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Changes in V4.5 and V5.5

The number of changes is too great to list individually; however. the most important are listed below:

New Features:

  1. New POV output option for stereo images based on new features in POV-Ray version 3.7 (which no longer require a specially modified version of POV-Ray).
  2. New command "x3d" to create VRML files in Web3D-compliant "X3D Classic VRML" encoding instead of plain VRML97.
  3. The "clear omit flag" option in the Parameters menu is now unset after successful application
  4. Added direct export of the structure image to a GIF file
  5. Modified the WIEN2k import filter to support file format changes introduced by WIEN2k_09
  6. MSMS-generated surfaces can now be colored according to atom type
  7. The number of dash/space segments in dashed bonds (default 5) can now be specified
  8. CIF import now supports space group declaration by IT number (space_group_IT_number, _symmetry_int_tables_number)
  9. Reading input files from an unwritable directory (or medium) is now supported (in the sense that the file is copied to a readable location before continuing)
  10. New command "mapslice" for generation of 2D sections from fourier maps at arbitrary angles, displaying either contours or color-coded images. A GUI has been added to set/alter the parameters.
  11. New output option for Asymptote input files (offering 3D PDF)
  12. New command "qvector" for specifying modulation wave vectors directly in the str file instead of importing them from CIF data.
  13. New output window for measured distances and angles
  14. Added reading of map files in the .xsf format used by XCrysDen (a format written by many "quantum chemistry" codes).
  15. Adjusted some windows so that they fit on the 1024 x 576 screen of a Netbook.
  16. New dialog window for Surface-related options
  17. New screen to generate "movies" from frames computed with differing phase angles for the modulation parameters.

Bugs Fixed:

  1. Correct conversion of stf map sections that contain negative coordinate regions
  2. Correct recognition of space group Fmmm in shelx files (was misinterpreted as cubic due to the LATT 4 instruction)
  3. Correct handling of the "transparency" attribute in the polyhedra menu
  4. Correct a Windows-specific bug that could lead to overwriting of map files when the structure file is saved
  5. Correct potential loss of color information during the conversion from spheres to ellipsoids
  6. OpenGL "picking" for object deletion did not work in all cases
  7. Fixed memory management issues in the cavities code (voids mode 1)
  8. Ellipsoid orientation was incorrect for fourfold symmetric sites in tetragonal spacegroups
  9. Fixed an error in the ideal tetrhedral angle used in calculating angle variance.
  10. Fixed a problem with the eigenvalues for some ellipsoids of revolution on Windows. The cube root routine failed when the input was negative.

Please send comments to Larry Finger, Martin Kroeker, or Brian Toby.