--- trunk/src/brains/Snapshot.cpp	2013/07/02 20:02:31	1896
+++ trunk/src/brains/Snapshot.cpp	2014/09/26 22:22:28	2022
@@ -70,6 +70,7 @@ namespace OpenMD {
     frameData.torsionPotential = 0.0;   
     frameData.inversionPotential = 0.0; 
     frameData.lrPotentials = potVec(0.0);
+    frameData.reciprocalPotential = 0.0;
     frameData.excludedPotentials = potVec(0.0); 
     frameData.restraintPotential = 0.0; 
     frameData.rawPotential = 0.0;   
@@ -103,6 +104,7 @@ namespace OpenMD {
     frameData.torsionPotential = 0.0;   
     frameData.inversionPotential = 0.0; 
     frameData.lrPotentials = potVec(0.0);
+    frameData.reciprocalPotential = 0.0;
     frameData.excludedPotentials = potVec(0.0); 
     frameData.restraintPotential = 0.0; 
     frameData.rawPotential = 0.0;       
@@ -128,7 +130,8 @@ namespace OpenMD {
     frameData.pressure = 0.0;        
     frameData.temperature = 0.0;
     frameData.pressureTensor = Mat3x3d(0.0);   
-    frameData.systemDipole = Vector3d(0.0);            
+    frameData.systemDipole = Vector3d(0.0);
+    frameData.systemQuadrupole = Mat3x3d(0.0);
     frameData.convectiveHeatFlux = Vector3d(0.0, 0.0, 0.0);
     frameData.electronicTemperature = 0.0;
     frameData.COM = V3Zero;             
@@ -152,6 +155,7 @@ namespace OpenMD {
     hasCOMw = false;
     hasPressureTensor = false;    
     hasSystemDipole = false;      
+    hasSystemQuadrupole = false;
     hasConvectiveHeatFlux = false;  
     hasInertiaTensor = false;
     hasGyrationalVolume = false;   
@@ -187,6 +191,11 @@ namespace OpenMD {
   /** Returns the number of rigid bodies */
   int Snapshot::getNumberOfCutoffGroups() {
     return cgData.getSize();
+  }
+
+    /** Returns the number of bytes in a FrameData structure */
+  int Snapshot::getFrameDataSize() {
+    return sizeof(FrameData);
   }
   
   /** Returns the H-Matrix */
@@ -414,6 +423,14 @@ namespace OpenMD {
     return frameData.shortRangePotential;
   }
 
+  void Snapshot::setReciprocalPotential(RealType rp){
+    frameData.reciprocalPotential = rp;
+  }
+
+  RealType Snapshot::getReciprocalPotential() {
+    return frameData.reciprocalPotential;
+  }
+
   void Snapshot::setLongRangePotential(potVec lrPot) {
     frameData.lrPotentials = lrPot;
   }
@@ -423,6 +440,7 @@ namespace OpenMD {
       for (int i = 0; i < N_INTERACTION_FAMILIES; i++) {
         frameData.longRangePotential += frameData.lrPotentials[i];
       }
+      frameData.longRangePotential += frameData.reciprocalPotential;
       hasLongRangePotential = true;
     }   
     return frameData.longRangePotential;
@@ -586,6 +604,15 @@ namespace OpenMD {
     frameData.systemDipole = bd;
   }
 
+  Mat3x3d Snapshot::getSystemQuadrupole() {
+    return frameData.systemQuadrupole;
+  }
+
+  void Snapshot::setSystemQuadrupole(const Mat3x3d& bq) {    
+    hasSystemQuadrupole = true;
+    frameData.systemQuadrupole = bq;
+  }
+
   void Snapshot::setThermostat(const pair<RealType, RealType>& thermostat) {
     frameData.thermostat = thermostat;
   }