Changes in V4.5 and
The number of changes is too great to list individually; however. the
most important are listed below:
- 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).
- New command "x3d" to create VRML files in Web3D-compliant "X3D Classic VRML" encoding
instead of plain VRML97.
- The "clear omit flag" option in the Parameters menu is now unset after successful
- Added direct export of the structure image to a GIF file
- Modified the WIEN2k import filter to support file format changes introduced by WIEN2k_09
- MSMS-generated surfaces can now be colored according to atom type
- The number of dash/space segments in dashed bonds (default 5) can now be specified
- CIF import now supports space group declaration by IT number (space_group_IT_number,
- 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)
- 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.
- New output option for Asymptote input files (offering 3D PDF)
- New command "qvector" for specifying modulation wave vectors directly
in the str file instead of importing them from CIF data.
- New output window for measured distances and angles
- Added reading of map files in the .xsf format used by XCrysDen (a format
written by many "quantum chemistry" codes).
- Adjusted some windows so that they fit on the 1024 x 576 screen of a Netbook.
- New dialog window for Surface-related options
- New screen to generate "movies" from frames computed with differing phase angles
for the modulation parameters.
- Correct conversion of stf map sections that contain negative coordinate regions
- Correct recognition of space group Fmmm in shelx files (was misinterpreted
as cubic due to the LATT 4 instruction)
- Correct handling of the "transparency" attribute in the polyhedra menu
- Correct a Windows-specific bug that could lead to overwriting of map files
when the structure file is saved
- Correct potential loss of color information during the conversion from spheres to ellipsoids
- OpenGL "picking" for object deletion did not work in all cases
- Fixed memory management issues in the cavities code (voids mode 1)
- Ellipsoid orientation was incorrect for fourfold symmetric sites in tetragonal spacegroups
- Fixed an error in the ideal tetrhedral angle used in calculating angle variance.
- 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,
Kroeker, or Brian