def initSimulation(cmd):
sim = SimFlat(cmd.nSteps, cmd.printRate, cmd.dt)
latticeConstant = cmd.lat
if cmd.lat < 0.0:
latticeConstant = sim.pot.lat
box_size = np.zeros(3)
box_size[0] = cmd.nx*latticeConstant
box_size[1] = cmd.ny*latticeConstant
box_size[2] = cmd.nz*latticeConstant
sim.domain = domain.Domain(cmd.xproc, cmd.yproc, cmd.zproc, box_size)
sim.boxes = linkcell.initLinkCells(sim, sim.domain)
sim.atoms = initatoms.initAtoms(sim.boxes.nTotalBoxes * sim.boxes.MAXATOMS)
sim.atoms.setBounds(cmd.nx, cmd.ny, cmd.nz, latticeConstant)
initatoms.createFccLattice(cmd.nx, cmd.ny, cmd.nz, latticeConstant, sim.atoms, sim.boxes, sim.domain)
initatoms.setTemperature(sim, cmd.temp)
sim.atomHalo = halo.Halo(sim.boxes, sim.domain)
redistributeAtoms(sim, sim.atoms)
return sim
def initSimulation(cmd):
sim = SimFlat(cmd.nSteps, cmd.printRate, cmd.dt, cmd.skip)
latticeConstant = cmd.lat
if cmd.lat < 0.0:
latticeConstant = sim.pot.lat
sim.atoms = initatoms.initAtoms(cmd.nx, cmd.ny, cmd.nz)
sim.atoms.setBounds(cmd.nx, cmd.ny, cmd.nz, latticeConstant)
initatoms.createFccLattice(cmd.nx, cmd.ny, cmd.nz, latticeConstant, sim.atoms)
initatoms.setTemperature(sim, cmd.temp)
return sim