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Molekel Changelog

What's new in Molekel 5.4.0.0

Oct 1, 2009
  • New features include:
  • Support for saving images bigger than 3d view window; doesn't require off-screen rendering support; works on any graphics card
  • Ability to freely move the bounding box used for computing orbitals and electron density surfaces; this allows to save time by restricting the computation to a specific volume of space
  • Context menu in workspace(tree) window for quick access to commonly used functions
  • Display style button + menu to quickly switch among styles
  • Display of animation sequence number in status bar
  • Other features of interest are better support for low-end cards and Vista with Aero which were partially implemented in version 5.3.1.
  • Fixed issues:
  • #675 - Display geometry number
  • #1091 - Context menu in tree view
  • #1074 - Density matix not computed for formats other than Gaussian
  • #1088 - #include directive missing
  • #1089 - wrong operator= in src/utility/shaders/Shaders.cpp
  • #1092 - Save images bigger than Molekel 3D view
  • #1094 - Wrong documentation URL
  • #1095 - View menu items always checked
  • #1096 - Save bounding box size
  • #1097 - Wrong display of "Ball & stick" menu item
  • #1098 - Show isosurface bounding box
  • #1099 - Move isosurface box center

New in Molekel 5.3.0.6 (May 8, 2009)

  • Added support for depth peeling for correct rendering of transparent
  • objects; requires an OpenGL 2.0 card and might not work properly on some
  • systems. Depth peeling paramters affecting rendering speed/quality of
  • transparent object can be set through the Display->View Properties
  • dialog.
  • Added plot of infrared and Raman spectra with PostScript and PDF output
  • Integrated with VTK 5.1 (cvs version since there is no official release yet).
  • Added support for anti-aliasing, disabled by default; can be enabled
  • through the Display->View Properties dialog.
  • It is now possible to change transparency and colors of orbital surfaces.
  • Added support for persistent settings in Electron Density Surface dialog.
  • Added new x-ray shaders that work properly with VTK 5.1.
  • Fixed bugs:
  • Add support for multi-molecule Gamess input
  • Cannot delete Connolly surface
  • Command line support
  • Error reading Molden molecular orbital data
  • Transparency not consistent for both orbital colors
  • (dependent on specific card/driver)
  • Animation runs after deleting the molecule
  • Feature request: start orbital index from zero
  • Settings not saved when closing window
  • Surface from Grid Data: Elapsed time report wrong
  • Cannot save animations with transparent SES