--- trunk/src/applications/staticProps/GofAngle2.cpp 2009/11/25 20:02:06 1390 +++ trunk/src/applications/staticProps/GofAngle2.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 @@ -66,14 +67,14 @@ namespace OpenMD { void GofAngle2::preProcess() { - for (int i = 0; i < avgGofr_.size(); ++i) { + for (unsigned int i = 0; i < avgGofr_.size(); ++i) { std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0); } } - void GofAngle2::initalizeHistogram() { + void GofAngle2::initializeHistogram() { npairs_ = 0; - for (int i = 0; i < histogram_.size(); ++i) + for (unsigned int i = 0; i < histogram_.size(); ++i) std::fill(histogram_[i].begin(), histogram_[i].end(), 0); } @@ -121,10 +122,10 @@ namespace OpenMD { rdfStream << "#selection1: (" << selectionScript1_ << ")\t"; rdfStream << "selection2: (" << selectionScript2_ << ")\n"; rdfStream << "#nAngleBins =" << nAngleBins_ << "deltaCosAngle = " << deltaCosAngle_ << "\n"; - for (int i = 0; i < avgGofr_.size(); ++i) { + for (unsigned int i = 0; i < avgGofr_.size(); ++i) { RealType cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_; - for(int j = 0; j < avgGofr_[i].size(); ++j) { + for(unsigned int j = 0; j < avgGofr_[i].size(); ++j) { RealType cosAngle2 = -1.0 + (j + 0.5)*deltaCosAngle_; rdfStream <