Massive changes for GB code with multiple ellipsoid types (a la Cleaver's paper). Also, changes in hydrodynamics code to make HydroProp a somewhat smarter class (rather than just a struct).
Adding single precision capabilities to c++ side
Many performance improvements
adding transpose into SquareMatrix3; fix a bug in AtomStamp where orientation is not set correctly.
fix some error messages
instead of printing to std::cout, throwing an exception when error is found.
Fixed a spelling error
the standard library came with SUN compiler does not have a conforming std::use_facet, define a macro to handle it. Adding exception handling to SimCreator.
fixed compilation problem for icc7
Fixed a bug in checkTorsion
reformat error message
adding more checking for topology
Adding FragmentStamp
adding DataHolder
End of the Link --> List Return of the Oject-Oriented replace yacc/lex parser with antlr parser
OptionSectionParser get compiled
Sutton-Chen almost done. Just need to fix do_forces to use Sutton-Chen.
Added suppport to atypes for MEAM and sutton-chen
changing GB architecture
Fixed merge issues between Kyle and Chris so OOPSE will actually build.
added gb
OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
Got rid of write statements and am closer to a working shapes
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
xemacs has been drafted to perform our indentation services
more memory leak are fixed
fixed a doxygen problem
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
added splitDipole and fixed quadrupole stuff
Electrostatic Unification Project
adding soft potential to LJ Module
(1) complete section parser's error message (2) add GhostTorsion (3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
moved Package variable into subdirectory makefiles to speed up the building process
port to SGI platform
merging new_design branch into OOPSE-2.0
still debugging
fixed duplicate declaration foo
Making ShapeType into a ShapeAtomType, fixing some isXXX
Dear god! It runs and conserves energy!
strDUP not strCOPY
fixey fixey
More on AtomType and DirectionalAtomType
Adding AtomType
Breaky Breaky. Fixey Fixey.
fix some bugs in Quaternion class
Working on getting Shapes into OOPSE
Added ShapeType
define DEV_ROOT as relative path
change Makefile to relative path
change the #include in source files
Import of OOPSE v. 2.0