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root/OpenMD/branches/development/src/brains/Snapshot.cpp
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Comparing branches/development/src/brains/Snapshot.cpp (file contents):
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC vs.
Revision 1774 by gezelter, Wed Aug 8 16:03:02 2012 UTC

# Line 73 | Line 73 | namespace OpenMD {
73      frameData.lrPotentials = potVec(0.0);
74      frameData.excludedPotentials = potVec(0.0);
75      frameData.restraintPotential = 0.0;
76 <    frameData.rawPotential = 0.0;      
76 >    frameData.rawPotential = 0.0;  
77 >    frameData.xyArea = 0.0;
78      frameData.volume = 0.0;          
79      frameData.thermostat = make_pair(0.0, 0.0);
80      frameData.electronicThermostat = make_pair(0.0, 0.0);
# Line 104 | Line 105 | namespace OpenMD {
105      frameData.excludedPotentials = potVec(0.0);
106      frameData.restraintPotential = 0.0;
107      frameData.rawPotential = 0.0;      
108 +    frameData.xyArea = 0.0;
109      frameData.volume = 0.0;          
110      frameData.thermostat = make_pair(0.0, 0.0);
111      frameData.electronicThermostat = make_pair(0.0, 0.0);
# Line 138 | Line 140 | namespace OpenMD {
140      hasKineticEnergy = false;      
141      hasShortRangePotential = false;
142      hasLongRangePotential = false;
143 <    hasPotentialEnergy = false;    
143 >    hasPotentialEnergy = false;  
144 >    hasXYarea = false;
145      hasVolume = false;        
146      hasPressure = false;      
147      hasTemperature = false;    
# Line 249 | Line 252 | namespace OpenMD {
252      return frameData.invHmat;
253    }
254  
255 +  RealType Snapshot::getXYarea() {
256 +    if (!hasXYarea) {
257 +      Vector3d x = frameData.hmat.getColumn(0);
258 +      Vector3d y = frameData.hmat.getColumn(1);
259 +      frameData.xyArea = cross(x,y).length();
260 +      hasXYarea = true;
261 +    }
262 +    return frameData.xyArea;
263 +  }
264 +
265    RealType Snapshot::getVolume() {
266      if (!hasVolume) {
267        frameData.volume = frameData.hmat.determinant();

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