changelog_1.1.1_1.2

BALLView Added:

• Ability to rename and sort representations
• Preview mode for representations e.g. in Rotate mode
• Volume rendering and colored planes e.g. for electrostatics
• Viewing volume can be reduced to a given cube size
• Capping planes
• A SMARTS matcher
• Improved rendering of transparent surfaces
• Improved Cartoon model and new Ribbon model
• Improved coordinate system
• Improved feedback for users: e.g. busy mouse cursor and statusbar entries
• Popup infos for e.g. atoms under the mouse cursor
• Widget for overview of atom values (e.g. atom type, charge)
• Molecular editing functionality
• History of PDB downloads
• Support for given PDB database URLs, e.g. for proxies/mirrors
• Support for field lines, vector grids and normalized grids
• Toolbars
• Ability to create screenshots larger than the screen size
• BALL documentation widget
• Menu entries for user defined Python hotkeys
• Python widget now
  • has its own script editor
  • supports completion and syntax highlighting
  • supports context sensitive help for BALL Python commands
• Mouse and keyboard inputs can be stored and replayed now; e.g. for demos, tutorials, tests
• Toon Drawing Mode for OpenGL
• Monitoring of molecular files for updates (e.g. for external simulations)
• Font can now be freely choosen

BALL Additions:

• Protein-protein docking code based on Fourier correlation (requires FFTW library)
• MMFF94 force field
• Processor for saturating atoms with Hydrogen atoms
• Small molecule database interface (FORMAT/DBInterface) allows the storage and retrieval of small molecules and their conformations in a relational database
• Quaternion RMSD optimizer (STRUCTURE/RMSDMinimizer) calculates the optimal transformation for a point set, similar to the Kabsch algorithm.
• A SMARTS matcher
• Kekulizer algorithms
• An interface to GAMESS to allow quantum mechanics calculations from BALL
• Support for Dunbrack's backbone-dependent rotamer libraries
• Further Python example scripts

Important changes: - Default behavior of ResidueChecker has changed: The overlap test for atoms is disabled by default, as it is too sensitive. The test for strongly overlapping atoms is usually sufficient and is still enabled by default.

• Default constructor of RotamerLibrary reads default rotamer library file (bbdep02.May.sortlib from Dunbrack) now
• Path is now a singleton
• DatasetControl now supports generic data types
• Renamed PrimitiveManager to RepresentationManager
• Persistence classes in VIEW/KERNEL were moved to CONCEPT
• Major cleanup of the Multithreading, Inter-Thread Communication and Messaging system
• A major rewrite of the code for molecule superposition

Installation Additions

• Simplified installation process under Microsoft Windows
• Autobuild script eases the installation process considerably
• Support for the PowerPC architecture

Changes: - Build process now requires GNU make for conditional compiling

• The file common.mak has been broken down into targets.mak and rules.mak
• configure now checks for the correct version of QT
• OpenGL extensions are now accessed through GLEW (OpenGL Extension Wrangler Library)