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root/OpenMD/trunk/src/brains/Snapshot.cpp
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Comparing trunk/src/brains/Snapshot.cpp (file contents):
Revision 1896 by gezelter, Tue Jul 2 20:02:31 2013 UTC vs.
Revision 1966 by gezelter, Fri Jan 24 14:17:42 2014 UTC

# Line 70 | Line 70 | namespace OpenMD {
70      frameData.torsionPotential = 0.0;  
71      frameData.inversionPotential = 0.0;
72      frameData.lrPotentials = potVec(0.0);
73 +    frameData.reciprocalPotential = 0.0;
74      frameData.excludedPotentials = potVec(0.0);
75      frameData.restraintPotential = 0.0;
76      frameData.rawPotential = 0.0;  
# Line 103 | Line 104 | namespace OpenMD {
104      frameData.torsionPotential = 0.0;  
105      frameData.inversionPotential = 0.0;
106      frameData.lrPotentials = potVec(0.0);
107 +    frameData.reciprocalPotential = 0.0;
108      frameData.excludedPotentials = potVec(0.0);
109      frameData.restraintPotential = 0.0;
110      frameData.rawPotential = 0.0;      
# Line 187 | Line 189 | namespace OpenMD {
189    /** Returns the number of rigid bodies */
190    int Snapshot::getNumberOfCutoffGroups() {
191      return cgData.getSize();
192 +  }
193 +
194 +    /** Returns the number of bytes in a FrameData structure */
195 +  int Snapshot::getFrameDataSize() {
196 +    return sizeof(FrameData);
197    }
198    
199    /** Returns the H-Matrix */
# Line 412 | Line 419 | namespace OpenMD {
419        hasShortRangePotential = true;
420      }
421      return frameData.shortRangePotential;
422 +  }
423 +
424 +  void Snapshot::setReciprocalPotential(RealType rp){
425 +    frameData.reciprocalPotential = rp;
426    }
427  
428 +  RealType Snapshot::getReciprocalPotential() {
429 +    return frameData.reciprocalPotential;
430 +  }
431 +
432    void Snapshot::setLongRangePotential(potVec lrPot) {
433      frameData.lrPotentials = lrPot;
434    }
# Line 423 | Line 438 | namespace OpenMD {
438        for (int i = 0; i < N_INTERACTION_FAMILIES; i++) {
439          frameData.longRangePotential += frameData.lrPotentials[i];
440        }
441 +      frameData.longRangePotential += frameData.reciprocalPotential;
442        hasLongRangePotential = true;
443      }  
444      return frameData.longRangePotential;

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