--- trunk/src/applications/staticProps/SpatialStatistics.cpp 2013/06/18 16:07:27 1881 +++ trunk/src/applications/staticProps/SpatialStatistics.cpp 2013/11/07 16:42:46 1945 @@ -328,6 +328,7 @@ namespace OpenMD { void SlabStatistics::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); @@ -353,7 +354,17 @@ namespace OpenMD { SpatialStatistics(info, filename, sele, nbins), coordinateOrigin_(V3Zero) { binWidth_ = 1.0; + + Globals* simParams = info->getSimParams(); + RNEMDParameters* rnemdParams = simParams->getRNEMDParameters(); + bool hasCoordinateOrigin = rnemdParams->haveCoordinateOrigin(); + if (hasCoordinateOrigin) { + coordinateOrigin_ = rnemdParams->getCoordinateOrigin(); + } else { + coordinateOrigin_ = V3Zero; + } + r_ = new OutputData; r_->units = "Angstroms"; r_->title = "R"; @@ -373,7 +384,7 @@ namespace OpenMD { ShellStatistics::~ShellStatistics() { } - int ShellStatistics::getBin(Vector3d pos) { + int ShellStatistics::getBin(Vector3d pos) { Vector3d rPos = pos - coordinateOrigin_; return int(rPos.length() / binWidth_); }