--- trunk/src/applications/staticProps/NanoLength.cpp 2011/06/19 17:51:15 1585 +++ trunk/src/applications/staticProps/NanoLength.cpp 2013/11/05 18:33:42 1942 @@ -34,8 +34,9 @@ * * [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). + * [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). */ #include "applications/staticProps/NanoLength.hpp" @@ -53,7 +54,8 @@ NanoLength::NanoLength(SimInfo* info, NanoLength::NanoLength(SimInfo* info, const std::string& filename, const std::string& sele) - : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info) { + : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), + seleMan_(info) { setOutputName(getPrefix(filename) + ".length"); osq.open(getOutputFileName().c_str()); @@ -67,15 +69,12 @@ void NanoLength::process() { void NanoLength::process() { Molecule* mol; - Atom* atom; RigidBody* rb; - int myIndex; SimInfo::MoleculeIterator mi; Molecule::RigidBodyIterator rbIter; - Molecule::AtomIterator ai; StuntDouble* sd; Vector3d vec; - int i,j; + int i; DumpReader reader(info_, dumpFilename_); int nFrames = reader.getNFrames(); @@ -120,6 +119,7 @@ void NanoLength::process() { osq << time << "\t" << rodLength << std::endl; } } + osq.close(); } RealType NanoLength::getLength(std::vector atoms) {