--- trunk/src/brains/Snapshot.cpp 2013/08/05 21:46:11 1924 +++ trunk/src/brains/Snapshot.cpp 2013/08/07 15:24:16 1925 @@ -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; @@ -414,6 +416,14 @@ 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 +433,7 @@ 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;