Attempt to fix memory leak in Multiple hull calls
Fixes for Qhull static build strangeness
Fixed a widespread typo in the license
Deleting unused variables
Merged trunk changes into the development branch
Massive multipole rewrite
Various fixes required to compile OpenMD with the MS Visual C++ compiler
Refactored Snapshot and Stats to use the Accumulator classes. Collected a number of methods into Thermo that belonged there.
Some bugfixes (CholeskyDecomposition), more work on fluctuating charges, migrating stats stuff into frameData
Units fix for electronic temperature, we also need to initialize dVdFq
Bug fixes for heat flux import
Adding more support structure for Fluctuating Charges.
Added an adapter layer between the AtomType and the rest of the code to handle the bolt-on capabilities of new types. Fixed a long-standing bug in how storageLayout was being set to the maximum possible value. Started to add infrastructure for Polarizable and fluc-Q calculations.
Moving silly stuff out of Stats and into Snapshot. Most of it should go into a not-yet-implemented FrameData class.
updated copyright notices
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)
General bug-fixes and other changes to make particle pots work with the Helfand Energy correlation function
fixed thermo bug
Added some logic to print out a special pair distance as a column in the stat file. To use this feature, use taggedAtomPair = "0, 10" and printTaggedPairDistance = "true" in the md file. Then, the distance between integrableObjects 0 and 10 will be computed and printed in the stat file on each statWrite.
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...
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
Long range potential return from fortran is already accumulated, it should not be accumulated again; nGroupTypesCol is not initialized; GroupMaxCutoffCol is not allocated;
adding keyword printPressureTensor
NPAT is working
xemacs has been drafted to perform our indentation services
merging new_design branch into OOPSE-2.0
change the #include in source files
Import of OOPSE v. 2.0
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