--- branches/development/src/nonbonded/MAW.cpp	2011/05/27 16:45:44	1571
+++ trunk/src/nonbonded/MAW.cpp	2013/06/16 15:15:42	1879
@@ -35,8 +35,9 @@
  *                                                                      
  * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
  * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
- * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
- * [4]  Vardeman & Gezelter, in progress (2009).                        
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
+ * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
 
 #include <stdio.h>
@@ -50,53 +51,43 @@ namespace OpenMD {
 
 namespace OpenMD {
 
-  MAW::MAW() : name_("MAW"), initialized_(false), forceField_(NULL), 
-                   shiftedPot_(false), shiftedFrc_(false) {}
+  MAW::MAW() : name_("MAW"), initialized_(false), forceField_(NULL) {}
   
   void MAW::initialize() {    
 
     ForceField::NonBondedInteractionTypeContainer* nbiTypes = forceField_->getNonBondedInteractionTypes();
     ForceField::NonBondedInteractionTypeContainer::MapTypeIterator j;
     NonBondedInteractionType* nbt;
+    ForceField::NonBondedInteractionTypeContainer::KeyType keys;
 
     for (nbt = nbiTypes->beginType(j); nbt != NULL; 
          nbt = nbiTypes->nextType(j)) {
       
       if (nbt->isMAW()) {
-        pair<AtomType*, AtomType*> atypes = nbt->getAtomTypes();
-        
-        GenericData* data = nbt->getPropertyByName("MAW");
-        if (data == NULL) {
-          sprintf( painCave.errMsg, "MAW::initialize could not find\n"
-                   "\tMAW parameters for %s - %s interaction.\n", 
-                   atypes.first->getName().c_str(),
-                   atypes.second->getName().c_str());
-          painCave.severity = OPENMD_ERROR;
-          painCave.isFatal = 1;
-          simError(); 
-        }
-        
-        MAWData* mawData = dynamic_cast<MAWData*>(data);
-        if (mawData == NULL) {
+        keys = nbiTypes->getKeys(j);
+        AtomType* at1 = forceField_->getAtomType(keys[0]);
+        AtomType* at2 = forceField_->getAtomType(keys[1]);
+
+        MAWInteractionType* mit = dynamic_cast<MAWInteractionType*>(nbt);
+
+        if (mit == NULL) {
           sprintf( painCave.errMsg,
-                   "MAW::initialize could not convert GenericData to\n"
-                   "\tMAWData for %s - %s interaction.\n", 
-                   atypes.first->getName().c_str(),
-                   atypes.second->getName().c_str());
+                   "MAW::initialize could not convert NonBondedInteractionType\n"
+                   "\tto MAWInteractionType for %s - %s interaction.\n", 
+                   at1->getName().c_str(),
+                   at2->getName().c_str());
           painCave.severity = OPENMD_ERROR;
           painCave.isFatal = 1;
           simError();          
         }
         
-        MAWParam mawParam = mawData->getData();
-
-        RealType De = mawParam.De;
-        RealType beta = mawParam.beta;
-        RealType Re = mawParam.Re;
-        RealType ca1 = mawParam.ca1;
-        RealType cb1 = mawParam.cb1;
+        RealType De = mit->getD();
+        RealType beta = mit->getBeta();
+        RealType Re = mit->getR();
+        RealType ca1 = mit->getCA1();
+        RealType cb1 = mit->getCB1();
         
-        addExplicitInteraction(atypes.first, atypes.second, 
+        addExplicitInteraction(at1, at2, 
                                De, beta, Re, ca1, cb1);
       }
     }  
@@ -172,18 +163,18 @@ namespace OpenMD {
       myPot  = D_e * (expfnc2  - 2.0 * expfnc);
       myDeriv   = 2.0 * D_e * beta * (expfnc - expfnc2);
       
-      if (MAW::shiftedPot_ || MAW::shiftedFrc_) {
+      if (idat.shiftedPot || idat.shiftedForce) {
         exptC     = -beta*( *(idat.rcut)  - R_e);
         expfncC   = exp(exptC);
         expfnc2C  = expfncC*expfncC;
       }
       
-      if (MAW::shiftedPot_) {
+      if (idat.shiftedPot) {
         myPotC = D_e * (expfnc2C - 2.0 * expfncC);
         myDerivC = 0.0;
-      } else if (MAW::shiftedFrc_) {
+      } else if (idat.shiftedForce) {
         myPotC = D_e * (expfnc2C - 2.0 * expfncC);
-        myDerivC  = 2.0 * D_e * beta * (expfnc2C - expfnc2C);
+        myDerivC  = 2.0 * D_e * beta * (expfncC - expfnc2C);
         myPotC += myDerivC * ( *(idat.rij)  -  *(idat.rcut) );
       } else {
         myPotC = 0.0;
@@ -194,7 +185,6 @@ namespace OpenMD {
       RealType y = r.y();
       RealType z = r.z();
       RealType x2 = x * x;
-      RealType y2 = y * y;
       RealType z2 = z * z;
 
       RealType r3 = *(idat.r2) *  *(idat.rij) ;
@@ -221,7 +211,7 @@ namespace OpenMD {
       
       RealType pot_temp = *(idat.vdwMult) * Vmorse * Vang;
       *(idat.vpair) += pot_temp;
-      idat.pot[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
+      (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
            
       Vector3d dVmorsedr = (myDeriv - myDerivC) * Vector3d(x, y, z) /  *(idat.rij) ;