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Changes in V4.2 and V5.1

Changes unique to 5.1

The graphical-user interface (GUI) has been improved. In particular, the edit screen for ellipsoids in V5.1 has been completely rewritten, and the user has the option of converting any ellipsoid into the equivalent sphere. Similarly, any atom represented as a sphere can be converted into an ellipsoid if the Uij's are available. As before, the POV and VRML views match the openGL diagram.

Changes unique to 4.2

A new version of the graphical shell for the command-line version of DRAWxtl has been written. With previous releases, there was a compiled version for Windows, and a Tcl/Tk version for Linux. Now all platforms use a compiled version that employs the same widget set that is used for V5.1.

Changes common to V4.2 and 5.1

  • Fourier contours may be plotted with either mesh or solid contours. The Fourier information may be input as fo and/or fc in SHELX list 3 or 6 format, or as a pre-computed map from FullProf, GSAS, JANA2000, VASP, or WIEN2k.
  • The graphics keyboard interface now allows labels and the vector triple to be repositioned by dragging them with a shift/left click operation.
  • Bond distances, bond angles and torsion angles may be calculated using keyboard shortcuts.
  • Atom and bond distance labels may be added using keyboard shortcuts.
  • Structural information may now be imported from WIEN2K struct files.
  • Atoms from SHELX input may be automatically labelled.
  • Fourier extrema can be located with a keyboard shortcut.
  • For those centrosymmetric space groups with two choices of origin, the programs alert the user that such a condition exists, and generate the appropriate 'xyzoff' command. In V5.1, the alert occurs in red text on the main window. In V4.2 it is added to the listing file.
  • The openGL view may be converted into an Encapsulated PostScript file without using any external program. This process can be very time consuming, but it offers a way to get high-quality output for hard copy without installing POV.
  • The Linux program valgrind has been used to eliminate a number of memory leaks and uninitialized data problems.
  • Several bugs in the interpretation of SHELX SYMM and LATT commands have been fixed.
  • The edit screen for ellipsoids in V5.1 has been completely rewritten, and the user has the option of converting any ellipsoid into the equivalent sphere.
  • Any atom represented as a sphere can be converted into an ellipsoid if the Uij's are available.
  • In previous versions a command to generate a sphere applied to all atoms that had the specified name. Now the command may be restricted to a particular atom such as C 1.
  • Atomic coordinates in special positions may be input in the form N/M as well as a decimal fraction, which is useful for positions such as 1/6 or 5/6.
  • The code for removing extraneous objects has been enhanced.
  • Labels, including the cell axes, may have their sizes changed.
  • A Windows installer has been implemented.

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