--- trunk/src/applications/dynamicProps/DynamicProps.cpp 2012/11/16 15:12:21 1811 +++ trunk/src/applications/dynamicProps/DynamicProps.cpp 2013/07/29 17:55:17 1915 @@ -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). */ @@ -55,6 +55,7 @@ #include "applications/dynamicProps/RCorrFunc.hpp" #include "applications/dynamicProps/VCorrFunc.hpp" #include "applications/dynamicProps/LegendreCorrFunc.hpp" +#include "applications/dynamicProps/LegendreCorrFuncZ.hpp" #include "applications/dynamicProps/RadialRCorrFunc.hpp" #include "applications/dynamicProps/ThetaCorrFunc.hpp" #include "applications/dynamicProps/DirectionalRCorrFunc.hpp" @@ -149,13 +150,27 @@ int main(int argc, char* argv[]){ order = args_info.order_arg; else { sprintf( painCave.errMsg, - "--order must be set if --lcoor is set\n"); + "--order must be set if --lcorr is set\n"); painCave.severity = OPENMD_ERROR; painCave.isFatal = 1; simError(); } corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize); + } else if (args_info.lcorrZ_given) { + int order; + if (args_info.order_given) + order = args_info.order_arg; + else { + sprintf( painCave.errMsg, + "--order must be set if --lcorrZ is set\n"); + painCave.severity = OPENMD_ERROR; + painCave.isFatal = 1; + simError(); + } + + corrFunc = new LegendreCorrFuncZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize); + } if (args_info.output_given) {