--- branches/development/src/nonbonded/MAW.cpp	2011/04/27 18:38:15	1549
+++ branches/development/src/nonbonded/MAW.cpp	2011/05/27 16:45:44	1571
@@ -129,7 +129,7 @@ namespace OpenMD {
     if (!initialized_) initialize();
     
     map<pair<AtomType*, AtomType*>, MAWInteractionData>::iterator it;
-    it = MixingMap.find(idat.atypes);
+    it = MixingMap.find( idat.atypes );
     if (it != MixingMap.end()) {
       MAWInteractionData mixer = (*it).second;
       
@@ -151,17 +151,17 @@ namespace OpenMD {
       if (j_is_Metal) {
         // rotate the inter-particle separation into the two different 
         // body-fixed coordinate systems:
-        r = idat.A1 * idat.d;
-        Atrans = idat.A1.transpose();
+        r = *(idat.A1) * *(idat.d);
+        Atrans = idat.A1->transpose();
       } else {
         // negative sign because this is the vector from j to i:       
-        r = -idat.A2 * idat.d;
-        Atrans = idat.A2.transpose();
+        r = -*(idat.A2) * *(idat.d);
+        Atrans = idat.A2->transpose();
       }
       
       // V(r) = D_e exp(-a(r-re)(exp(-a(r-re))-2)
       
-      RealType expt     = -beta*(idat.rij - R_e);
+      RealType expt     = -beta*( *(idat.rij) - R_e);
       RealType expfnc   = exp(expt);
       RealType expfnc2  = expfnc*expfnc;
       
@@ -173,7 +173,7 @@ namespace OpenMD {
       myDeriv   = 2.0 * D_e * beta * (expfnc - expfnc2);
       
       if (MAW::shiftedPot_ || MAW::shiftedFrc_) {
-        exptC     = -beta*(idat.rcut - R_e);
+        exptC     = -beta*( *(idat.rcut)  - R_e);
         expfncC   = exp(exptC);
         expfnc2C  = expfncC*expfncC;
       }
@@ -184,7 +184,7 @@ namespace OpenMD {
       } else if (MAW::shiftedFrc_) {
         myPotC = D_e * (expfnc2C - 2.0 * expfncC);
         myDerivC  = 2.0 * D_e * beta * (expfnc2C - expfnc2C);
-        myPotC += myDerivC * (idat.rij - idat.rcut);
+        myPotC += myDerivC * ( *(idat.rij)  -  *(idat.rcut) );
       } else {
         myPotC = 0.0;
         myDerivC = 0.0;
@@ -197,8 +197,8 @@ namespace OpenMD {
       RealType y2 = y * y;
       RealType z2 = z * z;
 
-      RealType r3 = idat.r2 * idat.rij;
-      RealType r4 = idat.r2 * idat.r2;
+      RealType r3 = *(idat.r2) *  *(idat.rij) ;
+      RealType r4 = *(idat.r2) *  *(idat.r2);
 
       // angular modulation of morse part of potential to approximate 
       // the squares of the two HOMO lone pair orbitals in water:
@@ -216,18 +216,19 @@ namespace OpenMD {
       // Vmorse(r)*[a*x2/r2 + b*z/r + (1-a-b)]
        
       RealType Vmorse = (myPot - myPotC);
-      RealType Vang = ca1 * x2 / idat.r2 + cb1 * z / idat.rij + (0.8 - ca1 / 3.0);
-         
-      RealType pot_temp = idat.vdwMult * Vmorse * Vang;
-      idat.vpair += pot_temp;
-      idat.pot[0] += idat.sw * pot_temp;
+      RealType Vang = ca1 * x2 / *(idat.r2) + 
+        cb1 * z /  *(idat.rij)  + (0.8 - ca1 / 3.0);
+      
+      RealType pot_temp = *(idat.vdwMult) * Vmorse * Vang;
+      *(idat.vpair) += pot_temp;
+      idat.pot[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
            
-      Vector3d dVmorsedr = (myDeriv - myDerivC) * Vector3d(x, y, z) / idat.rij;
-    
-      Vector3d dVangdr = Vector3d(-2.0 * ca1 * x2 * x / r4 + 2.0 * ca1 * x / idat.r2 - cb1 * x * z / r3,
-                                  -2.0 * ca1 * x2 * y / r4                           - cb1 * z * y / r3,
-                                  -2.0 * ca1 * x2 * z / r4 + cb1 / idat.rij          - cb1 * z2  / r3);
+      Vector3d dVmorsedr = (myDeriv - myDerivC) * Vector3d(x, y, z) /  *(idat.rij) ;
       
+      Vector3d dVangdr = Vector3d(-2.0 * ca1 * x2 * x / r4 + 2.0 * ca1 * x / *(idat.r2) - cb1 * x * z / r3,
+                                  -2.0 * ca1 * x2 * y / r4 - cb1 * z * y / r3,
+                                  -2.0 * ca1 * x2 * z / r4 + cb1 /  *(idat.rij)           - cb1 * z2  / r3);
+      
       // chain rule to put these back on x, y, z
 
       Vector3d dvdr = Vang * dVmorsedr + Vmorse * dVangdr;
@@ -235,26 +236,26 @@ namespace OpenMD {
       // Torques for Vang using method of Price:
       // S. L. Price, A. J. Stone, and M. Alderton, Mol. Phys. 52, 987 (1984).
       
-      Vector3d dVangdu = Vector3d(cb1 * y / idat.rij,
-                                  2.0 * ca1 * x * z / idat.r2 - cb1 * x / idat.rij,
-                                  -2.0 * ca1 * y * x / idat.r2);
+      Vector3d dVangdu = Vector3d(cb1 * y /  *(idat.rij) ,
+                                  2.0 * ca1 * x * z / *(idat.r2) - cb1 * x /  *(idat.rij),
+                                  -2.0 * ca1 * y * x / *(idat.r2));
 
       // do the torques first since they are easy:
       // remember that these are still in the body fixed axes    
 
-      Vector3d trq = idat.vdwMult * Vmorse * dVangdu * idat.sw;
+      Vector3d trq = *(idat.vdwMult) * Vmorse * dVangdu * *(idat.sw);
 
       // go back to lab frame using transpose of rotation matrix:
       
       if (j_is_Metal) {
-        idat.t1 += Atrans * trq;
+        *(idat.t1) += Atrans * trq;
       } else {
-        idat.t2 += Atrans * trq;
+        *(idat.t2) += Atrans * trq;
       }
 
       // Now, on to the forces (still in body frame of water)
 
-      Vector3d ftmp = idat.vdwMult * idat.sw * dvdr;
+      Vector3d ftmp = *(idat.vdwMult) * *(idat.sw) * dvdr;
 
       // rotate the terms back into the lab frame:
       Vector3d flab;
@@ -264,7 +265,7 @@ namespace OpenMD {
         flab = - Atrans * ftmp;
       }
       
-      idat.f1 += flab;
+      *(idat.f1) += flab;
     }
     return;