--- trunk/src/brains/Stats.cpp	2013/06/16 15:15:42	1879
+++ trunk/src/brains/Stats.cpp	2015/03/07 21:41:51	2071
@@ -40,20 +40,12 @@
  * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
   
-/**
- * @file Stats.cpp
- * @author tlin
- * @date 11/04/2004
- * @time 14:26am
- * @version 1.0
- */
-
 #include "brains/Stats.hpp"
 #include "brains/Thermo.hpp"
 
 namespace OpenMD {
 
-  Stats::Stats(SimInfo* info) : isInit_(false), info_(info) {   
+  Stats::Stats(SimInfo* info) : info_(info), isInit_(false) {
 
     if (!isInit_) {
       init();
@@ -201,6 +193,14 @@ 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";
@@ -272,6 +272,14 @@ namespace OpenMD {
     system_dipole.accumulator = new VectorAccumulator();
     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";
@@ -368,6 +376,14 @@ 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);
@@ -460,6 +476,9 @@ 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;
@@ -490,6 +509,9 @@ 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;