Version History

BALL 1.0pre1: 23.12.2002

Additional platform:

• Windows (Microsoft Visual Studio .NET)

Bugs fixed:

• several bugs in the kernel
• PDB reader
• visualization

Added + improved:

• faster AMBER force field implementation
• faster kernel data structures
• molecular surface computation (really fast now)
• support for QT 3.X
• surface computations (including transparent surfaces) in MolView
• export of MolView scenes to PovRay
• coloring of surfaces w.r.t. grid data (e.g. electrostatic potential)

BALL 1.0b: 17.01.2002

Bugs fixed:

• Lots of stuff in Expression, HINFile, PDBFile
• some bugs in molview
• FragmentDB::AddHydrogensProcessor was basically reimplemented
• clean up of the NMR classes
• AutoDeletable did not work correctly due to a strange problem with multiple inheritance
• too many to count everywhere else...

Added + improved:

• first official support for the Python bindings (still experimental, though)
• QSAR: a trivial framework for the implementation of molecular descriptors
• File: allows the expansion of filenames to URLs (again)
• MDL MOL files and SD files
• SMILES parser (experimental)
• several chapters in the tutorial
• Solvent excluded surface should be much faster
• AMBER force field got some speedup for partially selected structures

Known, but not yet fixed:

• File and TCPTransfer occasionally show strange baehavior when retrieving files via the network
• XDR support does not work under Tru64/cxx -- call configure with "--without-xdr"
• String_test is really huge -- some compilers choke on it (internal stack overflow, virtual memory exhausted) -- we can't do much about that...

BALL 1.0a BF1: 30.07.2001

Bugs fixed:

• genericPDBFile: assigned incorrect element if the element columns did not contain a valid element symbol

• FileSystem: canonizePath expanded ../../ to .., thus leading to problems with relative paths for in File and derived classes (PDBFile, HINFile, etc.)
• APPLICATIONS/PB: Makefile used incorrect linker options correctly on Tru64
• configure: did not abort if neither gethostname, nor sysinfo were found (see unfixed bug below)
• FragmentDB::AddHydrogensProcessor caused a core dump for residues where only one reference atom was available (e.g. water)

Known, but not fixed:

• Expression does not evaluate all bracketed expressions correctly
• configure causes some problems on Tru64 (fails to find gethostname). Workaround: in BALL/source type "touch config/configure.in;make configure" and proceed as usual. The problem is probably somehow caused by some incompatibility between certain autoconf versions and some Tru64 header header files, but I couldn't nail it down yet...

Added, changed:

• ResidueChecker: checks for overlapping atoms and duplicate atom names in a residue
• Test for FileSystem
• Python support functional (though still experimental, requires a patched version of SIP-2.5pre4, available from the BALL website). Recommended for seasoned Python veterans only.
• BALL exceptions are know derived from std::exception
• added fragment for Zinc (ZN.db)
• The interface of GeneralException was slightly modified to achieve compatibility with the Python wrapper classes
• The interface of RegularData2D::getMinValue/getMaxValue has changed
• The interface of Object has changed (ever so slightly)
• Changed the GridIndex typed of RegularData2D and RegularData3D (towards a more consistent IF)
• The structure of ResidueChecker was modified to make way for a more modular design in the future

Additional bugs:

• no unknown bugs have been found

BALL 1.0a: 19.07.2001

Way to many changes to enumerate here....

BALL 0.95a: 05.05.2000

New: - tutorial (at least a beginning)

• support for Tru64 Unix with Compaq C++ 6.2, Solaris 8
• complete rewrite of the energy minimization part
• switching functions added for CHARMM and AMBER
• reaction field energy implemented (Poisson-Boltzmann code)
• new architecture with better modularity for MolVIEW
• new example application: PB - Finite Difference Poisson-Boltzmann Solver
• new website
• license terms

Simplified Handling of torsion angles

Nearly complete tests and documentation for all mathematical classes

Better testing.

Hundreds of pages of documentation added for the Reference Manual.

Minor improvements here and there.

BALL 0.9a: 18.01.2000

First public alpha release