fix an index mismathcing between c and fortran
merged reaction field with electrostatics.F90
Customized StatWriter is working
rewrite Globals
Fix to forceManager to pass potential array to fortran.
fix a bug in creating cutoffGroup. When cutoffGroup is turned off, there is a mismatch between group and center of mass array
fixed an annoying mass ratio bug that results in simulation failure with massless particles
Added support for skinThickness keyword to Globals.
Fixed bugs in reaction field, now it appears as though it really is working...
reaction field seems to work now, still need to do some testing...
xlf found a bug that ifc missed...
fixed a capitalization error
it builds now, but there are known issues - particularly with reaction field...
some fixes but even more breaking (cutting out the old way to do reaction field)
changes to include the coulombicCorrection selector
adding c-side interface to change cutoff Policy
made some changes for implementing the wolf potential
replace c++ style comment in c files
Changes to remove angular momentum.
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.
adding keyword printPressureTensor
NPAT is working
adding NPAT and NPrT integrators
OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
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
fix some warning messages
more memory leak are fixed
refactory lattice
refactory LatticeFactory and LatticeCreator
fix a typo in MultipoleAtomTypesSectionParser
pairs inside cutoff group should not be excluded
clean up SimInfo; modify the images of SelectionExpression.html
adding exclude pairs for rigidbody and cutoff group
First commit of the new restraints code
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
Using OOPSE_itoa and checking a NULL left over from the LinkedList days
Fixing a bug in BitSet.cpp
SPRNG eradication project
info_ in Velocitizer is not initialized which causes a seg fault
remove default parameter from MersenneTwister.hpp which causes all kinds of trouble. Refactory random number generator
fixed a file inclusion problem
replace SPRNG by MTRand
fix compilation problem for g++ 3.4
adding OOPSERandNumGen
adding MersenneTwister random number generator
Corrected filename collision for EAM on Mac OS X
The change of interface of BitSet cause a bug in SelectionEvaluation
using PhysMem - RSSMem to estimate avaliable memory
change the default bin number
fix a bug in BlockSnapshotManager
BlockSnapshotManager is using reference counting now
(1) adding #ifdef __RWSTD to make sun compiler happy (2) fix pair density calculation problem when two selections intersect with each other
cast of NULL to satisfy xlc++
fix a bug in BlockSnapshotManager.hpp
begin bug fix
fix a bug in calculating bytes per stuntdouble
fixed a bug in SimInfo::getCutoff()
maximum length defaults to the cutoff radius
dynamicProps get built
dynamicProps in progress
more work in dynamicProps
adding dynamicProps
adding one more constructor to Snapshot to create customized DataStorage
fix a bug in determing the global index for rigidbodies
adding SelectionManager into SimInfo
remove some useless files
fix a bug in SimInfo, use number of cutoff stamp as counter to loop over rigidbody stamp
(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
no message
port to SGI platform
merging new_design branch into OOPSE-2.0
Improvements to restraints
Don't remember what I did
More work on StuntDouble, Atom, DirectionalAtom and RigidBody
char* -> string
forcefield refactoring for shapes
DataStorage passes unit test
Snaphot and SnapshotTestCase in progress
more classes get reconstructed
more work in Snapshot
fixey fixey the breakey breakey
fixey fixey
Snapshot and SnapshotManager in progress
Breaky Breaky. Fixey Fixey.
replace old GebericData with new GenericData
Fortran/C++ interface de-obfuscation project appears to be complete! Woo hoo!
Fortran/C++ interface de-obfuscation project (It is a very long story)
Snapshot and SnapshotManager in design phase
namespace problem prevented linking
fix some bugs in Quaternion class
Cleaning up a bit
define DEV_ROOT as relative path
change Makefile to relative path
move fortran files around to solve dependency problem
*** empty log message ***
change the #include in source files
Import of OOPSE v. 2.0