--- trunk/src/applications/staticProps/BondAngleDistribution.cpp 2009/11/25 20:02:06 1390 +++ trunk/src/applications/staticProps/BondAngleDistribution.cpp 2012/08/22 18:43:27 1785 @@ -36,11 +36,11 @@ * [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). + * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * * Created by J. Daniel Gezelter on 07/27/07. * @author J. Daniel Gezelter - * @version $Id: BondAngleDistribution.cpp,v 1.2 2009-11-25 20:01:59 gezelter Exp $ + * @version $Id$ * */ @@ -81,7 +81,7 @@ namespace OpenMD { histogram_.clear(); } - void BondAngleDistribution::initalizeHistogram() { + void BondAngleDistribution::initializeHistogram() { for (int bin = 0; bin < nBins_; bin++) { histogram_[bin] = 0; } @@ -99,14 +99,10 @@ namespace OpenMD { Vector3d vec; std::vector bondvec; std::vector bonddist; - RealType costheta; - RealType r; - RealType dist; + RealType r; + int nBonds; + int i; - int nBonds; - - int i, j; - DumpReader reader(info_, dumpFilename_); int nFrames = reader.getNFrames(); frameCounter_ = 0;