--- trunk/src/applications/staticProps/P2OrderParameter.cpp 2012/12/13 16:57:39 1819 +++ trunk/src/applications/staticProps/P2OrderParameter.cpp 2015/03/07 21:41:51 2071 @@ -35,7 +35,7 @@ * * [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). + * [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). */ @@ -52,8 +52,8 @@ namespace OpenMD { P2OrderParameter::P2OrderParameter(SimInfo* info, const string& filename, const string& sele1) : StaticAnalyser(info, filename), doVect_(true), doOffset_(false), - selectionScript1_(sele1), evaluator1_(info), - evaluator2_(info), seleMan1_(info), seleMan2_(info) { + selectionScript1_(sele1), seleMan1_(info), seleMan2_(info), + evaluator1_(info), evaluator2_(info) { setOutputName(getPrefix(filename) + ".p2"); @@ -63,8 +63,8 @@ namespace OpenMD { P2OrderParameter::P2OrderParameter(SimInfo* info, const string& filename, const string& sele1, const string& sele2) : StaticAnalyser(info, filename), doVect_(false), doOffset_(false), - selectionScript1_(sele1), selectionScript2_(sele2), evaluator1_(info), - evaluator2_(info), seleMan1_(info), seleMan2_(info) { + selectionScript1_(sele1), selectionScript2_(sele2), seleMan1_(info), + seleMan2_(info), evaluator1_(info), evaluator2_(info) { setOutputName(getPrefix(filename) + ".p2"); @@ -75,8 +75,8 @@ namespace OpenMD { P2OrderParameter::P2OrderParameter(SimInfo* info, const string& filename, const string& sele1, int seleOffset) : StaticAnalyser(info, filename), doVect_(false), doOffset_(true), - seleOffset_(seleOffset), selectionScript1_(sele1), evaluator1_(info), - evaluator2_(info), seleMan1_(info), seleMan2_(info) { + selectionScript1_(sele1), seleMan1_(info), seleMan2_(info), + evaluator1_(info), evaluator2_(info), seleOffset_(seleOffset) { setOutputName(getPrefix(filename) + ".p2"); @@ -205,7 +205,7 @@ namespace OpenMD { Mat3x3d::diagonalize(orderTensor, eigenvalues, eigenvectors); - int which; + int which(-1); RealType maxEval = 0.0; for(int k = 0; k< 3; k++){ if(fabs(eigenvalues[k]) > maxEval){