Fixed units for AMOEBA dipole and quadrupole moment (now returns Debye and...

Fixed units for AMOEBA dipole and quadrupole moment (now returns Debye and Debye * Angstrom, not Debye/10 and Debye*Angstrom/100.)  Rationale is that Debye/10 is not a common physical unit.  Note that CUDA platform still gets quadrupole to be incorrect.

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

@@ -1713,18 +1713,18 @@ void CudaCalcAmoebaMultipoleForceKernel::computeSystemMultipoleMoments(ContextIm
     double debye = 4.80321;
     outputMultipoleMoments.resize(13);
     outputMultipoleMoments[0] = totalCharge;
-    outputMultipoleMoments[1] = xdpl*debye;
-    outputMultipoleMoments[2] = ydpl*debye;
-    outputMultipoleMoments[3] = zdpl*debye;
-    outputMultipoleMoments[4] = xxqdp*debye;
-    outputMultipoleMoments[5] = xyqdp*debye;
-    outputMultipoleMoments[6] = xzqdp*debye;
-    outputMultipoleMoments[7] = yxqdp*debye;
-    outputMultipoleMoments[8] = yyqdp*debye;
-    outputMultipoleMoments[9] = yzqdp*debye;
-    outputMultipoleMoments[10] = zxqdp*debye;
-    outputMultipoleMoments[11] = zyqdp*debye;
-    outputMultipoleMoments[12] = zzqdp*debye;
+    outputMultipoleMoments[1] = 10.0*xdpl*debye;
+    outputMultipoleMoments[2] = 10.0*ydpl*debye;
+    outputMultipoleMoments[3] = 10.0*zdpl*debye;
+    outputMultipoleMoments[4] = 100.0*xxqdp*debye;
+    outputMultipoleMoments[5] = 100.0*xyqdp*debye;
+    outputMultipoleMoments[6] = 100.0*xzqdp*debye;
+    outputMultipoleMoments[7] = 100.0*yxqdp*debye;
+    outputMultipoleMoments[8] = 100.0*yyqdp*debye;
+    outputMultipoleMoments[9] = 100.0*yzqdp*debye;
+    outputMultipoleMoments[10] = 100.0*zxqdp*debye;
+    outputMultipoleMoments[11] = 100.0*zyqdp*debye;
+    outputMultipoleMoments[12] = 100.0*zzqdp*debye;
 }
 
 void CudaCalcAmoebaMultipoleForceKernel::getSystemMultipoleMoments(ContextImpl& context, vector<double>& outputMultipoleMoments) {

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

@@ -1666,14 +1666,14 @@ void AmoebaReferenceMultipoleForce::calculateAmoebaSystemMultipoleMoments( const
 
     outputMultipoleMoments[0]  = netchg;
 
-    dpl                       *= debye;
+    dpl                       *= 10.0*debye;
     outputMultipoleMoments[1]  = dpl[0];
     outputMultipoleMoments[2]  = dpl[1];
     outputMultipoleMoments[3]  = dpl[2];
     
     debye *= 3.0;
     for( unsigned int ii = 4; ii < 13; ii++ ){
-        outputMultipoleMoments[ii] *= debye;
+        outputMultipoleMoments[ii] *= 100.0*debye;
     }
 
     return;