wiki:ReleaseNotes_1.4
Last modified 6 months ago

Release Notes for BALL 1.4

(Unreleased) BALL 1.4.2 (Changes since BALL 1.4.1)

  • Buildsystem:
  • Core:
  • BALLView:

BALL 1.4.1 (Changes since BALL 1.4.0)

  • 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 HashGrid?3
    • 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)

BALL 1.4 (Changes since BALL 1.3.2)

  • 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<Atom> (as AtomHashGrid)