--- trunk/src/applications/staticProps/GofRZ.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/applications/staticProps/GofRZ.cpp 2013/06/16 15:15:42 1879 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -70,7 +70,7 @@ namespace OpenMD { } } - void GofRZ::initalizeHistogram() { + void GofRZ::initializeHistogram() { npairs_ = 0; for (unsigned int i = 0; i < histogram_.size(); ++i){ std::fill(histogram_[i].begin(), histogram_[i].end(), 0); @@ -109,14 +109,14 @@ namespace OpenMD { RealType distance = sqrt(pow(r12.x(), 2) + pow(r12.y(), 2)); - int whichRBin = distance / deltaR_; + int whichRBin = int(distance / deltaR_); if (distance <= len_) { RealType Z = fabs(r12.z()); if (Z <= zLen_) { - int whichZBin = Z / deltaZ_; + int whichZBin = int(Z / deltaZ_); ++histogram_[whichRBin][whichZBin]; ++npairs_; @@ -133,10 +133,10 @@ namespace OpenMD { rdfStream << "#nRBins = " << nRBins_ << "\t maxLen = " << len_ << "deltaR = " << deltaR_ <<"\n"; rdfStream << "#nZBins =" << nZBins_ << "\t deltaZ = " << deltaZ_ << "\n"; for (unsigned int i = 0; i < avgGofr_.size(); ++i) { - RealType r = deltaR_ * (i + 0.5); + // RealType r = deltaR_ * (i + 0.5); for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) { - RealType z = deltaZ_ * (j + 0.5); + // RealType z = deltaZ_ * (j + 0.5); rdfStream << avgGofr_[i][j]/nProcessed_ << "\t"; }