Merge pull request #829 from peastman/state

Avoid throwing exceptions internally when serializing States

openmmapi/include/openmm/State.h

@@ -108,6 +108,10 @@ public:
      * Get a map containing the values of all parameters.  If this State does not contain parameters, this will throw an exception.
      */
     const std::map<std::string, double>& getParameters() const;
+    /**
+     * Get which data types are stored in this State.  The return value is a sum of DataType flags.
+     */
+    int getDataTypes() const;
 private:
     State(double time);
     void setPositions(const std::vector<Vec3>& pos);

openmmapi/src/State.cpp

@@ -76,6 +76,9 @@ const map<string, double>& State::getParameters() const {
         throw OpenMMException("Invoked getParameters() on a State which does not contain parameters.");
     return parameters;
 }
+int State::getDataTypes() const {
+    return types;
+}
 State::State(double time) : types(0), time(time), ke(0), pe(0) {
 }
 State::State() : types(0), time(0.0), ke(0), pe(0) {

serialization/src/StateProxy.cpp

@@ -50,7 +50,7 @@ void StateProxy::serialize(const void* object, SerializationNode& node) const {
     boxVectorsNode.createChildNode("A").setDoubleProperty("x", a[0]).setDoubleProperty("y", a[1]).setDoubleProperty("z", a[2]);
     boxVectorsNode.createChildNode("B").setDoubleProperty("x", b[0]).setDoubleProperty("y", b[1]).setDoubleProperty("z", b[2]);
     boxVectorsNode.createChildNode("C").setDoubleProperty("x", c[0]).setDoubleProperty("y", c[1]).setDoubleProperty("z", c[2]);
-    try {
+    if ((s.getDataTypes()&State::Parameters) != 0) {
         s.getParameters();
         SerializationNode& parametersNode = node.createChildNode("Parameters");
         map<string, double> stateParams = s.getParameters();
@@ -58,46 +58,36 @@ void StateProxy::serialize(const void* object, SerializationNode& node) const {
         for (it = stateParams.begin(); it!=stateParams.end();it++) {
             parametersNode.setDoubleProperty(it->first, it->second);
         }
-    } catch (const OpenMMException &) {
-        // do nothing
     }
-    try {
+    if ((s.getDataTypes()&State::Energy) != 0) {
         s.getPotentialEnergy();
         SerializationNode& energiesNode = node.createChildNode("Energies");
         energiesNode.setDoubleProperty("PotentialEnergy", s.getPotentialEnergy());
         energiesNode.setDoubleProperty("KineticEnergy", s.getKineticEnergy());
-    } catch (const OpenMMException &) {
-        // do nothing
     }
-    try {
+    if ((s.getDataTypes()&State::Positions) != 0) {
         s.getPositions();
         SerializationNode& positionsNode = node.createChildNode("Positions");
         vector<Vec3> statePositions = s.getPositions();
         for (int i=0; i<statePositions.size();i++) {
            positionsNode.createChildNode("Position").setDoubleProperty("x", statePositions[i][0]).setDoubleProperty("y", statePositions[i][1]).setDoubleProperty("z", statePositions[i][2]);
         }
-    } catch (const OpenMMException &) {
-        // do nothing
     }
-    try {
+    if ((s.getDataTypes()&State::Velocities) != 0) {
         s.getVelocities();
         SerializationNode& velocitiesNode = node.createChildNode("Velocities");
         vector<Vec3> stateVelocities = s.getVelocities();
         for (int i=0; i<stateVelocities.size();i++) {
            velocitiesNode.createChildNode("Velocity").setDoubleProperty("x", stateVelocities[i][0]).setDoubleProperty("y", stateVelocities[i][1]).setDoubleProperty("z", stateVelocities[i][2]);
         }
-    } catch (const OpenMMException &) {
-        // do nothing
     }
-    try {
+    if ((s.getDataTypes()&State::Forces) != 0) {
         s.getForces();
         SerializationNode& forcesNode = node.createChildNode("Forces");
         vector<Vec3> stateForces = s.getForces();
         for (int i=0; i<stateForces.size();i++) {
             forcesNode.createChildNode("Force").setDoubleProperty("x", stateForces[i][0]).setDoubleProperty("y", stateForces[i][1]).setDoubleProperty("z", stateForces[i][2]);
         }
-    } catch (const OpenMMException &) {
-        // do nothing
     }
 }
 
@@ -113,83 +103,54 @@ void* StateProxy::deserialize(const SerializationNode& node) const {
     const SerializationNode& CVec = boxVectorsNode.getChildNode("C");
     Vec3 outCVec(CVec.getDoubleProperty("x"),CVec.getDoubleProperty("y"),CVec.getDoubleProperty("z"));
     int types = 0;
-    map<string, double> outStateParams;
-    try {
-        const SerializationNode& parametersNode = node.getChildNode("Parameters");
-        // inStateParams is really a <string,double> pair, where string is the name and double is the value
-        // but we want to avoid casting a string to a double and instead use the built in routines,
-        map<string, string> inStateParams = parametersNode.getProperties();
-        for (map<string, string>::const_iterator pit = inStateParams.begin(); pit != inStateParams.end(); pit++) {
-            outStateParams[pit->first] = parametersNode.getDoubleProperty(pit->first);
+    vector<int> arraySizes;
+    State::StateBuilder builder(outTime);
+    const vector<SerializationNode>& children = node.getChildren();
+    for (int j = 0; j < (int) children.size(); j++) {
+        const SerializationNode& child = children[j];
+        if (child.getName() == "Parameters") {
+            map<string, double> outStateParams;
+            // inStateParams is really a <string,double> pair, where string is the name and double is the value
+            // but we want to avoid casting a string to a double and instead use the built in routines,
+            map<string, string> inStateParams = child.getProperties();
+            for (map<string, string>::const_iterator pit = inStateParams.begin(); pit != inStateParams.end(); pit++) {
+                outStateParams[pit->first] = child.getDoubleProperty(pit->first);
+            }
+            builder.setParameters(outStateParams);
         }
-        types = types | State::Parameters;
-    } catch (const OpenMMException &) {
-        // do nothing
-    }
-    double potentialEnergy;
-    double kineticEnergy;
-    try {
-        const SerializationNode& energiesNode = node.getChildNode("Energies");
-        potentialEnergy = energiesNode.getDoubleProperty("PotentialEnergy");
-        kineticEnergy = energiesNode.getDoubleProperty("KineticEnergy");
-        types = types | State::Energy;
-    } catch (const OpenMMException &) {
-        // do nothing    
-    }
-    vector<Vec3> outPositions;
-    vector<Vec3> outVelocities;
-    vector<Vec3> outForces;
-    try {
-        const SerializationNode& positionsNode = node.getChildNode("Positions");
-        for (int i = 0; i < (int) positionsNode.getChildren().size(); i++) {
-            const SerializationNode& particle = positionsNode.getChildren()[i];
-            outPositions.push_back(Vec3(particle.getDoubleProperty("x"),particle.getDoubleProperty("y"),particle.getDoubleProperty("z")));
+        else if (child.getName() == "Energies") {
+            double potentialEnergy = child.getDoubleProperty("PotentialEnergy");
+            double kineticEnergy = child.getDoubleProperty("KineticEnergy");
+            builder.setEnergy(kineticEnergy, potentialEnergy);
         }
-        types = types | State::Positions;
-    } catch (const OpenMMException &) {
-        // do nothing    
-    }
-    try {
-        const SerializationNode& velocitiesNode = node.getChildNode("Velocities");
-        for (int i = 0; i < (int) velocitiesNode.getChildren().size(); i++) {
-            const SerializationNode& particle = velocitiesNode.getChildren()[i];
-            outVelocities.push_back(Vec3(particle.getDoubleProperty("x"),particle.getDoubleProperty("y"),particle.getDoubleProperty("z")));
+        else if (child.getName() == "Positions") {
+            vector<Vec3> outPositions;
+            for (int i = 0; i < (int) child.getChildren().size(); i++) {
+                const SerializationNode& particle = child.getChildren()[i];
+                outPositions.push_back(Vec3(particle.getDoubleProperty("x"),particle.getDoubleProperty("y"),particle.getDoubleProperty("z")));
+            }
+            builder.setPositions(outPositions);
+            arraySizes.push_back(outPositions.size());
         }
-        types = types | State::Velocities;
-    } catch (const OpenMMException &) {
-        // do nothing    
-    }
-    try {
-        const SerializationNode& forcesNode = node.getChildNode("Forces");
-        for (int i = 0; i < (int) forcesNode.getChildren().size(); i++) {
-            const SerializationNode& particle = forcesNode.getChildren()[i];
-            outForces.push_back(Vec3(particle.getDoubleProperty("x"),particle.getDoubleProperty("y"),particle.getDoubleProperty("z")));
+        else if (child.getName() == "Velocities") {
+            vector<Vec3> outVelocities;
+            for (int i = 0; i < (int) child.getChildren().size(); i++) {
+                const SerializationNode& particle = child.getChildren()[i];
+                outVelocities.push_back(Vec3(particle.getDoubleProperty("x"),particle.getDoubleProperty("y"),particle.getDoubleProperty("z")));
+            }
+            builder.setVelocities(outVelocities);
+            arraySizes.push_back(outVelocities.size());
+        }
+        else if (child.getName() == "Forces") {
+            vector<Vec3> outForces;
+            for (int i = 0; i < (int) child.getChildren().size(); i++) {
+                const SerializationNode& particle = child.getChildren()[i];
+                outForces.push_back(Vec3(particle.getDoubleProperty("x"),particle.getDoubleProperty("y"),particle.getDoubleProperty("z")));
+            }
+            builder.setForces(outForces);
+            arraySizes.push_back(outForces.size());
         }
-        types = types | State::Forces;
-    } catch (const OpenMMException &) {
-        // do nothing
-    }
-    vector<int> arraySizes;
-    State::StateBuilder builder(outTime);
-    if (types & State::Positions) {
-        builder.setPositions(outPositions);
-        arraySizes.push_back(outPositions.size());
-    }  
-    if (types & State::Velocities) {
-        builder.setVelocities(outVelocities);
-        arraySizes.push_back(outVelocities.size());
-    }
-    if (types & State::Forces) {
-        builder.setForces(outForces);
-        arraySizes.push_back(outForces.size());
-    }
-    if (types & State::Energy) {
-        builder.setEnergy(kineticEnergy, potentialEnergy);
-    }
-    if (types & State::Parameters) {
-        builder.setParameters(outStateParams);
     }
-
     for (int i = 1; i < arraySizes.size(); i++) {
         if (arraySizes[i] != arraySizes[i-1]) {
             throw(OpenMMException("State Deserialization Particle Size Mismatch, check number of particles in Forces, Velocities, Positions!"));

serialization/tests/TestSerializeState.cpp

@@ -66,8 +66,8 @@ void testSerialization() {
     system.addForce(nonbonded);
 	system.addForce(new AndersenThermostat(393.3, 19.3));
 	system.addForce(new MonteCarloBarostat(25, 393.3, 25));
-	Integrator *intg = new LangevinIntegrator(300,79,0.002);
-	Context *ctxt = new Context(system, *intg);
+	LangevinIntegrator intg(300,79,0.002);
+	Context context(system, intg);
 	
 	// Set positions, velocities, forces
 	vector<Vec3> positions;
@@ -79,11 +79,11 @@ void testSerialization() {
 		velocities.push_back(Vec3( ((float) rand()/(float) RAND_MAX)*6.2, ((float) rand()/(float) RAND_MAX)*6.2, ((float) rand()/(float) RAND_MAX)*6.2));
 	}
 
-	ctxt->setPositions(positions);
-	ctxt->setVelocities(velocities);
+	context.setPositions(positions);
+	context.setVelocities(velocities);
 
 	// Serialize and then deserialize it.
-	State s1 = ctxt->getState(State::Positions | State::Velocities | State::Forces | State::Energy | State::Parameters);
+	State s1 = context.getState(State::Positions | State::Velocities | State::Forces | State::Energy | State::Parameters);
 
 	stringstream buffer;
     XmlSerializer::serialize<State>(&s1, "State", buffer);
@@ -132,6 +132,55 @@ void testSerialization() {
 		assert((it1->first).compare(it2->first) == 0);
 		ASSERT_EQUAL(it1->second, it2->second);
 	}
+    delete copy;
+
+    // Now create a series of States that include only one type of information.  Verify
+    // that serialization works correctly for them.
+
+    for (int types = 1; types <= 16; types *= 2) {
+        State s3 = context.getState(types);
+        stringstream buffer2;
+        XmlSerializer::serialize<State>(&s3, "State", buffer2);
+        copy = XmlSerializer::deserialize<State>(buffer2);
+        int foundTypes = 0;
+        try {
+            copy->getPositions();
+            foundTypes += State::Positions;
+        }
+        catch (...) {
+            // Ignore
+        }
+        try {
+            copy->getVelocities();
+            foundTypes += State::Velocities;
+        }
+        catch (...) {
+            // Ignore
+        }
+        try {
+            copy->getForces();
+            foundTypes += State::Forces;
+        }
+        catch (...) {
+            // Ignore
+        }
+        try {
+            copy->getPotentialEnergy();
+            foundTypes += State::Energy;
+        }
+        catch (...) {
+            // Ignore
+        }
+        try {
+            copy->getParameters();
+            foundTypes += State::Parameters;
+        }
+        catch (...) {
+            // Ignore
+        }
+        delete copy;
+        ASSERT_EQUAL(types, foundTypes);
+    }
 }
 
 int main() {