MarchingCubeELD 1.1 beta 7 1/ Input from fou with 0 atom correctly handled 2/ layer_limit_prests.txt could contain custom layer preset prameters for different situation Presets are activated in tha control panel ... 3/ forverd and baskward motion is now controled by "a" and "s" keys 4/ "x" "y" and "z" kyes force view from given axis direction as well as corresponding button in the Control panel 5/ "+" and "-" key inmediatly shift the 2D map in z direction (it change visible layer number) 6/ triangle statistick showes the scene complexity in About dialogue box MarchingCubeELD 1.1 beta 6 1/ More flexible atom parameters input form CRYSTALS - nessesery for compatibility with new CRYSTALS version having non-fixed number of parameters describing the atom MarchingCubeELD 1.1 beta 5 1/ Handled an POVRAY output bug generating cylinders with 0 lenght. 2/ Added progress bar witch shows ELD map generation progress. 3/ Program accept .GRD output files from the XD ELD map calulation system. MarchingCubeELD 1.1 beta 4b Debugged an OpenGL call error ELDmap_POVray_head.def contains more element definition (+element radius) Only one MCE_pov.pov file with all definitions is now generated as output. MarchingCubeELD 1.1 beta 4a the stereoscoscopic exe files were renamed to MCEHWStereo.exe (HW OpenGL stereo mode) and MCEInterlacedStereo.exe (interlaced stereo mode) (the reason was an non specific filename use in CRYSTALS Xcont.scp script) The corrected Xcont.scp is now the part of the distribution (you shud replace the original one in Wincrys\script subdirectory) MarchingCubeELD 1.1 beta 4 1/ The progame generates POVRAY MCE_pov.inc file for the raytracing. The headr file ELD_MAP_head.pov shuld be used for raytracing of the .inc file via POVRAY. Raytracing was tested with POVRAY 3.1 e. 2/ The code was recompiled under Visual Basic 6. I hope that this will improve the stability. MarchingCubeELD 1.1 beta 3 1/ It is possible to save the screen as an Targa image from the file menu 2/ The program could be run with two command line options -StereoHW -StereoInterlaced This option activate the stereo mode of the program. The StereoHW option is suitable for graphic cards witch have built in OpenGL stereoscopic buffering (Fire GL 1000 Pro, Oxygen GVX1 see www.stereographics.com for details). The -StereoInterlaced option is suitable for LCD glasses with line-blanking hardware (VrJoy, Iart Eye3D see www.stereo3d.com for details) and graphic cards witch can work in interlaced mode. This option will work on graphic cards without special stereo support. Stencil buffer in the OpenGL implementation is necessary. MarchingCubeELD 1.1 beta 2 1/ 2 D picking algorithm mode debugged, 2 D picking precision is X/100 in X direction and Y/100 in Y direction of the 2D grid .... 2/ Automatic peak deleting after new structure download debugged 3/ Resetting quad. rotation for new data debugged 4/ OpenGL version diagnostic in About frame added MarchingCubeELD 1.1 beta Changes: 1/ File menu added 2/ Help menu added 3/ Control panel menu added 4/ Color of the background is now adjustable (suitable for frame copy via the Alt-PrintScrn) 5/ Number of atoms is dynamically declared and therefor unlimited. It is restricted by the maximal number of bonds (100 000). 6/ 2 Dimensional map picking mode added , switch between the modes is done in control panel MarchingCubeELD 1.0 (first beta version) Changes: 1/ more flexible atom name input from ASCI file (1-4 atom name length accepted) 2/ The output from latest version of WinGX from Mr. Lous Farugia was successfully tested. It produce an ASCII (.fou) file in correct format. (Example WinGX_ASCI_test.fou ) The atom coordinates are Cartesian in this case. Cooperation with SHELX system could be achieved in this way. See flowing link for details: http://www.chem.gla.ac.uk/~louis/wingx/ 3/ and sample file with data input data structure description was added to distribution (InputDescription.txt , .fou) 4/ the viewing parameters were changed (to avoid molecule cat when zoomed) 5/ max. number of triangles forming the map was changed from 600 000 to 1 200 000. ( 400 000 limit for one layer). I hope that this will not make memory problem on some machines ( I use 64 M for testing). The 1 200 000 is probably big enough for any data, even proteins. Such an number of triangles will give about 1 fps on the best OpenGL HW accelerated machines. MarchingCubeELD alpha version 2 New futures: 1/ According to non stability of Microsoft OpenGL lib the Microsoft OpenGL was replaced by the SGI (opengl.dll) library. This lib have sometimes trouble to switch to the native HW OpenGL drivers. This lead to drastically increase in speed (if you have graphic card with OpenGL HW acceleration). Let me know if you observe this behavior. 2/ the program now accept input from .mt1 bin file (old CRSYSTALS version) + from .fou ASCI file (new CRYSTALS versions) 3/ you can associate the .fou and .mt1 files with the program or run it with the input filename as an command line parameter MarchingCubeELD alpha version MarchingCubeELD is a program written for visualization the output of SLANT Fourier calculation from the Oxford CRYSTALS LS refinement package. The name is derived from Marching Cube algorithm used for mapping 3D function. Program is written in VisualBasic 6. It use OpenGL commands for the graphic operations - therefore it can use HW graphic acceleration ( you need and graphic card with OpenGL ICD drivers). The complexity of the scene have some limits, I suggest to calculate the ELD map in a box about 5A x 5A x 6 layers with step about 0.2 A. The program accepts some commands from the keyboard: h - shows the Control Panel c - restore the centration of the scene Esc - end of the program a,z - move forward, back in the scene cursor keys - move the scene mouse + left key - rotate the scene mouse double click(left) - stop the motion It is possible to add new peaks into the 3D Fourier map : 1- chose only one 3D layer 2- click using the right mouse button on the place where you want to have the peak (the picking procedure is semi-intelligent and let you add peak only if the graphic elements in this place are suitable for placing new peak) 3- an file newatoms.dat contain fract coord of new peak is automatically created when you finish the program 4- the newatom.dat file could be read by CRYSTAL using this command sequence: #EDIT #USE newatoms.dat end Please send comments, list of required additional functions e.t.a. to husakm@vscht.cz . I can support other programs then CRYSTALS, but the output from this program must contain the same information as mt1 output from CRYSTALS. Let me know if you want to cooperate in this field. Michal Husak Dep. of Solid State Chemistry Prague Institute of Chemical Technology 166 28 Prague 6 Czech Republic