def test_node_expandability(basic_tree: Tree, use_normalized_rmsd):
basic_tree.use_normalized_rmsd = use_normalized_rmsd
basic_tree.create_root_node()
parent_node = basic_tree.nodes[0]
parent_metric = basic_tree.get_metric(parent_node)
# deactivate relative improvement check
basic_tree.min_relative_improvement = 1
node = basic_tree.create_node(0)
node_metric = parent_metric - 0.5 * basic_tree.min_absolute_improvement
node.nrmsd = node.rmsd = node_metric
assert basic_tree.is_expandable(node) is False
node_metric = parent_metric - 1.5 * basic_tree.min_absolute_improvement
node.nrmsd = node.rmsd = node_metric
assert basic_tree.is_expandable(node) is True
# deactivate absolute improvement check and reactivate relative
basic_tree.min_absolute_improvement = parent_metric
basic_tree.min_relative_improvement = 0.1
node_metric = parent_metric * (1 -
0.5 * basic_tree.min_relative_improvement)
node.nrmsd = node.rmsd = node_metric
assert basic_tree.is_expandable(node) is False
node_metric = parent_metric * (1 -
1.5 * basic_tree.min_relative_improvement)
node.nrmsd = node.rmsd = node_metric
assert basic_tree.is_expandable(node) is True
def test_tree_create_node(basic_tree: Tree):
basic_tree.create_root_node()
node = basic_tree.create_node(0)
assert len(basic_tree.nodes) == 2
assert node.parent_id == 0
assert node.rmsd is None
assert node.depth == 1
assert len(basic_tree.nodes[0].children) == 1
assert os.path.exists(os.path.join(node.path, "top.prmtop"))
assert os.path.exists(os.path.join(node.path, "initial.rst7"))
assert os.path.exists(os.path.join(node.path, "ref.crd"))
def test_tree_expandability(use_normalized_rmsd, basic_tree: Tree):
basic_tree.use_normalized_rmsd = use_normalized_rmsd
basic_tree.max_children = 2
basic_tree.max_depth = 1
basic_tree.create_root_node()
node = basic_tree.create_node(0)
node.rmsd = basic_tree.nodes[0].rmsd + 1
node.nrmsd = basic_tree.nodes[0].nrmsd + 1
basic_tree.max_nodes = 1
assert basic_tree.can_grow() is False
basic_tree.max_nodes = 500
assert basic_tree.can_grow()
node = basic_tree.create_node_from_candidate()
node.rmsd = basic_tree.nodes[0].rmsd + 1
node.nrmsd = basic_tree.nodes[0].nrmsd + 1
assert basic_tree.can_grow() is False
def test_node_weight(basic_tree: Tree):
root_node = basic_tree.create_root_node()
assert basic_tree.get_node_weight(root_node) == 1
node = basic_tree.create_node(0)
assert basic_tree.get_node_weight(root_node) == 1
assert basic_tree.get_node_weight(node) == 1
basic_tree.create_node(0)
last_node = basic_tree.create_node(0)
assert basic_tree.get_node_weight(root_node) == 3
assert basic_tree.get_node_weight(node) == 1
basic_tree.create_node(last_node.node_id)
basic_tree.create_node(last_node.node_id)
assert basic_tree.get_node_weight(root_node) == 4
assert basic_tree.get_node_weight(node) == 1
assert basic_tree.get_node_weight(last_node) == 2