Merge pull request espressomd#2342 from RudolfWeeber/coldet_checkpoint

Py: pickle support for collision detection + test

src/python/espressomd/collision_detection.pyx

@@ -189,3 +189,12 @@ class CollisionDetection(ScriptInterfaceHelper):
             if self._int_mode[key] == int_mode:
                 return key
         raise Exception("Unknown integer collision mode %d" % int_mode)
+
+# Pickle support
+    def __reduce__(self):
+        return _restore_collision_detection, (self.get_params(),)
+
+
+def _restore_collision_detection(params):
+    print(params)
+    return CollisionDetection(**params)

src/python/espressomd/system.pyx

@@ -169,6 +169,9 @@ cdef class System(object):
         odict['minimize_energy'] = System.__getattribute__(
             self, "minimize_energy")
         odict['thermostat'] = System.__getattribute__(self, "thermostat")
+        IF COLLISION_DETECTION: 
+            odict['collision_detection'] = System.__getattribute__(
+                self, "collision_detection")
         return odict
 
     def __setstate__(self, params):

testsuite/python/collision_detection.py

@@ -52,6 +52,11 @@ class CollisionDetection(ut.TestCase):
     part_type_after_glueing = 3
     other_type = 5
 
+    def get_state_set_state_consistency(self):
+        state = self.s.collision_detection.get_params()
+        self.s.collision_detection.set_params(**state)
+        self.assertEqual(state, self.s.collision_detection.get_params())
+
     def test_00_interface_and_defaults(self):
         # Is it off by default
         self.assertEqual(self.s.collision_detection.mode, "off")
@@ -84,6 +89,7 @@ def test_bind_centers(self):
         # Check that it cannot be activated
         self.s.collision_detection.set_params(
             mode="bind_centers", distance=0.11, bond_centers=self.H)
+        self.get_state_set_state_consistency()
         self.s.integrator.run(1, recalc_forces=True)
         bond0 = ((self.s.bonded_inter[0], 1),)
         bond1 = ((self.s.bonded_inter[0], 0),)
@@ -99,6 +105,7 @@ def test_bind_centers(self):
 
         # Check turning it off
         self.s.collision_detection.set_params(mode="off")
+        self.get_state_set_state_consistency()
         self.assertEqual(self.s.collision_detection.mode, "off")
 
     def run_test_bind_at_point_of_collision_for_pos(self, *positions):
@@ -119,6 +126,7 @@ def run_test_bind_at_point_of_collision_for_pos(self, *positions):
 
         self.s.collision_detection.set_params(
             mode="bind_at_point_of_collision", distance=0.11, bond_centers=self.H, bond_vs=self.H2, part_type_vs=1, vs_placement=0.4)
+        self.get_state_set_state_consistency()
         self.s.integrator.run(0, recalc_forces=True)
         self.verify_state_after_bind_at_poc(expected_np)
 
@@ -265,6 +273,7 @@ def test_bind_at_point_of_collision_random(self):
             bond_vs=self.H2,
             part_type_vs=1,
             vs_placement=0.4)
+        self.get_state_set_state_consistency()
 
         # Integrate lj liquid
         self.s.integrator.set_vv()
@@ -344,6 +353,7 @@ def run_test_glue_to_surface_for_pos(self, *positions):
 
         self.s.collision_detection.set_params(
             mode="glue_to_surface", distance=0.11, distance_glued_particle_to_vs=0.02, bond_centers=self.H, bond_vs=self.H2, part_type_vs=self.part_type_vs, part_type_to_attach_vs_to=self.part_type_to_attach_vs_to, part_type_to_be_glued=self.part_type_to_be_glued, part_type_after_glueing=self.part_type_after_glueing)
+        self.get_state_set_state_consistency()
         self.s.integrator.run(0, recalc_forces=True)
         self.verify_state_after_glue_to_surface(expected_np)
 
@@ -493,6 +503,7 @@ def test_glue_to_surface_random(self):
         # Collision detection
         self.s.collision_detection.set_params(
             mode="glue_to_surface", distance=0.11, distance_glued_particle_to_vs=0.02, bond_centers=self.H, bond_vs=self.H2, part_type_vs=self.part_type_vs, part_type_to_attach_vs_to=self.part_type_to_attach_vs_to, part_type_to_be_glued=self.part_type_to_be_glued, part_type_after_glueing=self.part_type_after_glueing)
+        self.get_state_set_state_consistency()
 
         # Integrate lj liquid
         self.s.integrator.set_vv()
@@ -603,6 +614,7 @@ def test_AngleHarmonic(self):
         self.s.collision_detection.set_params(
             mode="bind_three_particles", bond_centers=self.H,
                                               bond_three_particles=2, three_particle_binding_angle_resolution=res, distance=cutoff)
+        self.get_state_set_state_consistency()
         self.s.integrator.run(0, recalc_forces=True)
         self.verify_triangle_binding(cutoff, self.s.bonded_inter[2], res)
 
@@ -714,6 +726,16 @@ def verify_triangle_binding(self, distance, first_bond, angle_res):
 
         self.assertEqual(expected_angle_bonds, found_angle_bonds)
 
+    def test_zz_serialization(self):
+        self.s.collision_detection.set_params(
+            mode="bind_centers", distance=0.11, bond_centers=self.H)
+        reduce = self.s.collision_detection.__reduce__()
+        res = reduce[0](reduce[1][0])
+        self.assertEqual(res.__class__.__name__, "CollisionDetection")
+        self.assertEqual(res.mode, "bind_centers")
+        self.assertAlmostEqual(res.distance, 0.11, delta=1E-9)
+        self.assertEqual(res.bond_centers, self.H)
+
 
 if __name__ == "__main__":
     ut.main()

testsuite/python/save_checkpoint.py

@@ -84,4 +84,7 @@
 if espressomd.has_features('LB'):
     lbf[1, 1, 1].velocity = [0.1, 0.2, 0.3]
     lbf.save_checkpoint("@CMAKE_CURRENT_BINARY_DIR@/lb.cpt", 1)
+if espressomd.has_features("COLLISION_DETECTION"): 
+        system.collision_detection.set_params(
+            mode="bind_centers", distance=0.11, bond_centers=harmonic_bond)
 checkpoint.save(0)

testsuite/python/test_checkpoint.py

@@ -112,6 +112,13 @@ def test_mean_variance_calculator(self):
     def test_p3m(self):
         self.assertTrue(any(isinstance(actor, espressomd.electrostatics.P3M)
                             for actor in system.actors.active_actors))
+
+    @ut.skipIf(not espressomd.has_features("COLLISION_DETECTION"), "skipped for missing features")
+    def test_collision_detection(self):
+        coldet = system.collision_detection
+        self.assertEqual(coldet.mode, "bind_centers")
+        self.assertAlmostEqual(coldet.distance, 0.11, delta=1E-9)
+        self.assertTrue(coldet.bond_centers, system.bonded_inter[0])
 
 
 if __name__ == '__main__':