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BALLView Changelog

What's new in BALLView 1.4.2

Oct 18, 2013
  • Buildsystem:
  • Fixed debug builds
  • Bundle a python installer for Windows
  • Improvements in packaging
  • Fixes for recent GCC and Clang versions
  • Improved dependency detection
  • Compile flags are now correctly exported
  • Core:
  • Fix Flourine being classified as a metal
  • Optimizations in Composite
  • Optimizations in SCWRLRotamerFile
  • Fixed compiler warnings generated by Clang
  • Build with libsvm >= 3.0
  • Add a DNAMutator class
  • Add an AmiraMesh? file parser
  • Fixed bugs and crashes in the FPT backend of the AssignBondOrderProcessor?
  • Use empty() instead of size() == 0 when checking for the emptiness of STL containers
  • Fix many memory leaks
  • Fix many uninitialized variables
  • Prevent loading the same plugin twice
  • Made MOLFile Parser compatible to Pipeline Pilot SDFs without fully padded lines.
  • Added missing dynamic library exports for various classes
  • Much improved PubchemDialog?
  • Fixed a nasty memory overlay caused by LineBasedFile?
  • Fixed compilation of the QuEasy? utilities
  • BALLView:
  • Fix crashes related with NULL pointer dereferenciation
  • Fix handling of UNC paths
  • Fix Povray export
  • Update the visuals of the PluginDialog?
  • Improvements in trajectory file handling. (Mainly .trr files can now be loaded into BALLView)
  • Python Bindings:
  • Minor fixes
  • Python bindings for SDGenerator and SmilesParser?
  • Fix the interfaces of MOL2File and XYZFile
  • Fix SIP warnings about deprecated annotations

New in BALLView 1.4.1 (Oct 18, 2013)

  • Buildsystem:
  • Better detection of installed libsvm and ASIO
  • Improved Windows installer generation
  • Fix compilation for GCC 4.6
  • Install a CMake configuration file for BALL
  • Improved Doxygen documentation
  • Core:
  • Parse and store PDB comments in a PDBInfo object
  • Added a peptide cap processor
  • Fixed PTE_::getElement(Position), it now returns Elements in order of their atomic number
  • Fixes for 64bit systems (mainly Windows related)
  • Updated PDB and DCD parser
  • Fixed MOL2Files with unknown Sybyl atom-types
  • Allow arbitrary whitespace delimiters in option files
  • Bugfixes in the QSAR component
  • Improvements in the NMR Component
  • Further elimination of throw specifiers
  • Fixed segmentation fault in HashGrid3
  • Bugfix for SecondaryStructureProcessor?
  • Better handling of UNC paths under Windows
  • Probably fixed solvent placement in periodic boundary conditions
  • HETATMs read from PDB are now flagged as such
  • Fix for SMBM bonds in MMFF94
  • Fixed various memory leaks
  • Fixed File::createTemporaryFilename(). It now generates different filenames during successive calls.
  • Fixed a bug in NumericalSAS.
  • Fixed possibly dangerous bugs in String.
  • BALL Debug builds work again
  • BALLView:
  • Editor for PDBInfo objects
  • Added a startup dialog to select the BALL_DATA_PATH
  • Add a widget for editing named properties
  • German translation improvements
  • Improved Python interpreter widget
  • Improved startup time by factor of about 2
  • ColorByGrid? finally works again
  • Fixes for reading electron densities
  • Fixed a crash concerning shortcuts
  • Fixed various memory leaks
  • Fixed orthographic projection mode not working on application startup
  • Updated PubChem? downloader (work in progress)

New in BALLView 1.4.0 (Dec 9, 2010)

  • Buildsystem:
  • Removed the old autotools based build system
  • Many fixes to the new CMake based build system
  • Visual Studio 2010 support
  • GCC 4.5 support
  • Core:
  • Added a linear algebra library (experimental)
  • Added support for reading BMRB files as used for NMR
  • Implemented chemical shift prediction (ShiftX like)
  • Added a NameConverter class to switch between atom naming standards
  • Support for reading Antechamber files
  • Added crystallographic data structures
  • Added NamedPropertyIterator
  • Extended QSAR code
  • Merged support for the MPI interface
  • Removal of the static atom attributes vector (prevents crashes resulting from certain usage patterns)
  • Rewrote the SDGenerator
  • Optimized memory footprint of HashGrid
  • Improved performance and memory footprint of SES generation
  • Introduced various convenience functions in core classes (System::getProtein, Protein::getResidueByID, ...)
  • Support for alternative location markers in PDB files
  • Support for crystallographic information in PDB files
  • Improved MOL2 parser (Correctly output SYBYL types)
  • Improved HBondProcessor
  • Added the SimpleDownloader class for easy file downloads.
  • Some fixes as suggested by Cppcheck
  • Made files non copyable/assignable
  • Deprecation of the BALL::List class
  • Removal of deprecated functions (NumericalSAS/SES and Quaternion)
  • Fixes in MMFF94 atom type assignment
  • Fixed various bugs in the SES surface generation
  • All unit tests pass under Windows and MacOS
  • Removal of dead code
  • Fixed many warnings
  • BALLView:
  • New IconLoader class
  • Improved icons in BALLView
  • Usability improvements in the edit mode
  • Beginning i18n/translation support
  • German
  • Chinese
  • Possibility to switch between orthographic/perspective projection
  • Better full screen code
  • Relayouting of many dialogs
  • Improved color buttons
  • Merging of duplicated widget code
  • Improved SDWidget
  • Improved PubChem download dialog
  • Improved downloading of e.g. PDB files
  • Support for transparent labels
  • Python:
  • Improved Bindings
  • Compatibility with new SIP versions
  • More python example scripts
  • Wrapped HashGrid (as AtomHashGrid)