Oxford CRYSTALS package slant fourier map and voids map calculation. The old Visual Basic version of MCE should be installed in C:\Program Files for automatic integration into CRYSTALS environment. The path for MCE access are located in following CRYSTALS scripts: slant.scp vcont.scp and xcont.scp. If you want to integrate the latest MFC/MCE version into CRYSTALS environment, place its files to MCE crystals subdiretory (typically C:\Wincrys\MCE) and replace the three scripts in Wincrys\Script by the version from MCE distribution. After correct installation , you will be able to directly launch MCE by the help of "Run 3D ELD Viewer" from the CRYSTALS Fourier map and Voids map menu:

SHELX/WinGX

The WinGX program is necessary for using the MCE with SHELXS. WinGX will prepare the correct ASCII input for MCE from the Maps->FOURIER MAP menu. You must download WinGX 1.62 beta version or higher. Proper export into a MCE compatible file (file with the .fou extension) could be achieved by checking the "Write MarchingCubes File" option on the Fourier map export panel. The result could be than opened by all MCE version:

GSAS

The latest version of MCE MFC (1.26) supports input from GSAS .GRD files. See GSAS manual for details.

Specific version of the MCE code:

	Most actual version based on C++ and MFC usage.
	MCE-CAVE code modified for the work with the CAVE device (CAVE Automatic Virtual Environment)
	Virtual reality version supporting several non usual devices (Head Mounted Display).
	Original version of the MCE code based on Visual Basic 6. It still has some futures not implemented in the latest C++ MFC based version.

Future development

Every comments are welcome. I want to make this program something like the protein crystallography code "O" for small molecules. If you need some new functionality E-mail me, I will put them on the wish list for future versions or I can help you with the source code modification. The program could be easily modified for visualization of other type of voxel maps, e.g. results of QM calculations, results of electron microscopy particle reconstruction e.t.c ....

Under development are following capabilities (ordered by priority):

1) Implementing in the MFC version all the futures supported by the old Visaul Basic version
2) Implementation of space group based atom generation in the code.
3) Toning the SGI version for CAVE virtual reality device
4) Support for ELD map walk through by the help of new
generations of Head mounted displays (VFX3D HMD already supported
in the MCE_VR version)
5) Implementation of space group based atom generation in the code.
6) Solid shaded surface visualization.

Let me know if you enjoy this program.

    Michal Husak
    Department of Solid State Chemistry
    Prague Institute of Chemical Technology
    Technicka 5
    166 28    Prague 6
     Czech Republic

[email protected]