--- trunk/src/brains/Stats.cpp	2013/01/15 16:28:42	1834
+++ trunk/src/brains/Stats.cpp	2014/09/26 22:22:28	2022
@@ -35,7 +35,7 @@
  *                                                                      
  * [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).          
+ * [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).
  */
@@ -201,6 +201,14 @@ namespace OpenMD {
     data_[HYDROGENBONDING_POTENTIAL] = hydrogenbonding_potential;
     statsMap_["HYDROGENBONDING_POTENTIAL"] =  HYDROGENBONDING_POTENTIAL;
 
+    StatsData reciprocal_potential;
+    reciprocal_potential.units =  "kcal/mol";
+    reciprocal_potential.title =  "Reciprocal Space Potential";    
+    reciprocal_potential.dataType = "RealType";
+    reciprocal_potential.accumulator = new Accumulator();
+    data_[RECIPROCAL_POTENTIAL] = reciprocal_potential;
+    statsMap_["RECIPROCAL_POTENTIAL"] =  RECIPROCAL_POTENTIAL;
+
     StatsData short_range_potential;
     short_range_potential.units =  "kcal/mol";
     short_range_potential.title =  "Short Range Potential";
@@ -273,6 +281,14 @@ namespace OpenMD {
     data_[SYSTEM_DIPOLE] = system_dipole;
     statsMap_["SYSTEM_DIPOLE"] =  SYSTEM_DIPOLE;
 
+    StatsData system_quadrupole;
+    system_quadrupole.units =  "C*m*m";
+    system_quadrupole.title =  "System Quadrupole";
+    system_quadrupole.dataType = "Mat3x3d";
+    system_quadrupole.accumulator = new MatrixAccumulator();
+    data_[SYSTEM_QUADRUPOLE] = system_quadrupole;
+    statsMap_["SYSTEM_QUADRUPOLE"] =  SYSTEM_QUADRUPOLE;
+
     StatsData tagged_pair_distance;
     tagged_pair_distance.units =  "Ang";
     tagged_pair_distance.title =  "Tagged_Pair_Distance";
@@ -312,6 +328,30 @@ namespace OpenMD {
     electronic_temperature.accumulator = new Accumulator();
     data_[ELECTRONIC_TEMPERATURE] = electronic_temperature;
     statsMap_["ELECTRONIC_TEMPERATURE"] = ELECTRONIC_TEMPERATURE;
+
+    StatsData com;
+    com.units =  "A";
+    com.title =  "Center of Mass";
+    com.dataType = "Vector3d";
+    com.accumulator = new VectorAccumulator();
+    data_[COM] = com;
+    statsMap_["COM"] =  COM;
+
+    StatsData comVel;
+    comVel.units =  "A/fs";
+    comVel.title =  "Center of Mass Velocity";
+    comVel.dataType = "Vector3d";
+    comVel.accumulator = new VectorAccumulator();
+    data_[COM_VELOCITY] = comVel;
+    statsMap_["COM_VELOCITY"] =  COM_VELOCITY;
+
+    StatsData angMom;
+    angMom.units =  "amu A^2/fs";
+    angMom.title =  "Angular Momentum";
+    angMom.dataType = "Vector3d";
+    angMom.accumulator = new VectorAccumulator();
+    data_[ANGULAR_MOMENTUM] = angMom;
+    statsMap_["ANGULAR_MOMENTUM"] =  ANGULAR_MOMENTUM;
 
     // Now, set some defaults in the mask:
 
@@ -344,6 +384,14 @@ namespace OpenMD {
       statsMask_.set(SYSTEM_DIPOLE);
     }
 
+    // Why do we have both of these?
+    if (simParams->getAccumulateBoxQuadrupole()) {
+      statsMask_.set(SYSTEM_QUADRUPOLE);
+    }
+    if (info_->getCalcBoxQuadrupole()){
+      statsMask_.set(SYSTEM_QUADRUPOLE);
+    }
+
     if (simParams->havePrintHeatFlux()) {
       if (simParams->getPrintHeatFlux()){
         statsMask_.set(HEATFLUX);
@@ -379,6 +427,10 @@ namespace OpenMD {
     }   
   }
 
+  Stats::~Stats() {
+    data_.clear();
+    statsMap_.clear();
+  }
 
   std::string Stats::getTitle(int index) {
     assert(index >=0 && index < ENDINDEX);
@@ -396,7 +448,6 @@ namespace OpenMD {
   }
 
   void Stats::collectStats(){
-    Globals* simParams = info_->getSimParams();
     Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot();
     Thermo thermo(info_);
    
@@ -433,6 +484,9 @@ namespace OpenMD {
         case SYSTEM_DIPOLE:
           dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getSystemDipole());
           break;
+        case SYSTEM_QUADRUPOLE:
+          dynamic_cast<MatrixAccumulator *>(data_[i].accumulator)->add(thermo.getSystemQuadrupole());
+          break;
         case HEATFLUX:
           dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getHeatFlux());
           break;
@@ -463,6 +517,9 @@ namespace OpenMD {
         case HYDROGENBONDING_POTENTIAL:
           dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getLongRangePotentials()[HYDROGENBONDING_FAMILY]);
           break;
+        case RECIPROCAL_POTENTIAL:
+          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getReciprocalPotential());
+          break;
         case SHORT_RANGE_POTENTIAL:
           dynamic_cast<Accumulator *>(data_[i].accumulator)->add(snap->getShortRangePotential());
           break;
@@ -487,6 +544,18 @@ namespace OpenMD {
         case TAGGED_PAIR_DISTANCE:
           dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getTaggedAtomPairDistance());
           break;
+        case ELECTRONIC_TEMPERATURE:
+          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getElectronicTemperature());
+          break; 
+        case COM:
+          dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getCom());
+          break;
+        case COM_VELOCITY:
+          dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getComVel());
+          break;
+        case ANGULAR_MOMENTUM:
+          dynamic_cast<VectorAccumulator *>(data_[i].accumulator)->add(thermo.getAngularMomentum());
+          break;
           /*
         case SHADOWH:
           dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getShadowHamiltionian());
@@ -495,9 +564,6 @@ namespace OpenMD {
           dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getHelfandMoment());
           break;
           */
-        case ELECTRONIC_TEMPERATURE:
-          dynamic_cast<Accumulator *>(data_[i].accumulator)->add(thermo.getElectronicTemperature());
-          break; 
         }
       }
     }