Updating Hydrogen Bonding structures, and selection syntax to include molecule selections:
Rewrote much of selection module, added a bond correlation function
fixed a sameRegion initialization issue
Test to see if we can eliminate a bug in MPI runs involving RNEMD.
MERGE OpenMD development 1783:1878 into trunk
Updated selections to be frame-addressable (to support selection correlation function).
Some parallel fixes for "select all" selection scripts. The distance finder selection, e.g. "select within(4.0, Au)", still needs work, however.
MERGE OpenMD development branch 1465:1781 into trunk
Adding an object count option to staticProps
Adding property set to svn entries
Adding a hull finder to the selection syntax
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
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
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
clean up SimInfo; modify the images of SelectionExpression.html
minor change
fix compilation issue
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
BlockSnapshotManager is using reference counting now
replace std::make_pair by VariablesType::value_type to make Sun Compiler happy
selection librarys added
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
more work in selection library
selection in progress
selection library in progress, except SelectionEvaluator, other files are compiled
Selection in progress
adding selection library
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