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Changelog

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Changelog for the development version of BALL and BALLView 1.2
Added:
- MMFF94 force field
- Protein-protein docking code based on Fourier correlation (requires FFTW library)
- An interactive user interface for docking algorithms
- Molecular Editing functionality
- Processor for saturating atoms with Hydrogen atoms
- Support for field lines, vector grids and normalized grids
- Volume Rendering and colored planes e.g. for electrostatics
- Projection of e.g. electrostatics on a sphere
- Toolbars in BALLView
- Storing and replay of mouse / keyboard inputs; e.g. for demos, tutorials, tests
- Abilitiy to create screenshots larger than the screen size
- Widget for overview of atom values (e.g. atom type, charge)
- BALL documentation widget in BALLView
- Python widget now has its own script editor
- Python widget supports completion and Syntax Highlighting
- Python widget support for context sensitive help for BALL Python commands
- BALLView has menu entries for user defined Python script hotkeys
- Further Python example scripts
- Capping planes
- Viewing volume can be reduced to a given cube size
- Toon Drawing Mode for OpenGL
- 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
- Monitoring of molecular files for updates (e.g. for external simulations)
- Ability to rename and sort representations
- Font for BALLView can now be freely choosen
- History of PDB downloads
- Support for given PDB database URLs, e.g. for proxies/mirrors
- 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. An implementation
of the paper by Coutsalies et al., J. Comput. Chem. 25(15), 189 (2004)
- A major rewrite of the code for molecule superposition
- A SMARTS matcher
- Kekulizer
- An interface to GAMESS (to allow quantum mechanics calculations from BALL)
- Support for DSN6 electron densitiy files
- Eased installation process under Microsoft Windows

Changed:
- Build process now requires GNU make for conditional compiling
- 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)
- Renamed class: PrimitiveManager -> RepresentationManager

Fixed:
- Major code overhaul of the whole VIEW framework
- Crash when applying invalid boolean expressions in BALLView
- Several crashes under Windows
- Restoration of models when opening project files
- Accelerated mesh coloring for several ColorProcessors
- Proper error messages in Python interpreter
- Ability to open molecular files without proper extensions in BALLView
- Improved Python Bindings
- Commands run() and quit() in BALL Python are now Python conform (e.g. can be used in user scripts)
- Pressing Return in PeptideDialog now applies settings
- Label rendering now supports antialiased fonts
- Improved multithreading
- POVRay camera settings now correspond better to OpenGL viewing volume
- Faster picking mode
- Polished layout for most dialogs
- Indicator in statusbar for server and simulations was missing
- Added spliting support for Contour Surfaces
- Sensible default styles on the individual platforms
- several bond order errors in the fragment database
- many more bugs...

Known problems:
- RegularData widgets currently dont work (QT 4.1 does not yet have CanvasWidgets)

Created by amoll
Last modified 2007-03-05 05:18 PM
 
 

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