Bug fixes in the SelectionEvaluator and SelectionCompiler Added print option in Restraints
Added new restraint infrastructure Added MolecularRestraints Added ObjectRestraints Added RestraintStamp Updated thermodynamic integration to use ObjectRestraints Added Quaternion mathematics for twist swing decompositions Significantly updated RestWriter and RestReader to use dump-like files Added selections for x, y, and z coordinates of atoms Removed monolithic Restraints class Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody Added some rotational capabilities to prinicpalAxisCalculator
Adding single precision capabilities to c++ side
adding SelectionToken.cpp
End of the Link --> List Return of the Oject-Oriented replace yacc/lex parser with antlr parser
xemacs has been drafted to perform our indentation services
fix some warning messages
change the parameter name in constructors
support '+' and '-' in atom type name;clean the code a little bit
clean up SimInfo; modify the images of SelectionExpression.html
minor change
adding IndexFinder
fix compilation issue
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
The change of interface of BitSet cause a bug in SelectionEvaluation
change the suffix of output files;fix the problem of counting in staticProps
BlockSnapshotManager is using reference counting now
replace std::make_pair by VariablesType::value_type to make Sun Compiler happy
adding typedef to TokenMap, using TokenMapType::value_type instead of std::make_pair to make Sun compiler happy
adding SelectionManager.cpp
adding beginSelected, nextSelected method to SelectionManager
support select internal index selection, for example, select DMPC.3
selection librarys added
adding Makefile
forget to reset the pc which cause reevaluate return NULL
selection library is working
half of the selection utility is working need to debug within keyword and atomproperty keyword
selection library get built
adding wildcard class; NameFinder is finished
more work in selection library
selection in progress
selection library in progress, except SelectionEvaluator, other files are compiled
add SelectionCompiler.cpp
Selection in progress
adding selection library