Serialization records integration force groups (#4734)

openmmapi/include/openmm/CompoundIntegrator.h

@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2015-2020 Stanford University and the Authors.      *
+ * Portions copyright (c) 2015-2024 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -158,6 +158,23 @@ public:
      * @param steps   the number of time steps to take
      */
     void step(int steps);
+    /**
+     * Get which force groups to use for integration.  By default, all force groups
+     * are included.  This is interpreted as a set of bit flags: the forces from group i
+     * will be included if (groups&(1<<i)) != 0.
+     * 
+     * This method returns the integration force groups for the current Integator.
+     */
+    int getIntegrationForceGroups() const;
+    /**
+     * Set which force groups to use for integration.  By default, all force groups
+     * are included.  This is interpreted as a set of bit flags: the forces from group i
+     * will be included if (groups&(1<<i)) != 0.
+     * 
+     * Calling this method sets the integration force groups for all Integrators
+     * containined in this CompoundIntegrator.
+     */
+    void setIntegrationForceGroups(int groups);
 protected:
     /**
      * This will be called by the Context when it is created.  It informs the Integrator

openmmapi/src/CompoundIntegrator.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2015-2020 Stanford University and the Authors.      *
+ * Portions copyright (c) 2015-2024 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -99,6 +99,15 @@ void CompoundIntegrator::step(int steps) {
     integrators[currentIntegrator]->step(steps);
 }
 
+int CompoundIntegrator::getIntegrationForceGroups() const {
+    return integrators[currentIntegrator]->getIntegrationForceGroups();
+}
+
+void CompoundIntegrator::setIntegrationForceGroups(int groups) {
+    for (int i = 0; i < integrators.size(); i++)
+        integrators[i]->setIntegrationForceGroups(groups);
+}
+
 void CompoundIntegrator::initialize(ContextImpl& context) {
     if (integrators.size() == 0)
         throw OpenMMException("CompoundIntegrator must contain at least one Integrator");

plugins/drude/serialization/src/DrudeLangevinIntegratorProxy.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2013 Stanford University and the Authors.           *
+ * Portions copyright (c) 2013-2024 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -50,6 +50,7 @@ void DrudeLangevinIntegratorProxy::serialize(const void* object, SerializationNo
     node.setDoubleProperty("drudeTemperature", integrator.getDrudeTemperature());
     node.setDoubleProperty("drudeFriction", integrator.getDrudeFriction());
     node.setIntProperty("randomSeed", integrator.getRandomNumberSeed());
+    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
 }
 
 void* DrudeLangevinIntegratorProxy::deserialize(const SerializationNode& node) const {
@@ -60,5 +61,6 @@ void* DrudeLangevinIntegratorProxy::deserialize(const SerializationNode& node) c
             node.getDoubleProperty("drudeFriction"), node.getDoubleProperty("stepSize"));
     integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
     integrator->setRandomNumberSeed(node.getIntProperty("randomSeed"));
+    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));
     return integrator;
 }
\ No newline at end of file

plugins/drude/serialization/src/DrudeNoseHooverIntegratorProxy.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010 Stanford University and the Authors.           *
+ * Portions copyright (c) 2010-2024 Stanford University and the Authors.      *
  * Authors: Andrew C. Simmonett, Andreas Krämer                               *
  * Contributors:                                                              *
  *                                                                            *
@@ -57,6 +57,7 @@ void DrudeNoseHooverIntegratorProxy::serialize(const void* object, Serialization
     node.setIntProperty("chainLength", integrator.getThermostat().getChainLength());
     node.setIntProperty("numMTS", integrator.getThermostat().getNumMultiTimeSteps());
     node.setIntProperty("numYS", integrator.getThermostat().getNumYoshidaSuzukiTimeSteps());
+    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
 }
 
 void* DrudeNoseHooverIntegratorProxy::deserialize(const SerializationNode& node) const {
@@ -75,6 +76,7 @@ void* DrudeNoseHooverIntegratorProxy::deserialize(const SerializationNode& node)
     );
     integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
     integrator->setMaximumPairDistance(node.getDoubleProperty("maximumPairDistance"));
+    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));
 
     return integrator;
 }

plugins/drude/serialization/tests/TestSerializeDrudeLangevinIntegrator.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2013 Stanford University and the Authors.           *
+ * Portions copyright (c) 2013-2024 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -46,6 +46,7 @@ void testSerialization() {
 
     DrudeLangevinIntegrator integ1(301.1, 0.95, 10.5, 1.2, 0.001);
     integ1.setRandomNumberSeed(18);
+    integ1.setIntegrationForceGroups(3);
 
     // Serialize and then deserialize it.
 
@@ -61,6 +62,7 @@ void testSerialization() {
     ASSERT_EQUAL(integ1.getDrudeTemperature(), integ2.getDrudeTemperature());
     ASSERT_EQUAL(integ1.getDrudeFriction(), integ2.getDrudeFriction());
     ASSERT_EQUAL(integ1.getRandomNumberSeed(), integ2.getRandomNumberSeed());
+    ASSERT_EQUAL(integ1.getIntegrationForceGroups(), integ2.getIntegrationForceGroups());
 }
 
 int main() {

plugins/drude/serialization/tests/TestSerializeDrudeNoseHooverIntegrator.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010-2014 Stanford University and the Authors.      *
+ * Portions copyright (c) 2010-2024 Stanford University and the Authors.      *
  * Authors: Andrew C. Simmonett and Andreas Kraemer
  * Contributors:                                                              *
  *                                                                            *
@@ -51,6 +51,7 @@ void assertIntegratorsEqual(const DrudeNoseHooverIntegrator& integrator1, const
     ASSERT_EQUAL(integrator1.getConstraintTolerance(), integrator2.getConstraintTolerance());
     ASSERT_EQUAL(integrator1.getMaximumPairDistance(), integrator2.getMaximumPairDistance());
     ASSERT_EQUAL(integrator1.getNumThermostats(), integrator2.getNumThermostats());
+    ASSERT_EQUAL(integrator1.getIntegrationForceGroups(), integrator2.getIntegrationForceGroups());
     for (int i = 0; i < integrator1.getNumThermostats(); i++) {
         const auto &thermostat1 = integrator1.getThermostat(i);
         const auto &thermostat2 = integrator2.getThermostat(i);
@@ -84,6 +85,7 @@ void testSerialization() {
     system.addForce(new DrudeForce());
     for (int i=0; i<10; i++) system.addParticle(1.0);
     DrudeNoseHooverIntegrator integrator(331, 0.21, 1.1, 0.1, 0.004, 5, 5, 5);
+    integrator.setIntegrationForceGroups(3);
 
     // Serialize and then deserialize it.
     stringstream buffer2;

serialization/src/BrownianIntegratorProxy.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010 Stanford University and the Authors.           *
+ * Portions copyright (c) 2010-2024 Stanford University and the Authors.      *
  * Authors: Peter Eastman, Yutong Zhao                                        *
  * Contributors:                                                              *
  *                                                                            *
@@ -47,6 +47,7 @@ void BrownianIntegratorProxy::serialize(const void* object, SerializationNode& n
     node.setDoubleProperty("temperature", integrator.getTemperature());
     node.setDoubleProperty("friction", integrator.getFriction());
     node.setIntProperty("randomSeed", integrator.getRandomNumberSeed());
+    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
 }
 
 void* BrownianIntegratorProxy::deserialize(const SerializationNode& node) const {
@@ -57,5 +58,6 @@ void* BrownianIntegratorProxy::deserialize(const SerializationNode& node) const
                                                             node.getDoubleProperty("stepSize"));
     integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
     integrator->setRandomNumberSeed(node.getIntProperty("randomSeed"));
+    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));
     return integrator;
 }
\ No newline at end of file

serialization/src/CustomIntegratorProxy.cpp

@@ -65,6 +65,7 @@ void CustomIntegratorProxy::serialize(const void* object, SerializationNode& nod
         functions.createChildNode("Function", &integrator.getTabulatedFunction(i)).setStringProperty("name", integrator.getTabulatedFunctionName(i));
     node.setStringProperty("kineticEnergyExpression", integrator.getKineticEnergyExpression());
     node.setIntProperty("randomSeed", integrator.getRandomNumberSeed());
+    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
     node.setDoubleProperty("stepSize", integrator.getStepSize());
     node.setDoubleProperty("constraintTolerance", integrator.getConstraintTolerance());
 }
@@ -124,6 +125,7 @@ void* CustomIntegratorProxy::deserialize(const SerializationNode& node) const {
     }
     integrator->setKineticEnergyExpression(node.getStringProperty("kineticEnergyExpression"));
     integrator->setRandomNumberSeed(node.getIntProperty("randomSeed"));
+    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));
     integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
     return integrator;
 }

serialization/src/LangevinIntegratorProxy.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010 Stanford University and the Authors.           *
+ * Portions copyright (c) 2010-2024 Stanford University and the Authors.      *
  * Authors: Peter Eastman, Yutong Zhao                                        *
  * Contributors:                                                              *
  *                                                                            *
@@ -47,6 +47,7 @@ void LangevinIntegratorProxy::serialize(const void* object, SerializationNode& n
     node.setDoubleProperty("temperature", integrator.getTemperature());
     node.setDoubleProperty("friction", integrator.getFriction());
     node.setIntProperty("randomSeed", integrator.getRandomNumberSeed());
+    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
 }
 
 void* LangevinIntegratorProxy::deserialize(const SerializationNode& node) const {
@@ -57,5 +58,6 @@ void* LangevinIntegratorProxy::deserialize(const SerializationNode& node) const
                                                             node.getDoubleProperty("stepSize"));
     integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
     integrator->setRandomNumberSeed(node.getIntProperty("randomSeed"));
+    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));
     return integrator;
 }
\ No newline at end of file

serialization/src/LangevinMiddleIntegratorProxy.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010-2019 Stanford University and the Authors.      *
+ * Portions copyright (c) 2010-2024 Stanford University and the Authors.      *
  * Authors: Peter Eastman, Yutong Zhao                                        *
  * Contributors:                                                              *
  *                                                                            *
@@ -47,6 +47,7 @@ void LangevinMiddleIntegratorProxy::serialize(const void* object, SerializationN
     node.setDoubleProperty("temperature", integrator.getTemperature());
     node.setDoubleProperty("friction", integrator.getFriction());
     node.setIntProperty("randomSeed", integrator.getRandomNumberSeed());
+    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
 }
 
 void* LangevinMiddleIntegratorProxy::deserialize(const SerializationNode& node) const {
@@ -56,5 +57,6 @@ void* LangevinMiddleIntegratorProxy::deserialize(const SerializationNode& node)
             node.getDoubleProperty("friction"), node.getDoubleProperty("stepSize"));
     integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
     integrator->setRandomNumberSeed(node.getIntProperty("randomSeed"));
+    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));
     return integrator;
 }
\ No newline at end of file

serialization/src/NoseHooverIntegratorProxy.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010 Stanford University and the Authors.           *
+ * Portions copyright (c) 2010-2024 Stanford University and the Authors.      *
  * Authors: Andrew C. Simmonett, Andreas Krämer                               *
  * Contributors:                                                              *
  *                                                                            *
@@ -47,6 +47,7 @@ void NoseHooverIntegratorProxy::serialize(const void* object, SerializationNode&
     node.setDoubleProperty("constraintTolerance", integrator.getConstraintTolerance());
     node.setDoubleProperty("maximumPairDistance", integrator.getMaximumPairDistance());
     node.setBoolProperty("hasSubsystemThermostats", integrator.hasSubsystemThermostats());
+    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
     if (integrator.hasSubsystemThermostats()) {
         // Serialize all thermostats separately
         for (int i = 0; i < integrator.getNumThermostats(); i++){
@@ -123,6 +124,7 @@ void* NoseHooverIntegratorProxy::deserialize(const SerializationNode& node) cons
     }
     integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
     integrator->setMaximumPairDistance(node.getDoubleProperty("maximumPairDistance"));
+    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));
 
     return integrator;
 }

serialization/src/VariableLangevinIntegratorProxy.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010-2019 Stanford University and the Authors.      *
+ * Portions copyright (c) 2010-2024 Stanford University and the Authors.      *
  * Authors: Peter Eastman, Yutong Zhao                                        *
  * Contributors:                                                              *
  *                                                                            *
@@ -48,6 +48,7 @@ void VariableLangevinIntegratorProxy::serialize(const void* object, Serializatio
     node.setDoubleProperty("errorTol", integrator.getErrorTolerance());
     node.setDoubleProperty("maxStepSize", integrator.getMaximumStepSize());
     node.setIntProperty("randomSeed", integrator.getRandomNumberSeed());
+    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
 }
 
 void* VariableLangevinIntegratorProxy::deserialize(const SerializationNode& node) const {
@@ -60,6 +61,7 @@ void* VariableLangevinIntegratorProxy::deserialize(const SerializationNode& node
     integrator->setStepSize(node.getDoubleProperty("stepSize"));
     integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
     integrator->setRandomNumberSeed(node.getIntProperty("randomSeed"));
+    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));
     if (version > 1)
         integrator->setMaximumStepSize(node.getDoubleProperty("maxStepSize"));
     return integrator;

serialization/src/VariableVerletIntegratorProxy.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010-2019 Stanford University and the Authors.      *
+ * Portions copyright (c) 2010-2024 Stanford University and the Authors.      *
  * Authors: Peter Eastman, Yutong Zhao                                        *
  * Contributors:                                                              *
  *                                                                            *
@@ -45,6 +45,7 @@ void VariableVerletIntegratorProxy::serialize(const void* object, SerializationN
     node.setDoubleProperty("maxStepSize", integrator.getMaximumStepSize());
     node.setDoubleProperty("stepSize", integrator.getStepSize());
     node.setDoubleProperty("constraintTolerance", integrator.getConstraintTolerance());
+    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
 }
 
 void* VariableVerletIntegratorProxy::deserialize(const SerializationNode& node) const {
@@ -54,6 +55,7 @@ void* VariableVerletIntegratorProxy::deserialize(const SerializationNode& node)
     VariableVerletIntegrator *integrator = new VariableVerletIntegrator(node.getDoubleProperty("errorTol"));
     integrator->setStepSize(node.getDoubleProperty("stepSize"));
     integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
+    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));
     if (version > 1)
         integrator->setMaximumStepSize(node.getDoubleProperty("maxStepSize"));
     return integrator;

serialization/src/VerletIntegratorProxy.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010 Stanford University and the Authors.           *
+ * Portions copyright (c) 2010-2024 Stanford University and the Authors.      *
  * Authors: Peter Eastman, Yutong Zhao                                        *
  * Contributors:                                                              *
  *                                                                            *
@@ -44,6 +44,7 @@ void VerletIntegratorProxy::serialize(const void* object, SerializationNode& nod
     const VerletIntegrator& integrator = *reinterpret_cast<const VerletIntegrator*>(object);
     node.setDoubleProperty("stepSize", integrator.getStepSize());
     node.setDoubleProperty("constraintTolerance", integrator.getConstraintTolerance());
+    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
 }
 
 void* VerletIntegratorProxy::deserialize(const SerializationNode& node) const {
@@ -51,5 +52,6 @@ void* VerletIntegratorProxy::deserialize(const SerializationNode& node) const {
         throw OpenMMException("Unsupported version number");
     VerletIntegrator *integrator = new VerletIntegrator(node.getDoubleProperty("stepSize"));
     integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
+    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));
     return integrator;
 }
\ No newline at end of file

serialization/tests/TestSerializeIntegrator.cpp

@@ -52,17 +52,21 @@ using namespace std;
 
 void testSerializeVerletIntegrator() {
     VerletIntegrator *intg = new VerletIntegrator(0.00342);
+    intg->setIntegrationForceGroups(3);
     stringstream ss;
     XmlSerializer::serialize<Integrator>(intg, "VerletIntegrator", ss);
     VerletIntegrator *intg2 = dynamic_cast<VerletIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
     ASSERT_EQUAL(intg->getConstraintTolerance(), intg2->getConstraintTolerance());
     ASSERT_EQUAL(intg->getStepSize(), intg2->getStepSize());
+    ASSERT_EQUAL(intg->getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
     delete intg;
     delete intg2;
 }
 
 void testSerializeLangevinIntegrator() {
     LangevinIntegrator *intg = new LangevinIntegrator(372.4, 1.234, 0.0018);
+    intg->setRandomNumberSeed(10);
+    intg->setIntegrationForceGroups(3);
     stringstream ss;
     XmlSerializer::serialize<Integrator>(intg, "LangevinIntegrator", ss);
     LangevinIntegrator *intg2 = dynamic_cast<LangevinIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
@@ -71,12 +75,15 @@ void testSerializeLangevinIntegrator() {
     ASSERT_EQUAL(intg->getTemperature(), intg2->getTemperature());
     ASSERT_EQUAL(intg->getFriction(), intg2->getFriction());
     ASSERT_EQUAL(intg->getRandomNumberSeed(), intg2->getRandomNumberSeed());
+    ASSERT_EQUAL(intg->getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
     delete intg;
     delete intg2;
 }
 
 void testSerializeLangevinMiddleIntegrator() {
     LangevinMiddleIntegrator *intg = new LangevinMiddleIntegrator(372.4, 1.234, 0.0018);
+    intg->setRandomNumberSeed(10);
+    intg->setIntegrationForceGroups(3);
     stringstream ss;
     XmlSerializer::serialize<Integrator>(intg, "LangevinMiddleIntegrator", ss);
     LangevinMiddleIntegrator *intg2 = dynamic_cast<LangevinMiddleIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
@@ -85,12 +92,15 @@ void testSerializeLangevinMiddleIntegrator() {
     ASSERT_EQUAL(intg->getTemperature(), intg2->getTemperature());
     ASSERT_EQUAL(intg->getFriction(), intg2->getFriction());
     ASSERT_EQUAL(intg->getRandomNumberSeed(), intg2->getRandomNumberSeed());
+    ASSERT_EQUAL(intg->getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
     delete intg;
     delete intg2;
 }
 
 void testSerializeBrownianIntegrator() {
     BrownianIntegrator *intg = new BrownianIntegrator(243.1, 3.234, 0.0021);
+    intg->setRandomNumberSeed(10);
+    intg->setIntegrationForceGroups(3);
     stringstream ss;
     XmlSerializer::serialize<Integrator>(intg, "BrownianIntegrator", ss);
     BrownianIntegrator *intg2 = dynamic_cast<BrownianIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
@@ -99,6 +109,7 @@ void testSerializeBrownianIntegrator() {
     ASSERT_EQUAL(intg->getTemperature(), intg2->getTemperature());
     ASSERT_EQUAL(intg->getFriction(), intg2->getFriction());
     ASSERT_EQUAL(intg->getRandomNumberSeed(), intg2->getRandomNumberSeed());
+    ASSERT_EQUAL(intg->getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
     delete intg;
     delete intg2;
 }
@@ -106,6 +117,7 @@ void testSerializeBrownianIntegrator() {
 void testSerializeVariableVerletIntegrator() {
     VariableVerletIntegrator intg(0.04234);
     intg.setMaximumStepSize(0.32);
+    intg.setIntegrationForceGroups(3);
     stringstream ss;
     XmlSerializer::serialize<Integrator>(&intg, "VariableVerletIntegrator", ss);
     VariableVerletIntegrator *intg2 = dynamic_cast<VariableVerletIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
@@ -113,12 +125,15 @@ void testSerializeVariableVerletIntegrator() {
     ASSERT_EQUAL(intg.getStepSize(), intg2->getStepSize());
     ASSERT_EQUAL(intg.getErrorTolerance(), intg2->getErrorTolerance());
     ASSERT_EQUAL(intg.getMaximumStepSize(), intg2->getMaximumStepSize());
+    ASSERT_EQUAL(intg.getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
     delete intg2;
 }
 
 void testSerializeVariableLangevinIntegrator() {
     VariableLangevinIntegrator intg(243.1, 3.234, 0.0021);
     intg.setMaximumStepSize(0.32);
+    intg.setRandomNumberSeed(10);
+    intg.setIntegrationForceGroups(3);
     stringstream ss;
     XmlSerializer::serialize<Integrator>(&intg, "VariableLangevinIntegrator", ss);
     VariableLangevinIntegrator *intg2 = dynamic_cast<VariableLangevinIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
@@ -129,11 +144,14 @@ void testSerializeVariableLangevinIntegrator() {
     ASSERT_EQUAL(intg.getTemperature(), intg2->getTemperature());
     ASSERT_EQUAL(intg.getRandomNumberSeed(), intg2->getRandomNumberSeed());
     ASSERT_EQUAL(intg.getMaximumStepSize(), intg2->getMaximumStepSize());
+    ASSERT_EQUAL(intg.getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
     delete intg2;
 }
 
 void testSerializeCustomIntegrator() {
     CustomIntegrator *intg = new CustomIntegrator(0.002234);
+    intg->setRandomNumberSeed(10);
+    intg->setIntegrationForceGroups(3);
     intg->addPerDofVariable("temp",0);
     vector<Vec3> initialValues(123);
     for(int i = 0; i < 123; i++)
@@ -209,6 +227,7 @@ void testSerializeCustomIntegrator() {
     }
     ASSERT_EQUAL(intg->getKineticEnergyExpression(), intg2->getKineticEnergyExpression());
     ASSERT_EQUAL(intg->getRandomNumberSeed(), intg2->getRandomNumberSeed());
+    ASSERT_EQUAL(intg->getIntegrationForceGroups(), intg2->getIntegrationForceGroups());
     ASSERT_EQUAL(intg->getStepSize(), intg2->getStepSize());
     ASSERT_EQUAL(intg->getConstraintTolerance(), intg2->getConstraintTolerance());
     ASSERT_EQUAL(intg->getNumTabulatedFunctions(), intg2->getNumTabulatedFunctions());
@@ -233,10 +252,12 @@ void testSerializeCompoundIntegrator() {
     integ.addIntegrator(new LangevinIntegrator(372.4, 1.234, 0.0018));
     integ.addIntegrator(new VerletIntegrator(0.002));
     integ.setCurrentIntegrator(1);
+    integ.setIntegrationForceGroups(3);
     stringstream ss;
     XmlSerializer::serialize<Integrator>(&integ, "CompoundIntegrator", ss);
     CompoundIntegrator *integ2 = dynamic_cast<CompoundIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
     ASSERT_EQUAL(integ.getCurrentIntegrator(), integ2->getCurrentIntegrator());
+    ASSERT_EQUAL(integ.getIntegrationForceGroups(), integ2->getIntegrationForceGroups());
     LangevinIntegrator& langevin1 = dynamic_cast<LangevinIntegrator&>(integ.getIntegrator(0));
     LangevinIntegrator& langevin2 = dynamic_cast<LangevinIntegrator&>(integ2->getIntegrator(0));
     ASSERT_EQUAL(langevin1.getConstraintTolerance(), langevin2.getConstraintTolerance());

serialization/tests/TestSerializeNoseHooverIntegrator.cpp

@@ -45,6 +45,7 @@ void assertIntegratorsEqual(const NoseHooverIntegrator& integrator1, const NoseH
     ASSERT_EQUAL(integrator1.getConstraintTolerance(), integrator2.getConstraintTolerance());
     ASSERT_EQUAL(integrator1.getMaximumPairDistance(), integrator2.getMaximumPairDistance());
     ASSERT_EQUAL(integrator1.getNumThermostats(), integrator2.getNumThermostats());
+    ASSERT_EQUAL(integrator1.getIntegrationForceGroups(), integrator2.getIntegrationForceGroups());
     for (int i = 0; i < integrator1.getNumThermostats(); i++) {
         const auto &thermostat1 = integrator1.getThermostat(i);
         const auto &thermostat2 = integrator2.getThermostat(i);
@@ -82,6 +83,7 @@ void testSerialization() {
     integrator_sub.addSubsystemThermostat(
         {0,1,2,3,4,7}, {{0,7}}, 301.1, 1.1, 1.2, 1.3, 9, 2, 5
     );
+    integrator_sub.setIntegrationForceGroups(3);
 
     // Serialize and then deserialize it.