--- trunk/src/applications/staticProps/StaticProps.cpp 2012/12/13 16:57:39 1819 +++ trunk/src/applications/staticProps/StaticProps.cpp 2013/01/31 15:55:47 1846 @@ -121,38 +121,18 @@ int main(int argc, char* argv[]){ //If sele2 is not specified, then the default behavior //should be what is already intended for sele1 sele2 = sele1; - //sele2 = "select all"; } } - - - // Problems if sele1 wasn't specified, but - // if (!args_info.scd_given) { - // sprintf( painCave.errMsg, - // "neither --sele1 option nor $SELECTION1 is set"); - // painCave.severity = OPENMD_ERROR; - // painCave.isFatal = 1; - // simError(); - // } - // } - - // Problems if sele1 wasn't specified - - // if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given) { - // sprintf( painCave.errMsg, - // "neither --sele2 option nor $SELECTION1 is set"); - // painCave.severity = OPENMD_ERROR; - // painCave.isFatal = 1; - // simError(); - // } - // } - + bool batchMode; if (args_info.scd_given){ - if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) { + if (args_info.sele1_given && + args_info.sele2_given && args_info.sele3_given) { batchMode = false; - } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) { - if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) { + } else if (args_info.molname_given && + args_info.begin_given && args_info.end_given) { + if (args_info.begin_arg < 0 || + args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) { sprintf( painCave.errMsg, "below conditions are not satisfied:\n" "0 <= begin && 0<= end && begin <= end-2\n"); @@ -167,14 +147,12 @@ int main(int argc, char* argv[]){ " or --molname, --begin, --end are specified\n"); painCave.severity = OPENMD_ERROR; painCave.isFatal = 1; - simError(); - + simError(); } } //parse md file and set up the system SimCreator creator; - std::cout << "dumpFile = " << dumpFileName << "\n"; SimInfo* info = creator.createSim(dumpFileName); RealType maxLen; @@ -211,8 +189,8 @@ int main(int argc, char* argv[]){ args_info.nanglebins_arg); } else if (args_info.gxyz_given) { if (args_info.refsele_given) { - analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, - maxLen, args_info.nbins_arg); + analyser= new GofXyz(info, dumpFileName, sele1, sele2, + args_info.refsele_arg, maxLen, args_info.nbins_arg); } else { sprintf( painCave.errMsg, "--refsele must set when --gxyz is used"); @@ -277,9 +255,9 @@ int main(int argc, char* argv[]){ } } else if (args_info.tet_param_z_given) { if (args_info.rcut_given) { - analyser = new TetrahedralityParamZ(info, dumpFileName, sele1, - args_info.rcut_arg, - args_info.nbins_arg); + analyser = new TetrahedralityParamZ(info, dumpFileName, sele1, sele2, + args_info.rcut_arg, + args_info.nbins_arg); } else { sprintf( painCave.errMsg, "A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters"); @@ -300,7 +278,8 @@ int main(int argc, char* argv[]){ } } else if (args_info.bad_given){ if (args_info.rcut_given) { - analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg, + analyser = new BondAngleDistribution(info, dumpFileName, sele1, + args_info.rcut_arg, args_info.nbins_arg); } else { sprintf( painCave.errMsg, @@ -308,14 +287,16 @@ int main(int argc, char* argv[]){ painCave.severity = OPENMD_ERROR; painCave.isFatal = 1; simError(); - } + } } else if (args_info.scd_given) { if (batchMode) { - analyser = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg, + analyser = new SCDOrderParameter(info, dumpFileName, + args_info.molname_arg, args_info.begin_arg, args_info.end_arg); } else{ std::string sele3 = args_info.sele3_arg; - analyser = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3); + analyser = new SCDOrderParameter(info, dumpFileName, + sele1, sele2, sele3); } }else if (args_info.density_given) { analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, @@ -348,19 +329,18 @@ int main(int argc, char* argv[]){ } else if (args_info.angle_r_given) { analyser = new AngleR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg); } - + if (args_info.output_given) { analyser->setOutputName(args_info.output_arg); } if (args_info.step_given) { analyser->setStep(args_info.step_arg); } - + analyser->process(); delete analyser; delete info; - + return 0; } -