Release Notes for BALL 1.4

 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)