Changes in V4.2
Changes unique to
5.1The 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
4.2A 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
- 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
- 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
- Structural information may now be imported from
WIEN2K struct files.
- Atoms from SHELX input may be automatically
- Fourier extrema can be located with a keyboard
- 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
- 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
- The Linux program valgrind has been used to eliminate
a number of memory leaks and uninitialized data
- 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
- 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
- Labels, including the cell axes, may have their sizes
- A Windows installer has been implemented.
Please send comments to Larry Finger,
Kroeker, or Brian