Merge pull request #737 from peastman/master

DrudeForce did not implement getBondedParticles()

plugins/drude/openmmapi/include/openmm/internal/DrudeForceImpl.h

@@ -64,6 +64,7 @@ public:
     }
     std::vector<std::string> getKernelNames();
     void updateParametersInContext(ContextImpl& context);
+    std::vector<std::pair<int, int> > getBondedParticles() const;
 private:
     const DrudeForce& owner;
     Kernel kernel;

plugins/drude/openmmapi/src/DrudeForceImpl.cpp

@@ -146,8 +146,8 @@ double DrudeForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeFor
     return 0.0;
 }
 
-std::vector<std::string> DrudeForceImpl::getKernelNames() {
-    std::vector<std::string> names;
+vector<string> DrudeForceImpl::getKernelNames() {
+    vector<string> names;
     names.push_back(CalcDrudeForceKernel::Name());
     return names;
 }
@@ -155,3 +155,14 @@ std::vector<std::string> DrudeForceImpl::getKernelNames() {
 void DrudeForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcDrudeForceKernel>().copyParametersToContext(context, owner);
 }
+
+vector<pair<int, int> > DrudeForceImpl::getBondedParticles() const {
+    int numParticles = owner.getNumParticles();
+    vector<pair<int, int> > bonds(numParticles);
+    for (int i = 0; i < numParticles; i++) {
+        int p2, p3, p4;
+        double charge, polarizability, aniso12, aniso34;
+        owner.getParticleParameters(i, bonds[i].first, bonds[i].second, p2, p3, p4, charge, polarizability, aniso12, aniso34);
+    }
+    return bonds;
+}