ChangeLogs
ChangeLogs for released versions are accessible from the menu on the left.
SVN commit messages for every revision since the last released version (1.7) follow:
Revision 1780- Fixed - Component data was incorrectly updated in disorder wizard, leading to loss of partition ID.
- Fixed - Precedence for Fortran-style power operator '^' was incorrect, leading to fails in generating UFF vdw terms.
- Updated test-uff_params.txt script.
- Fixed - Prefs controls for saved image quality were not linked.
- Fixed - Saving movies through GUI was broken since wrong numbers were passed to 'saveMovie' command.
- Fixed - Minor issue which meant that default locations were searched even if ATENDATA was set.
- Fixed - Bug in surface rendering which created many triangle artefacts inside enclosed volumes.
- Fixed - Silly crash in isEmpty() which was not handling properly NULL strings properly.
- Fixed - Nasty crash when running disorder builder on a generated scheme.
- Added PartitionData::contains() function to search for a specific cell.
- Fixed - Disorder builder now works properly with generated schemes.
- Removed copy constructor for PartitionData and implemented copy() function instead.
- Fixed - Wrong partition ID number was printed for components in disorder wizard.
- Fixed - Generated scheme information was not updated in Pores window.
- Model density is now calculated on-the-fly.
- Fixed - Model density was not updated after change of units in prefs.
- Added some atom types to oplsaa.
- Fixed - Newline not written when providing list of allowed combo box values.
- Fixed - Segfault related to incorrect folding and subsequent rebonding of atoms in periodic models.
- Fixed - New version of cldp-il forcefield specified 'lj' rather than 'ljgeom' for its van der Waals terms.
- Added better checking when adding atom to bonding cuboid.
- Added more descriptive output when invalid widget names / values are given.
- Fixed - Neodymium was listed as 'Ns' in elements data.
- Fixed - Atom typing immediately after disorder build was broken since atoms were not described after manual pattern construction.
- Fixed - Sphere partitioning scheme options were not displayed.
- Fixed - Partition data was not updated after modifying scheme options.
- Fixed - Some partitioning schemes tried to grab widget values as integers rather than doubles.
- Fixed - Forcefield loading now exits with error when an unrecognised element symbol is found.
- United atom forcefield types now store element data, and use a negative elementMass_ to distinguish between the these and normal types when returning the relevant element mass.
- Added ForcefieldAtom::isUnitedAtom() function, returning TRUE if the element mass has been explicitly set.
- Changed isEmpty() function in sysfunc.h to take const char* instead of char*.
- Replaced a few NULL string comparisons with calls to isEmpty(), since comparison operators in qbytearray.h seem to be breaking them.
- Fixed - Reduced mass counters in partitions were not reset between disorder runs.
- Updated PoresWidget.
- Adjusted parameters for 'createScheme' command.
- Updated manual - added new GUI images and pore builder / misc tutorials.
- Removed spcification of rough and fine grids from Partition, instead using new program-wide Prefs::partitionGridSize_ variable.
- Added 'partitionGrid' accessor to PrefsVaraible.
- Removed defunct Prefs::vdwScale_ variable.
- Fixed sio2.ff (message lines were in wrong format).
- Removed grid size specification from partition files.
- Improved layout of SelectWidget.
- Removed defunct calls to glNormal3d in GridPrimitive::createSurfaceMarchingCubes().
- Tidied code for display of Disorder builder partitions, and added code to display those from use of 'createScheme' as well.
- Fixed - Progress dialog was non-modal.
- GuiQt::processMessages() now uses overloaded QCoreApplication::processEvents() call with a 50 ms maxtime, in the hope of better performance.
- Removed Model pointer parameter from UnitCell::fold() routines.
- Updated UnitCell::fold() routines to use floor-based math.
- Added UnitCell::fold(Vec3
) function. - Updated Model::pack(), Model::foldAllAtoms() and Model::foldAllMolecules() to use Model::positionAtom() to set atom positions.
- ListItem::value() now returns a reference to the value rather than the value itself (useful when using Vec3 as the encompassed item).
- Added static UnitCell::foldFrac() member.
- Fixed - GridsWidget style combo displayed erroneous options list.
- Fixed - Some issues with GL_POINTS / GL_POINT mismatch in rendering.
- Added Primitive::plotCube().
- Added option to explicitly render internal volume of enclosed surface to Grid, and control in GridsWidget.
- Fixed - Shonky tab ordering in GridsWidget.
- Updated TODO and manual.
- Fixes to 'terminate' command.
- Finalised implementation of Model::growAtom().
- Added 'growAtom' command.
- Added complementary nBonds data for Atom::AtomGeometry.
- Renamed UnitCell::mimd() to UnitCell::mimVector(), and made argument ordering more consistent (now returns mim vector of r1 to r2).
- Removed old code from Atom::nextBondGeometry() and deleted associated old routines, replacing with new generic code for any geometry (nearly complete).
- Renamed CellVariable 'mimd' to 'mimVector'.
- Manual update.
- Added example ato model file (amorphous silica) and silica forcefield.
- Added Model::selectMarkedAtoms() function.
- Removed Atom::HAddGeom enum in favour of reusing Atom::AtomGeometry enum.
- Removed private Model::addHydrogens() and replaced with public Model::growAtom().
- Warning - Broken commit.
- Fixed - Image conditions for non-periodic models.
- Fixed - minimum image vector/distance routines now account correctly for particles far outside unit cell boundaries.
- Fixed - 'sphere' partitioning scheme still referred to old Dialog methodology.
- Fixed - 'selectLine' now correcly honors periodic boundaries, albeint in a horribly inefficient way.
- Added code for 'selectPores' and 'drillPores' commands.
- Properly implemented PoresWidget into GUI.
- Added placeholders for pore-creation functions.
- Update PoresWidget.
- Manual fully updated to contain capitalised command names, some old commands removed, and some missing commands added.
- Added Pores tool window (not yet functional).
- Removed 'created' member from DialogVariable.
- Dialog creation is now done from within a user-defined 'createDialog' function (if it exists) which is searched for in each defined Tree/Filter in a program.
- Fixed - Check widgets did not honour their starting values in dialogs.
- Updated filters to use modified dialog creation approach.
- Added 'showDefaultDialog' command.
- Updated README.
- Forcefields are now forcefully associated to models when typing.
- Fixed - Crash when removing a forcefield when related atom type labels were being displayed.
- Fixed - Errors now raised when parentheses are used in place of square array brackets, and vice versa.
- Fixed - Slow graphics performance (e.g.
- heavy inertia) on some graphics cards, caused by improper use of QPainter inside TCanvas::paintGL() - all drawing is now done inside TCanvas::paintEvent(), but paintGL declaration still exists (to call paintEvent) in order to retain renderPixmap functionality.
- Fixed - Slow graphics performance related to poor performance of glReadPixels.
- Storage of static image data for models disabled in this revision (perhaps permanently).
- Updated README.
- Forcefields are now forcefully associated to models when typing.
- Fixed - Crash when removing a forcefield when related atom type labels were being displayed.
- Fixed - Errors now raised when parentheses are used in place of square array brackets, and vice versa.
- Updated README.
- Fixed - Wrongful appearance of 'empty' dialogs.
- Minor tweak to dlpoly CONFIG import dialog title.
- Fixed - Use of global variables in partitions was broken since they were never executed (and initialised).
- Small fix to gamess filter.
- Fixed - Setting text in an edit widget was broken.
- Updated TODO.
- Fixed - TreeGui was returning integers instead of doubles for real widget values and limits.
- Fixed - TreeGuiWidget::addDoubleSpin was calling 'addIntegerSpin' rather than 'addDoubleSpin'.
- Fixed - Titles of custom dialogs were not set.
- Fixed - Generation of dummy terms was broken, resulting in an endless loop.
- Added extra option for dummy term generation in GUI, allowing terms to be added to all patterns.
- Doc update.
- Fixed - Scheme options dialogs now working.
- Partial Fix - Trying to set partitioning scheme options through the relevant button in the GUI caused immediate crash, since the partitionOptions function was not stored correctly.
- Fixed - Made optional 'left' and 'top' arguments to all widget creation functions part of a group, so either both or none must be specified (providing just one would lead to fine crashes).
- Updated/fixed ato filter.
- Fixed - Calls to WidgetVariable and DialogVariable 'addFrame' were trying to read wrong arguments.
- Changed all default widget extra widths to be zero.
- Added Prefs option, accessor, and CLI switch to allow dialogs to be shown even if the GUI is not yet running.
- Improvements and additions to ato filter.
- Fixed - Label widgets were being added to layouts in wrong position.
- Fixed - minor tweaks to dlpoly export dialogs.
- Fixed - Minimum widget heights are now set in custom dialogs.
- Tweaked spacer item to have minimum widget height.
- Fixed - Atom list was displaying x coordinate for both X and Y columns, and y coordinate for Z.
- Rewrote LineParser to have separate input and outputfile stream pointers, as well as cached stringstream for delayed writing of files through filters, for example.
- Fixed - Removed many explicit calls to defaultDialog execution, since this is not necessary.
- Removed search for 'defaultUi' function when Tree executes, since this is not necessary.
- More tweaks to gamess output filter.
- Tweaks to fix Windows build.
- Tweaked gamess filter to correctly write zmatrix output.
- Merging cmdgui branch back into trunk.
- Disorder wizard tweaked to recognise periodic systems in trajectory frames.
- Fixed - Grids accessor in ModelVariable was incorrectly using glyphs list when an array index was specified.
- Added 'shift' function to GridVariable.
- Rewrote part of Clipatom to be neated in use.
- Fixed - Copied/pasted atoms would not retain original id order.
- Fixed - Freeing of some widgets in AtenForm destructor was causing crash on Mac/Windows systems.
- Tweaked cldp-il-2010.ff to fix mis-assignmend of SBT/SO3/SO4 types, ether/acetate carbons/oxygens, removed type 8 (HA), and made HC the general hydrogen applicable in any case.
- Updated AtomList window to give more control over viewed data, and also allowing charge and atomtype to be viewed.
- Some tweaks and fixes to cldp-il-2010.ff.
- Tweaked output and convergence checking for SD and CG minimisers.
- Added new version of CLDP ionic liquids forcefield (cldp-il-2010.ff).
- Added library of ionic liquid fragment ions.
- Fixed - Severe bug which, when closing the main GUI window, would cause all saved models to be overwritten by the current visible model instead of the correct data.
- Removed some left-over debug output from Pattern::findRings().
- Fixed - Obscure bug where ring detection for a pattern failed if the first atom had less than two bonds.
- Added possibility to use '==' as equal to operator in NETA grammar.
- Added better error-reporting/checking when parsing NETA descriptions.
- Fixed - Probing of files to determine format was broken for string searching.
- Fixed - Vibrations would sometimes not be generated.
- Fixed - scripted movie generation was broken because of bad dialog options and no checking for NULL auto-generated filenames.
- Tweaked Dnchar::get().
- Fixed - Strings were not searched correctly in Aten::probeFile().
- Moved Gaussian03 logfile import from g03 to gaussian filter, and removed g03 filter file.
- Correction to previous commit - added support for SIESTA XV files.
- Added support for Quantum-Espresso XV files.
- Updated Gaussian filter with better polar function definitions for 631G, 6311G, D95, and D95V basis sets, and added Symm option.
- Added 'hidden' widget option.
- More partial implementation of scripted movie saving.
- Added variable members and methods to Aten to allow saved images to be redirected to custom filenames.
- Partial implementation of saving of scripted movies.
- Finalised implementation of MC accessor (aten.mc.
). - Fixed - Previous/next model menu actions were both broken, and not updating the main view.
- Partial implementation of MC accessors.
- Minor doc update.
- Updated commit script.
- Recommit to fix versions.
- Updated TODO.
- Added more control over recovery phase in DIsorder builder through GUI.
- Implemented alternative recovery method in Disorder builder to promote better configurations.
- Tweak to commit script.
- Doc update.
- TODO update.
- Fixed - PDF manual was incomplete thanks to Word 'feature'.
- Fixed - Forcefield saving was slightly temperamental due to use of global ffparser object.
- Fixed - DLPOLY FIELD import filter was creating cos3 torsions incorrectly as cos form.
- Removed some debug output.
- Fixed - Fragment is no longer ghost-drawn after exiting mode.
- Tweaked some default element colours (Ca-Cr).
- Fixed - cif filter now recognises atom_site_label in the absence of atom_site_type_symbol.
- Removed some debug output from cli.
- Fixed - Console-mode handling of widget values now works correctly, but some features (mostly widget-widget relationships) are not accounted for.
- Fixed - Running in console mode, setting filter options was broken.
- Fixed - Model save state was sometimes incorrectly determined since wrong logs were set on redo.
- Updated changlogs and deleted some defunct files from repo.
- Beta version bump to 1.8.
- Removed xml header from several ui files.
- Minor doc update.