def setUp(self):
self.nrigid = 10
self.topology = RBTopology()
self.topology.add_sites(
[create_tetrahedron() for _ in range(self.nrigid)])
self.topology.finalize_setup()
self.measure = MeasureAngleAxisCluster(self.topology)
def get_mindist(self, **kwargs):
from pele.angleaxis import MinPermDistAACluster
from pele.angleaxis import TransformAngleAxisCluster, MeasureAngleAxisCluster
transform = TransformAngleAxisCluster(self.aatopology)
measure = MeasureAngleAxisCluster(self.aatopology, transform=transform,
permlist=[])
return MinPermDistAACluster(self.aasystem, measure=measure, transform=transform,
accuracy=0.1, **kwargs)