July 2024

What's Changed

• Fix l25 display bug by @richardicooper in #276
• Avoid re-import of merged hkl data when solving structures in SHELXT by david watkin in #277

Full Changelog: v15.4.2...v15.4.3

June 2023

Fixed crash in summary file output if crystal colour string was too long.

May 2023

Updates to analysis plots.
Fix CRYSTALS version number in CIF output header
Allow > 1M reflections in input.
Various bug fixes.

v15.3.2 October 2021

Include VRFs for common PLATON alerts.
Add 'outliers' graph to analyse menu. Find data where abs(Fo-Fc)/sigmaW is large. Note "sigmaW" is 1/sqrt(w) - i.e. the sigma that would give rise to this weight if purely statistical weights were being used.
Update MCE version.
Synergy-S instrument added to L30.
Fix planar restraint template in editor.

v15.3.1 September 2021

Small fix to bond detection algorithm. Reverts bug introduced in March 2021.

v15.3.0 September 2021

This release fixes an OpenGL initialisation problem which affected Intel UHD graphics 620/630. It prevented popup labels and popup menus from appearing in the picture of the crystal structure.

v15.2.1

Switched fortran compiler to Intel oneAPI. Releases are now built using gh-actions. This is the first release using this compiler - please report any new (or old) bugs.

Changes since 15.0.1 (build 7809) May 2020

Switched to semantic version numbering (major.minor.patch). This is 15.2.1. The 7-character short SHA for the git commit is also included in the build to enable quick matching of version to the repository.
New startup dialog - lists recent dsc files, has quick access to workshop / demo files.
Prevent polygon selection in model from selecting hidden atoms
Flack and extinction now shown in info tabs in gui.
Added torsions to the CIF file.
Fix transformation of neutron data from res/hkl by shelx2cry.
Add quick script to allow manual translation and rotation of individual residues (usually molecules). Popup menu option.
Fix problem with update of twin information in gui panel.
Revert 2017 change to restraint derivative checks which could destabilize large refinements.
Fix problem with inexact fractions in transformation matrices when inputing HKL data.
Model now starts in ellipsoid view by default.

Cosmetic:

• fixed warn / error icon display, fixed transparency of bitmaps in dialogs, added tooltip to icons (not used yet).
• add units and greek symbols to information panel

November2020

15.0.2

Merge pull request #205 from ChemCryst/fix_for_repeated_scatt_factors…

Version 15.0.1

A patch to v15.0 (build 7809). Fixes some broken old urls, adds some new icons, new shortcut keys, quick access to import and export via toolbar.

Version 15

The CRYSTALS 15 (v7795) installer for Windows 7/10 is now available.

Please report problems. The version number refers to a specific snapshot of the source code enabling us to better identify and fix bugs.

Key changes between 14.6999 and 15.7795

This release of CRYSTALS has changed the way the software is installed, so that you don’t need administrator permission to install or run it.
If you have an old version of CRYSTALS installed, and you follow the prompt to uninstall it, it will require administrator permissions. If you do not uninstall the old version there may be duplicated information in different parts of the registry, but it should not prevent use of the software.

The new install structure brings CRYSTALS closer to best practice for installing applications on Windows, and as a result you can no longer find the application and examples in c:\wincrys\

While this will be distressing for users from the days of the command line, it shouldn’t affect point-and-click users very much. Application and supporting files can be found in

%LOCALAPPDATA%\Programs\crystals

and demo files are in

%APPDATA%\crystals\demo

If you need to access demo files or edit CRYSTALS scripts, you can paste the locations above into a Windows Explorer, or find shortcuts to both of these locations in the Windows start menu in the Crystals group.

Other changes since v14.6999 (July 2018):

 Added ‘cycle residue’ button to toolbar. Eases working with large structures. See: https://www.youtube.com/watch?v=sN7w-THNmTo
Added ‘cycle parts’ button to help visualise disorder parts: https://youtu.be/OoRm9J7hfjE?t=268
Added ‘restrain templates’ to list 16 editor. Work in progress, see demo here: https://www.youtube.com/watch?v=R3SHqKv9pCg
Improved refinement mode override for individual atoms. Video here: https://www.youtube.com/watch?v=sCTV4HN8RDk
Catch instabilities during matrix inversion, allow user to choose precision or speed in GUI
Improved undo structure dialog. Catch cases with lists marked as ‘in error’. Structure is shown automatically when selecting.
Reflections with a weight of zero are excluded from the total count.
Output files (listing, punch, mon) and many intermediate data files are now stored in subfolders of your working directory to keep it tidier.
Additional colours added to colour tables for atom types.
Removed dependency on CRYSDIR environment variable when launched from command line. Will override if set, but otherwise .exe location is used.
Sort deuterium with H in CIF formula.
Peak height slider added to find H dialog, use it to hide low density peaks. Improved usage with neutron H maps.
Slant Fourier dialog now computes default size limits which encapsulate the selected atoms.
Fix cell su issue when importing data from .ins files (and other bugfixes for edge cases in shelx2cry)
Fix sorting of data in Mogul dialog window (regression)
Fix reading of squeeze data from PLATON (regression)
Fix Cameron (regression)
Changed behaviour: if you click a link to a file in the working folder in CRYSTALS text window (e.g. publish.cif) it opens in Windows Explorer instead of the default application.
Upgraded MCE.
Text output simplified, especially SFLS.
Added Find and Replace dialogs to internal text file editor (e.g. for editing L12 and L16).
Updated icons.
Get WinGX location from the registry rather than environment variable.
Historically Fourier map units are scaled by 10.0 to give 10 x e-/A^3 (e.g. in MCE or MapView). Command line default remains same for compatibility, but the GUI difference Fourier dialog now uses a scale factor of 1.0
Added logging of file closures in .log file – easier to track which script or input file commands were from.
Shelx2cry will now automatically import hkl if given a path to a different folder.
Some renaming of CIF data items for filtered sets of data for compatibility with CheckCIF. All output is still present, comments in CIF explain the reasoning.
Added electron radiation type. Scattering factors (eight-term approximation) for electrons included L.-M. Peng (1999) Micron 30, 625-648.
Remember preference (per-structure) for refining occupancy of PARTS when using the Guide (saves unchecking box for every refinement setup).
Default CRYSTALS merge updated to ignore large outliers. Will effect some noisy datasets if they are re-imported. 
Fixed Invert structure option in Structure menu.
Fixed ‘change to uequiv’ popup menu 
Fixed ‘set Uiso’ popup menu item 
Many small bug fixes and improvements. Full commit history and changes at https://github.com/ChemCryst/crystals/