Changes in V5.1 and V4.2 Released 8/17/2005
- 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 GSAS, JANA2000, WIEN2k, VASP, or FullProf.
- 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.
- A new shell for V4.2 that is common to all platforms has been written using FLTK.