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 More...
What's New
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)
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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
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