Elimination of setPeriodic method in tabulated functions

openmmapi/include/openmm/TabulatedFunction.h

@@ -68,12 +68,6 @@ public:
      *
      */
     bool getPeriodic() const;
-    /**
-     * Set the periodicity status for the tabulated function.
-     *
-     * @param periodic       whether the function is periodic with period L = max - min
-     */
-    void setPeriodic(bool periodic);
 protected:
     bool periodic;
 };

openmmapi/src/TabulatedFunction.cpp

@@ -39,10 +39,6 @@ bool TabulatedFunction::getPeriodic() const {
     return periodic;
 }
 
-void TabulatedFunction::setPeriodic(bool periodic) {
-    this->periodic = periodic;
-}
-
 Continuous1DFunction::Continuous1DFunction(const vector<double>& values, double min, double max, bool periodic) {
     this->periodic = periodic;
     setFunctionParameters(values, min, max);

serialization/tests/TestSerializeTabulatedFunctions.cpp

@@ -63,16 +63,29 @@ void testContinuous1DFunction() {
     ASSERT_EQUAL(values.size(), values2.size());
     for (int j = 0; j < (int) values.size(); j++)
         ASSERT_EQUAL(values[j], values2[j]);
+}
 
-    // Same test with periodic function:
+void testPeriodicContinuous1DFunction() {
+    // Create a function.
 
-    values.push_back(values[0]);
-    function.setPeriodic(true);
-    function.setFunctionParameters(values, min, max);
-    stringstream newBuffer;
-    XmlSerializer::serialize<Continuous1DFunction>(&function, "Function", newBuffer);
-    Continuous1DFunction* newCopy = XmlSerializer::deserialize<Continuous1DFunction>(newBuffer);
-    newCopy->getFunctionParameters(values2, min2, max2);
+    double min = 0.5, max = 1.5;
+    vector<double> values(60);
+    for (int i = 0; i < (int) values.size()-1; i++)
+        values[i] = sin((double) i);
+    values[values.size()-1] = values[0];
+    Continuous1DFunction function(values, min, max, true);
+
+    // Serialize and then deserialize it.
+
+    stringstream buffer;
+    XmlSerializer::serialize<Continuous1DFunction>(&function, "Function", buffer);
+    Continuous1DFunction* copy = XmlSerializer::deserialize<Continuous1DFunction>(buffer);
+
+    // Compare the two forces to see if they are identical.
+
+    double min2, max2;
+    vector<double> values2;
+    copy->getFunctionParameters(values2, min2, max2);
     ASSERT_EQUAL(min, min2);
     ASSERT_EQUAL(max, max2);
     ASSERT_EQUAL(values.size(), values2.size());

tests/TestCustomNonbondedForce.h

@@ -355,14 +355,26 @@ void testContinuous1DFunction() {
         double energy = (x < 1.0 || x > 6.0 ? 0.0 : sin(x-1.0))+1.0;
         ASSERT_EQUAL_TOL(energy, state.getPotentialEnergy(), 1e-4);
     }
+}
 
+void testPeriodicContinuous1DFunction() {
+    System system;
+    system.addParticle(1.0);
+    system.addParticle(1.0);
+    VerletIntegrator integrator(0.01);
+    CustomNonbondedForce* forceField = new CustomNonbondedForce("fn(r)+1");
+    forceField->addParticle(vector<double>());
+    forceField->addParticle(vector<double>());
+    vector<double> table;
     double twoPi = 8.0*atan(1.0);
     for (int i = 0; i < 20; i++)
-        table[i] = sin(i*twoPi/20.0);
-    table[20] = table[0];
-    continuous1DFunction->setFunctionParameters(table, 1.0, twoPi+1.0);
-    continuous1DFunction->setPeriodic(true);
-    context.reinitialize();
+        table.push_back(sin(i*twoPi/20.0));
+    table.push_back(table[0]);
+    Continuous1DFunction* continuous1DFunction = new Continuous1DFunction(table, 1.0, twoPi+1.0);
+    forceField->addTabulatedFunction("fn", continuous1DFunction);
+    system.addForce(forceField);
+    Context context(system, integrator, platform);
+    vector<Vec3> positions(2);
     positions[0] = Vec3(0, 0, 0);
     for (int i = 1; i < 30; i++) {
         double x = (7.0/30.0)*i;