Added test for python serialize

wrappers/python/tests/TestSerialize.py

+import unittest
+from validateConstraints import *
+from simtk.openmm.app import *
+from simtk.openmm import *
+from simtk.unit import *
+import simtk.openmm.app.element as elem
+import simtk.openmm.app.forcefield as forcefield
+import copy
+import pickle
+
+class TestSerialize(unittest.TestCase):
+    """Test serialization wrappers in Python."""
+
+    def setUp(self):
+        """Set up the tests by loading the input pdb files and force field
+        xml files.
+
+        """
+        # alanine dipeptide with explicit water
+        self.pdb1 = PDBFile('systems/alanine-dipeptide-explicit.pdb')
+        self.forcefield1 = ForceField('amber99sb.xml', 'tip3p.xml')
+        self.topology1 = self.pdb1.topology
+        self.topology1.setUnitCellDimensions(Vec3(2, 2, 2))
+
+        # alalnine dipeptide with implicit water
+        self.pdb2 = PDBFile('systems/alanine-dipeptide-implicit.pdb')
+        self.forcefield2 = ForceField('amber99sb.xml', 'amber99_obc.xml')
+
+
+    def test_deepcopy(self):
+        """Test that serialization/deserialization works (via deepcopy)."""
+
+        system = self.forcefield1.createSystem(self.pdb1.topology)
+        integrator = VerletIntegrator(2*femtosecond)
+        context = Context(system, integrator)
+        context.setPositions(self.pdb1.positions)
+        state = context.getState(getPositions=True, getForces=True, getEnergy=True)
+
+        system2 = copy.deepcopy(system)
+        #integrator2 = copy.deepcopy(integrator)
+        state2 = copy.deepcopy(state)
+        
+        str_state = pickle.dumps(state)
+        #str_integrator = pickle.dumps(integrator)
+        
+        state3 = pickle.loads(str_state)
+        context.setState(state3)
+
+
+        del context, integrator
+
+if __name__ == '__main__':
+    unittest.main()
+