--- trunk/src/applications/staticProps/P2OrderParameter.cpp 2011/03/15 20:55:16 1543 +++ trunk/src/applications/staticProps/P2OrderParameter.cpp 2012/08/22 02:28:28 1782 @@ -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 "applications/staticProps/P2OrderParameter.hpp" @@ -121,7 +122,7 @@ namespace OpenMD { SimInfo::MoleculeIterator mi; Molecule::RigidBodyIterator rbIter; StuntDouble* sd; - int i, ii; + int ii; DumpReader reader(info_, dumpFilename_); int nFrames = reader.getNFrames(); @@ -213,8 +214,7 @@ namespace OpenMD { Vector3d vec = j->first->getPos() - j->second->getPos(); if (usePeriodicBoundaryConditions_) currentSnapshot_->wrapVector(vec); - vec.normalize(); - + vec.normalize(); angle += acos(dot(vec, director)) ; } angle = angle / (sdPairs_.size() * NumericConstant::PI) * 180.0;