Fixed a bunch of stylistic and performance issues discovered via cppcheck.
Fixed a bunch of cppcheck warnings.
CLearing out some memory leaks
Attempt to fix memory leak in Multiple hull calls
Fixes for Qhull static build strangeness
First pass at angular momentum aware version of VSS-RNEMD.
Fixed a widespread typo in the license
Merging trunk changes 1812:1830 into development branch.
MERGE OpenMD trunk changes 1803:1811 into development branch
Merging trunk changes back to development branch
Code readability updates.
Various fixes required to compile OpenMD with the MS Visual C++ compiler
updated copyright notices
fixing the build system
Merging changes from old branch into development branch
Splitting out ifstrstream into a header and an implementation. This means that much of the code that depends on it can be compiled only once and the parallel I/O is concentrated into a few files. To do this, a number of files that relied on basic_ifstrstream to load the mpi header had to be modified to manage their own headers.
Build fixes for qhull 2011, fixes for compilation with PGI.
Creating busticated version of OpenMD
Adding property set to svn entries
Fixed a bug where any program using selection syntax without qhull would fail. We only do a is fatal now if you try to use hullfinder.
Added a build define to check for libqhull before trying to build hullfinder.
Fixed a bug with rigid bodies and stuntdoubles. We now update the SD's before doing the distance find.
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
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