(1) To significantly speed up the "Grow" functions of X-Seed. This has been on the cards for a very long time and is finally happening now. It is quite a lot of work because it involves rewriting the way that X-Seed stores and processes all of the atoms and symmetry elements internally. Therefore it may take a week or more for this to happen.

(2) Comprehensive testing for bugs/inconsistencies

(3) Putting together a tutorial using some routine and non-routine structures that will demonstrate the full range of capabilities of X-Seed

2018

Made a number of small changes, including:

1. Allow on-screen display of ellipsoid axes for isotropic atoms

2. Detect if SHELX fails and offer the user the "Reject" button only to get back to the interface

3. Try to save element settings on exit, but if this fails (due to user permissions problems), just exit anyway without complaining

4. Integrated links to manual, shortcuts, home page and SHELX home page into "Information" menu

5. Simplified "File" menu

2017/08/16 11:00 AM

1. Under atom settings in the POV-Ray control panel it is now possible to select a colour for the band around thermal ellipsoids.

2017/05/05 7:00 AM

1. Fixed problem that occurred on SOME WIndows 10 systems where moving the mouse pointer off the model display area caused a "Range Check Error".

2. Added support for a default temperature if no TEMP instruction present (see (Preferences" for where to set the default)

3. Added compile date to the title bar of the Main Window

2017/03/31 8:00 AM

Added "Unfix position" to edit atoms properties

2017/03/08 5:50 AM

1. Finally found and fixed the bug causing the space group to randomly get lost. This still needs some more testing (since it really was random) but I think the bug is gone now.

2. The "Cancel" button in the SHELX interface is now only visible when the instructions tab is active. Previously this caused a problem with some instructions being dropped when switching between the various SHELX programs.

2017/02/28 11:00 AM

Fixed minor bug relating to carry over of BASF instruction. Also fixed a problem with FMAP, GRID and PLAN instructions not being kept.

2017/02/24 05:10 PM

When running SHELXL, the "bad reflections" tab now includes resolution as a column

2017/02/19 10:15 PM

Added support for the SHELXL DISP command.

2017/02/18 10:55 PM

1. X-Seed makes an attempt to determine if any of the SHELX programs failed. If they have, then the "Accept" button will be greyed out. The reason for this change is that if you accidentally press "Accept" for a failed run then X-Seed will read a blank RES file and your structure is lost (but still in the history - i.e. the LOGX file). This shouldn;t happen now.

2. Added support for ABIN instruction. It will be read as an additional card and retained until you remove it. It has to be added manually to the INS file, either from within X-Seed or by some other means.

3. Added support for DFIX/DANG instructions that omit the esd, which is optional, according to SHELXL: DFIX d s[0.02] atom pairs If the esd was omitted from the INS file X-Seed will use 0.02 for s. So X-Seed will now read DFIX/DANG instructions with either 3 or 4 parameters but it will use the 4-parameter format when writing the INS file. X-Seed only supports DFIX/DANG instructions where a single atom pair is given - i.e. one DFIX or DANG instruction per atom pair.

2017/01/29 07:45 PM

Added a button to the "Grow" control panel that allows you to grow a fragment onto every atom that is currently unsaturated in terms of its linkages to symmetry-generated atoms.

2017/01/26 11:41 PM

Implemented showing parameters for historical SHELXS and SHELXD Also, you can either scroll through parameters only for historical runs (select "None" in Autoload panel), or you can scroll through the actual INS or RES files (check appropriate Autoload options). Note: any edits made to the last RES file will be lost, so it's better to do this before editing the model. Choosing to autoload RES files from the LOG file is a nice way to actually see the model progress with successive runs of SHELX

2017/01/26 12:16 PM

Added a control panel page to allow you access to the SHELX history. Each time you run one of the SHELX programs the INS, RES, LST and screen output text will be appended to a file called name.LOGX (where name is the base name of your structure files). Select "Display" on the main menu and then "SHELX History". If the LOGX file exists, X-Seed will display some key parameters extaracted from the LST file (only SHELXL list file supported at the moment) for the currently selected entry (i.e. Run #). You can use the up/down button to scroll through all of the runs in the LOGX file. For any of these entries, you can extract the INS or RES file by pressing the appropriate button.


NOTE: extracting an INS or RES file will overwrite the current INS or RES file in the folder without warning. Of course, the current INS or RES file in the folder will actually be the last entry of the LOGX file, but if you have used the GUI to edit the structure after the last SHELX run was accepted, these edits will be lost.

The purpose of this feature is to allow you to roll back to any of the previous SHELX runs (either as the INS input file or the RES output file). After some feedback from beta testers I will modify which parameters are displayed from the LST files.

2017/01/24 01:11 PM

Fixed an error in the module that reads a CIF file and extracts the RES and HKL files. This didn't work when the CIF file was in UNIX format, but X-Seed now converts it to DOS format and continues.

2017/01/24, 02:18 AM

1. Fixed longstanding bug in that X-Seed did not properly process some EQIV commands with fractions specified (e.g. -X,Y,Z+3/2 ended up as -X,Y,Z+32). This wasn't an issue before because X-Seed didn't carry these commands over, and neither did it use these symmetry operators. Now that X-Seed honours BIND, FREE, DFIX, DANG and HTAB commands, this really needed to be fixed.

2. Added support for NEUT command - took it out of the SHELXL shortcuts page and added it to the Crystal Data dialog. Tested it using a neutron data set and it seems to work. Of course you can get hydrogen atoms to go anisotropic if you include the NEUT command

2017/01/23, 11:19 PM

Added support for HTAB command: Run SHELX with the HFIX command and it will suggest new HFIX commands at the bottom of the RES file. X-Seed will then pick up these instructions and embed them in your next INS file.

Previous updates (i.e. before logging them here):

Added support for latest version of SHELX CIF files:
Go to "File", "Open File" and change file type to CIF. Read a CIF file and you will be presented with an RTF report and the option to extract the embedded INS and HKL files.

Added support for BIND, FREE, DFIX, DANG instructions. These should carry over from one SHELX run to the next.