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enCIFer Changelog

What's new in enCIFer 1.4

Aug 9, 2012
  • New Features:
  • There is now a quick link to the CCDC's CIF deposition and validation service.
  • Modifications:
  • Updated to the latest CIF dictionaries from IUCr.
  • More files listed in the "Recent Files" menu.
  • Bug Fixes:
  • The Crystal Data Wizard now sets the correct crystal system to 'trigonal' for rhombohedral structures with trigonal/hexagonal axes.
  • Within a session, enCIFer remembers the last-selected directory, for loading files.

New in enCIFer 1.3 (Aug 9, 2012)

  • New Features:
  • There is now a quick link to the IUCr CheckCIF/PLATON facility that may be used for an additional level of CIF checking.
  • The crystal data wizard has additional items for absolute configuration and physical properties plus a reminder about adding solvents to the recrystallisation method item.
  • All error, warning and remarks messages identify the relevant line number and can be double clicked to jump to the location. Previously this was only true for syntax related messages.
  • The check of _chemical_formula_weight against _chemical_formula_sum handles formulae containing fractional multipliers e.g. "C5.5 H12.5". Any failures to parse the formula are reported as warnings.
  • Added support for the 'su' type condition added in DDL 1.4.1 .
  • Modifications:
  • The minimal.cif and mandatory.cif files have been replaced by a single recommended.cif file containing all items likely to be useful when depositing structures with journals or the CCDC.
  • Invalid symmetry operators and duplicate atom labels are reported as warnings, previously these were only remarks.
  • The find and replace dialogs always stay on top of the editor windows and give a clear indication when nothing is found. Searching backwards automatically restarts from the end of the file.
  • When the order of columns is changed in the loop editor, column highlighting
  • is consistent.
  • Addition of duplicate columns in the loop editor is explicitly disallowed.
  • The publication wizard displays the number of authors.
  • Bug Fixes:
  • Deleting columns in the loop editor correctly updates the display to
  • match the adjusted CIF content.
  • Corrected problems on Windows XP where enCIFer would occasionally
  • fail to start.
  • Turning off toolbar text no longer causes a crash on Macintosh.
  • The crystal system suggested for trigonal, rhombohedral and hexagonal
  • space groups is correct.
  • Files containing HTML documents display the raw content rather than
  • attempting to render the HTML.
  • Splitting a cell in the loop editor works correctly in the last column.
  • The publication wizard no longer loses edits to author names if the user
  • returns to the previous page.

New in enCIFer 1.2 (Aug 9, 2012)

  • New Features:
  • DDL1.4 dictionaries in addition to the core CIF dictionary may now be loaded, and the dictionaries may be updated independently.
  • A dialog for merging data items from a template CIF into the current block has been added.
  • Data values may now be set by selecting a data name in the dictionary browser.
  • Line numbers may optionally be displayed in the editor window.
  • A backup CIF may optionally be saved when saving a CIF in the editor.
  • Help on error, warning and remark messages is now available by right-clicking on the warning message text.
  • Modifications:
  • The hard line length limit has been changed to 2048 for consistency with the CIF 1.1 specification. A soft line length limit of between 72 and 2048 characters may be set in the preferences, with a default limit of 80 (this was the CIF 1.0 limit).
  • The author page in the Publication Data Wizard has been simplified and more information on the correct format for author names has been added. The contact author is added automatically to the author page if there are no publication authors in the CIF.
  • The requested journal page in the Publication Data Wizard now prompts for the journal manuscript code.
  • In the journal and requested journal pages in the Publication Data Wizard, all journals are shown if the journal name is already selected.
  • The visualiser colours sub-menu (that is displayed when right-clicking in the visualiser display area) now shows a little blob of colour alongside each colour name, to make finding colours easier.
  • The default font is now fixed-width (Courier).
  • The text of some error and warning messages has been improved.
  • Bug Fixes:
  • It is now possible to open a CIF by dropping it onto the editor window as well as on the toolbar.
  • On double-clicking a duplicate data item warning message, both occurrences of the data item are now highlighted.
  • Remarks are generated for missing mandatory publication and/or crystal data for the first block if no matching block is found in the CIF.
  • A warning message is now generated if a mandatory data items file cannot be read.
  • The zoom in/out buttons in the editor no longer reset the view to the top of the CIF.
  • The Crystal Data Wizard icon is now greyed out correctly when the wizard is inactive.
  • The order of data items added by the Publication Data Wizard has been improved.
  • In the visualiser, the Contacts menu item has been removed from the context menus as it was inactive.
  • On UNIX, the nss.sh script for starting the help browser is now invoked from the distribution rather than using the current path.New Features:
  • DDL1.4 dictionaries in addition to the core CIF dictionary may now be loaded, and the dictionaries may be updated independently.
  • A dialog for merging data items from a template CIF into the current block has been added.
  • Data values may now be set by selecting a data name in the dictionary browser.
  • Line numbers may optionally be displayed in the editor window.
  • A backup CIF may optionally be saved when saving a CIF in the editor.
  • Help on error, warning and remark messages is now available by right-clicking on the warning message text.

New in enCIFer 1.1 (Aug 9, 2012)

  • New Features:
  • DDL1.4 dictionaries in addition to the core CIF dictionary may now be loaded, and the dictionaries may be updated independently.
  • A dialog for merging data items from a template CIF into the current block has been added.
  • Data values may now be set by selecting a data name in the dictionary browser.
  • Line numbers may optionally be displayed in the editor window.
  • A backup CIF may optionally be saved when saving a CIF in the editor.
  • Help on error, warning and remark messages is now available by right-clicking on the warning message text.
  • Modifications:
  • The hard line length limit has been changed to 2048 for consistency with the CIF 1.1 specification. A soft line length limit of between 72 and 2048 characters may be set in the preferences, with a default limit of 80 (this was the CIF 1.0 limit).
  • The author page in the Publication Data Wizard has been simplified and more information on the correct format for author names has been added. The contact author is added automatically to the author page if there are no publication authors in the CIF.
  • The requested journal page in the Publication Data Wizard now prompts for the journal manuscript code.
  • In the journal and requested journal pages in the Publication Data Wizard, all journals are shown if the journal name is already selected.
  • The visualiser colours sub-menu (that is displayed when right- clicking in the visualiser display area) now shows a little blob of colour alongside each colour name, to make finding colours easier.
  • The default font is now fixed-width (Courier).
  • The text of some error and warning messages has been improved.
  • Bug Fixes:
  • It is now possible to open a CIF by dropping it onto the editor window as well as on the toolbar.
  • On double-clicking a duplicate data item warning message, both occurrences of the data item are now highlighted.
  • Remarks are generated for missing mandatory publication and/or crystal data for the first block if no matching block is found in the CIF.
  • A warning message is now generated if a mandatory data items file cannot be read.
  • The zoom in/out buttons in the editor no longer reset the view to the top of the CIF.
  • The Crystal Data Wizard icon is now greyed out correctly when the wizard is inactive.
  • The order of data items added by the Publication Data Wizard has been improved.
  • In the visualiser, the Contacts menu item has been removed from the context menus as it was inactive.

New in enCIFer 1.0 (Aug 9, 2012)

  • Known Problems:
  • enCIFer is not supported on SuSE GNU/Linux versions 7.1 andabove.
  • enCIFer is not supported running via X-Windows emulation on Windows or Macintosh from a remote GNU/Linux or Solaris system.
  • Modifications:
  • Now use supplied MesaGL libraries for GNU/Linux version. This fixes certain visualiser display problems (e.g. missing atom labels, geometric measurements, white bonds) on some systems.
  • Disabled OpenGL direct rendering in Windows version, in order to fix problems that visualiser did not display correctly on some systems.
  • Bug Fixes:
  • Fixed bug on Windows 98/Me that the editor text was not always visible.
  • Fixed bug on Windows 98/Me that Recent Files menu was empty.
  • Fixed bug that enCIFer could hang or fail to show editor if invoked with a non-existent filename.
  • Now scans first 1000 rather than 100 lines of a file in order to determine whether it is a core cif.
  • Now reports error messages in log window if the visualiser cannot be displayed for a cif block due to problems with atom labels or similar.

New in enCIFer 1.0 Beta (Aug 9, 2012)

  • New Features:
  • Added help documentation and tutorials.
  • Added optional checks for the presence of required data items. Mandatory data items are listed in external text files, and remark messages are given if any of these data items are absent or unset in a data block.
  • Modifications:
  • Added a Tools menu comprising those functions included on the CIF Tools toolbar.
  • Error, warning and remarks messages are no longer added to the scrolling log window. Improved the summary message in the log to report separately the number of errors, warnings and remarks.
  • Bug Fixes:
  • When re-checking CIF, the last state of expansion of the error, warning and remarks boxes is now retained.
  • Fixed crashes when entering author name(s) in the Publication Data Wizard.
  • Fixed bug that warning triangles were not updated correctly for some cells when inserting or deleting cells in the loop editor.
  • Fixed bug that the 2x3 visualiser grid and icons could be shown when showing a single structure.
  • Fixed some keyboard shortcuts for consistency.

New in enCIFer 2.1 Pre Alpha (Aug 9, 2012)

  • Modifications:
  • There are now two wizard buttons. One starts the publication data wizard, the other the crystal data wizard. This means the journal and publication wizards can be used on the same block.
  • Data items not in the cif core dictionary are now distinguised by being shown in a darker blue (because some of the preferences have been renamed, you may need to reapply certain style changes).
  • Contact author details can be saved in the preferences and they will be inserted into the publication data wizard if there are no contact details in the cif file.
  • On closing cif file when only one editor window is open, an untitled file is now shown in the current editor window rather than the program exiting.
  • In the loop editor, the OK button is disabled whilst a cell is being edited, to prevent the last cell edit from being lost.
  • Bug Fixes:
  • Fixed bug that no error message was given for lines 81 characters long.
  • Find next/previous no longer get stuck on the current match.
  • Double-click in box view no longer moves to a data item in another block for items which are not set in the current block (i.e. are greyed out).
  • When using a wizard on the last block, comments at end of file should now remain at the end of the cif file.
  • In the publication data wizard, _publ_contact_author is now interpreted as well as _publ_contact_author_name and _publ_contact_author_address
  • In the crystal data wizard, _diffrn terms should be kept together in a block when inserted by the wizard.
  • In the crystal data wizard, _chemical_formula_sum is now recognised correctly.
  • Find and replace dialogs should now get focus automatically on UNIX.