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BALLView... Although a large number of tools for the three-dimensional visualization of molecular structures exists, it often proved convenient to tailor a visualization tool specifically for a certain purpose. In BALL, we chose two complementary approaches. First, we wanted to give the user the full flexibility of a visualization framework, knowing very well that the development of such a user interface is a very time-consuming process. Second, we wanted to offer a very simple, albeit less powerful, interface that allows the user to concentrate on the core problem at hand and handle all visualization issues with as little overhead as possible.
The visualization component of BALL, BALLVIEW, is based on the GUI toolkit QT and on OpenGL for three-dimensional rendering. It provides an extensive set of classes for the visualization of three-dimensional geometric objects, molecules (using a wide variety of models), and surfaces. The BALLVIEW classes are QT widgets that may be integrated into any QT application. There are widgets for 3D structure viewers, for the visualization of one- and two-dimensional NMR spectra, ready-made dialogs for reading and writing molecular structures, and many more. Hence, the user's main task is the "wiring" of these components, i.e. implementing the interaction of these classes. Many more features.
Version 1.4.0:
- 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)
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