def default_parameters(cls):
result = Parameters()
universe = context.application.model.universe
if universe.cell.active[0]:
result.interval_a = numpy.array([0.0, universe.repetitions[0]], float)
if universe.cell.active[1]:
result.interval_b = numpy.array([0.0, universe.repetitions[1]], float)
if universe.cell.active[2]:
result.interval_c = numpy.array([0.0, universe.repetitions[2]], float)
return result
def default_parameters(cls):
result = Parameters()
universe = context.application.model.universe
if universe.cell.active[0]:
result.interval_a = numpy.array([0.0, universe.repetitions[0]],
float)
if universe.cell.active[1]:
result.interval_b = numpy.array([0.0, universe.repetitions[1]],
float)
if universe.cell.active[2]:
result.interval_c = numpy.array([0.0, universe.repetitions[2]],
float)
return result
def fn():
context.application.model.file_open("test/input/sod.zml")
parameters = Parameters()
parameters.interval_b = numpy.array([-0.5, 2.5], float)
parameters.interval_c = numpy.array([-1.5, 1.5], float)
UnitCellToCluster = context.application.plugins.get_action("UnitCellToCluster")
assert UnitCellToCluster.analyze_selection(parameters)
UnitCellToCluster(parameters)
# check the bond lengths
Bond = context.application.plugins.get_node("Bond")
universe = context.application.model.universe
for bond in context.application.model.universe.children:
if isinstance(bond, Bond):
delta = bond.children[0].target.transformation.t - bond.children[1].target.transformation.t
delta = universe.shortest_vector(delta)
distance = numpy.linalg.norm(delta)
assert distance < 4.0
