Added getLabFramePermanentDipoles headers to 4 files

plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h

@@ -325,6 +325,14 @@ public:
      */
     void getInducedDipoles(Context& context, std::vector<Vec3>& dipoles);
 
+    /**
+     * Get the fixed dipole moments of all particles in the global reference frame.
+     *
+     * @param context         the Context for which to get the fixed dipoles
+     * @param[out] dipoles    the fixed dipole moment of particle i is stored into the i'th element
+     */
+    void getLabFramePermanentDipoles(Context& context, std::vector<Vec3>& dipoles);
+
     /**
      * Get the electrostatic potential.
      *

plugins/amoeba/openmmapi/include/openmm/internal/AmoebaMultipoleForceImpl.h

@@ -84,6 +84,8 @@ public:
 
     void getInducedDipoles(ContextImpl& context, std::vector<Vec3>& dipoles);
     
+    void getLabFramePermanentDipoles(ContextImpl& context, std::vector<Vec3>& dipoles);
+
     void getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid,
                                    std::vector< double >& outputElectrostaticPotential);
 

plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.cpp

@@ -710,6 +710,27 @@ void ReferenceCalcAmoebaMultipoleForceKernel::getInducedDipoles(ContextImpl& con
     delete amoebaReferenceMultipoleForce;
 }
 
+void ReferenceCalcAmoebaMultipoleForceKernel::getLabFramePermanentDipoles(ContextImpl& context, vector<Vec3>& outputDipoles) {
+    int numParticles = context.getSystem().getNumParticles();
+    outputDipoles.resize(numParticles);
+
+    // Create an AmoebaReferenceMultipoleForce to do the calculation.
+    
+    AmoebaReferenceMultipoleForce* amoebaReferenceMultipoleForce = setupAmoebaReferenceMultipoleForce(context);
+    vector<RealVec>& posData = extractPositions(context);
+    
+    // Retrieve the induced dipoles.
+    
+//    vector<RealVec> inducedDipoles;
+//    amoebaReferenceMultipoleForce->calculateInducedDipoles(posData, charges, dipoles, quadrupoles, tholes,
+//            dampingFactors, polarity, axisTypes, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs, multipoleAtomCovalentInfo, inducedDipoles);
+//    for (int i = 0; i < numParticles; i++)
+//        outputDipoles[i] = inducedDipoles[i];
+//    delete amoebaReferenceMultipoleForce;
+}
+
+
+
 void ReferenceCalcAmoebaMultipoleForceKernel::getElectrostaticPotential(ContextImpl& context, const std::vector< Vec3 >& inputGrid,
                                                                         std::vector< double >& outputElectrostaticPotential) {
 

plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.h

@@ -374,6 +374,13 @@ public:
      * @param dipoles    the induced dipole moment of particle i is stored into the i'th element
      */
     void getInducedDipoles(ContextImpl& context, std::vector<Vec3>& dipoles);
+    /**
+     * Get the fixed dipole moments of all particles in the global reference frame.
+     * 
+     * @param context    the Context for which to get the fixed dipoles
+     * @param dipoles    the fixed dipole moment of particle i is stored into the i'th element
+     */
+    void getLabFramePermanentDipoles(ContextImpl& context, std::vector<Vec3>& dipoles);
     /** 
      * Calculate the electrostatic potential given vector of grid coordinates.
      *