--- trunk/src/applications/staticProps/GofR.cpp 2009/11/25 20:02:06 1390 +++ trunk/src/applications/staticProps/GofR.cpp 2012/08/22 18:43:27 1785 @@ -36,7 +36,8 @@ * [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). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include @@ -62,7 +63,7 @@ namespace OpenMD { std::fill(avgGofr_.begin(), avgGofr_.end(), 0.0); } - void GofR::initalizeHistogram() { + void GofR::initializeHistogram() { std::fill(histogram_.begin(), histogram_.end(), 0); } @@ -74,7 +75,7 @@ namespace OpenMD { RealType pairDensity = nPairs /volume * 2.0; RealType pairConstant = ( 4.0 * NumericConstant::PI * pairDensity ) / 3.0; - for(int i = 0 ; i < histogram_.size(); ++i){ + for(unsigned int i = 0 ; i < histogram_.size(); ++i){ RealType rLower = i * deltaR_; RealType rUpper = rLower + deltaR_; @@ -114,11 +115,10 @@ namespace OpenMD { rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; rdfStream << "selection2: (" << selectionScript2_ << ")\n"; rdfStream << "#r\tcorrValue\n"; - for (int i = 0; i < avgGofr_.size(); ++i) { + for (unsigned int i = 0; i < avgGofr_.size(); ++i) { RealType r = deltaR_ * (i + 0.5); rdfStream << r << "\t" << avgGofr_[i]/nProcessed_ << "\n"; } - } else { sprintf(painCave.errMsg, "GofR: unable to open %s\n", outputFilename_.c_str());