def test_concatenate_relations(): a1 = InstanceRelation('bonds', map='atom', index=range(3), shape=(2,), dim='bond') newattr = concatenate_relations([a1, a1, a1]) eq_(newattr.size, 0) a2 = a1.empty(2, inplace=False) a3 = a2.copy() newattr = concatenate_relations([a1, a2, a3]) eq_(newattr.size, 4) assert_npequal(newattr.value, [[3, 3], [3, 3], [6, 6], [6, 6]])
def test_instance_relation(): irel = InstanceRelation('bonds', map='atoms', index=range(3), dim='bonds', shape=(2,)) eq_(irel.size, 0) assert_npequal(irel.index, [0, 1, 2]) # initialize as empty irel.empty(2) assert_npequal(irel.value, [[0, 0], [0, 0]]) # reorder irel.value = [[0, 1], [0, 2]] irel.reorder([1, 0]) assert_npequal(irel.value, [[0, 2], [0, 1]]) # remap irel2 = irel.remap([0, 1, 2], [2, 0, 1], inplace=False) assert_npequal(irel2.value, [[2, 1], [2, 0]]) irel.remap([0, 1, 2], [2, 0, 1]) assert_npequal(irel.value, [[2, 1], [2, 0]])