Fixed bugs in CUDA implementation of AmoebaWcaDispersionForce

plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp

@@ -1526,6 +1526,16 @@ double CudaCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bool in
             if (48.033324*sqrt(max(total1, total2)/cu.getNumAtoms()) < inducedEpsilon)
                 break;
         }
+        vector<double> d;
+        labFrameDipoles->download(d);
+        const vector<int> order = cu.getAtomIndex();
+        for (int i = 0; i < 10; i++)
+            printf("%d %d\n", i, order[i]);
+        vector<Vec3> dv(order.size());
+        for (int i = 0; i < dv.size(); i++)
+            dv[order[i]] = Vec3(d[3*i], d[3*i+1], d[3*i+2]);
+        for (int i = 0; i < 10; i++)
+            printf("c %d %g %g %g\n", i, dv[i][0], dv[i][1], dv[i][2]);
         
         // Compute electrostatic force.
         

plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp

@@ -1553,6 +1553,10 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateForceAndEnergy( const std::ve
     setup( particlePositions, charges, dipoles, quadrupoles, tholes,
            dampingFactors, polarity, axisTypes, multipoleAtomZs, multipoleAtomXs, multipoleAtomYs,
            multipoleAtomCovalentInfo, particleData );
+    for (int i = 0; i < 10; i++)
+        printf("r %d %g %g %g\n", i, particleData[i].dipole[0], particleData[i].dipole[1], particleData[i].dipole[2]);
+//    for (int i = 0; i < 10; i++)
+//        printf("r %d %g %g %g\n", i, dipoles[3*i], dipoles[3*i+1], dipoles[3*i+2]);
 
     std::vector<RealVec> torques;
     initializeRealVecVector( torques );