More modifications for paralllel rewrite
changes for new parallel architecture
compiles, builds and runs, but is very slow
Well, it compiles and builds, but still has a bus error at runtime.
getting closer to compiling
Added MAW to the C++ side, removed a whole bunch more fortran.
Moved switching functions and force options over to the C++ side, and removed them from Fortran.
fixes
Doesn't build yet, but getting much closer...
Less busted than it was on last check-in, but still won't completely build.
Changes to remove more of the low level stuff from the fortran side.
Creating busticated version of OpenMD
Adding property set to svn entries
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
removing MPI responsibilities from the lowest level force routines. This is in preparation for migrating these routines (LJ, electrostatic, eam, suttonchen, gay-berne, sticky) to C++
General bug-fixes and other changes to make particle pots work with the Helfand Energy correlation function
Inversion fixes and amber mostly working
more changes for 1-2, 1-3, 1-4 interactions plus some initialization-ordering fixes to make gcc -Wall happier.
Changes for implementing Amber force field: Added Inversions and worked on BaseAtomTypes so that they'd function with the fortran side.
A bunch of minor changes to make MPI compilation faster than the double compilation we do now...
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
Massive update to do virials (both atomic and cutoff-group) correctly. The rigid body constraint contributions had been missing and this was masked by the use of cutoff groups...
Fixed a bug in NeighborListNeighbors.
Added function to calculate volume based on ellipsoid definded by radius of gyration.
Added interface to change number of neighbors in calculating neighbor list.
user selected dampingAlpha now gets set
fixing a wrapVector problem in staticProps, also making Shifted force and electrostatic damping the default behavior
refined the reaction field dielectric passing
fixed the half self term for wolf electrostatics and OOPSE now chooses a cutoff radius dependent alpha for damped electrostatics
Massive changes preparing for release of OOPSE-4: The main difference is that the new MD file format (.md, .dump, .eor) now contains meta-data information along with the configuration information.
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
Adding single precision capabilities to c++ side
Adding spherical boundary conditions to LD integrator
Missing brace caused the last commit not to build
Changes to cutoff radius setting to a more logical procedure - still may change...
unifying function name in electrostatics
More Sutton-Chen bug fixes.
made some minor changes to allow compilation with the portland group compilers
End of the Link --> List Return of the Oject-Oriented replace yacc/lex parser with antlr parser
Cutoff Mixing fixes
OptionSectionParser get compiled
Sutton-Chen added to SimInfo
added in a 5th order polynomial switching function option
Added a keyword for output of forces and torques
improvements in shifted-force
again, changing how we deal with summation and screening methods
fixed a capitalization problem with NPT integrator initialization
changed the default switching radius to 85% of rcut
Still had some globals toUpper problems - these changes should fix those...
merged reaction field with electrostatics.F90
rewrite Globals
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
Changes to remove angular momentum.
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.
OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
xemacs has been drafted to perform our indentation services
more memory leak are fixed
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
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
Fixing a bug in BitSet.cpp
begin bug fix
fix a bug in calculating bytes per stuntdouble
fixed a bug in SimInfo::getCutoff()
maximum length defaults to the cutoff radius
adding one more constructor to Snapshot to create customized DataStorage
adding SelectionManager into SimInfo
fix a bug in SimInfo, use number of cutoff stamp as counter to loop over rigidbody stamp
merging new_design branch into OOPSE-2.0
fixey fixey the breakey breakey
Fortran/C++ interface de-obfuscation project (It is a very long story)
change the #include in source files
Import of OOPSE v. 2.0
This form allows you to request diffs between any two revisions of this file. For each of the two "sides" of the diff, enter a numeric revision.