expanded potentials to fields with values for each combination of species. added species parameter to soluparticle.
added temporary concwall boundary parameter cooldown as config parameter
added flags to OMP parallelization
expanded potentials to fields with values for each combination of species. added species parameter to soluparticle.
added temporary concwall boundary parameter cooldown as config parameter
Added prelimiary lamms dump support. Something is fishy with the
energies. Must investigate.
added lammpswriter for dumping lammpsfiles and added path variable to
configs. Might be missing from some. TODO: Check energy values compared
to master branch and add functionality for spawning any particle type
through the solver. Mix E0s as well. Implement unit test for mixed
particles.
attempt fix mkdir qmake
ignore this and last commit
Merge branch 'mixedSpecies' of github.com:jorgehog/kMC into mixedSpecies
implemented mixing of interaction strenghts.
solver forceSpawnParticle now accepts a species identifyer
testBed spawnCenter now accepts a particle species identifyer
Forcespawn particle now returns the particle if successfull and NULL
else. Started writing particle mixing unit test.
added function to retrieve type from boundary. Fixed boxsize and
interaction length test such that it properly triggers only for periodic
boundaries. Continued writing particle mixing test.
added previous safeguard in the site nnNeibors set function as well.
Whether or not the potential is set up after changing nSpecies is
decided by a boolean parameter. Instead of crashing, nSpecies is given
the correct value upon changing parameters. Lammpsfiles can be written
without specifying the flag before construction of KMCSolver if
explicitly stated.
updated kmcsolver destructor to allways destroy lammswriter object
neighbors energy are now updated properly by taking species into
account. Added conveinience function for extracting potential between
two particles. No longer calculate path beween two neighboring particles
when updating energies, path is now given implicitly by sent indices.
mixed particle test implemented and passed.