--- trunk/src/applications/staticProps/RNEMDStats.cpp 2013/06/18 16:16:40 1883 +++ trunk/src/applications/staticProps/RNEMDStats.cpp 2013/06/18 17:08:40 1884 @@ -86,6 +86,16 @@ namespace OpenMD { } void RNEMDZ::processFrame(int istep) { + RealType z; + + hmat_ = currentSnapshot_->getHmat(); + for (int i = 0; i < nBins_; i++) { + z = (((RealType)i + 0.5) / (RealType)nBins_) * hmat_(2,2); + dynamic_cast(z_->accumulator[i])->add(z); + } + volume_ = currentSnapshot_->getVolume(); + + Molecule* mol; RigidBody* rb; StuntDouble* sd; @@ -110,7 +120,7 @@ namespace OpenMD { rb->updateAtoms(); } } - + if (evaluator_.isDynamic()) { seleMan_.setSelectionSet(evaluator_.evaluate()); } @@ -125,8 +135,8 @@ namespace OpenMD { Vector3d vel = sd->getVel(); RealType m = sd->getMass(); - currentSnapshot_->wrapVector(pos); int bin = getBin(pos); + binCount[bin] += 1; binMass[bin] += m;