Add tests for TPS wizard

Author: dwhswenson

paths_cli/tests/wizard/test_tps.py

@@ -0,0 +1,43 @@
+import pytest
+import mock
+
+from functools import partial
+
+import openpathsampling as paths
+from openpathsampling import strategies
+
+from paths_cli.tests.wizard.mock_wizard import mock_wizard
+
+from paths_cli.wizard.tps import tps_scheme
+
+
+
+@pytest.fixture
+def tps_network():
+    cv = paths.CoordinateFunctionCV('x', lambda s: s.xyz[0][0])
+    state_A = paths.CVDefinedVolume(cv, float("-inf"), 0).named("A")
+    state_B = paths.CVDefinedVolume(cv, 0, float("inf")).named("B")
+    network = paths.TPSNetwork(state_A, state_B).named('tps-network')
+    return network
+
+@pytest.mark.parametrize('as_scheme', [False, True])
+def test_tps_scheme(tps_network, toy_engine, as_scheme):
+    wizard = mock_wizard([])
+    wizard.networks = {tps_network.name: tps_network}
+    if as_scheme:
+        strategy = partial(paths.SpringShootingMoveScheme,
+                           k_spring=0.01,
+                           delta_max=10,
+                           engine=toy_engine)
+    else:
+        strategy = strategies.OneWayShootingStrategy(
+            selector=paths.UniformSelector(),
+            engine=toy_engine
+        )
+    with mock.patch('paths_cli.wizard.tps.shooting',
+                    new=mock.Mock(return_value=strategy)):
+        scheme = tps_scheme(wizard)
+
+    assert isinstance(scheme, paths.MoveScheme)
+    if as_scheme:
+        assert isinstance(scheme, paths.SpringShootingMoveScheme)

paths_cli/wizard/tps.py

@@ -1,8 +1,13 @@
 from paths_cli.wizard.tools import a_an
 from paths_cli.wizard.core import get_missing_object
 from paths_cli.wizard.shooting import shooting
+from paths_cli.wizard.volumes import volumes
+
 from functools import partial
 
+def tps_network(wizard):
+    raise NotImplementedError("Still need to add other network choic")
+
 
 def tps_scheme(wizard, network=None):
     import openpathsampling as paths
@@ -11,9 +16,9 @@ def tps_scheme(wizard, network=None):
         network = get_missing_object(wizard, wizard.networks, 'network',
                                      tps_network)
 
-    shooting_strategy = shooting(wizard, network=network)
+    shooting_strategy = shooting(wizard)
 
-    if not isinstance(shooting_strategy, paths.MoveStrategy):
+    if not isinstance(shooting_strategy, strategies.MoveStrategy):
         # this means we got a fixed scheme and can't do strategies
         return shooting_strategy(network=network)
 

paths_cli/wizard/two_state_tps.py

@@ -15,7 +15,7 @@ def two_state_tps(wizard, fixed_length=False):
     final_state = volumes(wizard, as_state=True, intro="")
     wizard.register(final_state, 'final state', 'states')
     if fixed_length:
-        ...
+        ...  # no-cov  (will add this later)
     else:
         network = paths.TPSNetwork(initial_state, final_state)
     scheme = tps_scheme(wizard, network=network)