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#include "applications/staticProps/RhoR.hpp" |
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#include "applications/staticProps/AngleR.hpp" |
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#include "applications/staticProps/TetrahedralityParam.hpp" |
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< |
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> |
#include "applications/staticProps/TetrahedralityParamZ.hpp" |
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using namespace OpenMD; |
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int main(int argc, char* argv[]){ |
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std::string dumpFileName = args_info.input_arg; |
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std::string sele1; |
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std::string sele2; |
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– |
bool userSpecifiedSelect1; |
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– |
bool userSpecifiedSelect2; |
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// check the first selection argument, or set it to the environment |
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// variable, or failing that, set it to "select all" |
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if (sele2Env) { |
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sele2 = sele2Env; |
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} else { |
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< |
sele2 = "select all"; |
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> |
//It seems likely (from previous discussions) that if sele2 is not specified, then the default behavior |
| 122 |
> |
//should not be 'select all' but rather what is already intended for sele1 |
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> |
//JRM 8/22/12 |
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> |
sele2 = sele1; |
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> |
//sele2 = "select all"; |
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} |
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} |
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} else if (args_info.tet_param_given) { |
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if (args_info.rcut_given) { |
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analyser = new TetrahedralityParam(info, dumpFileName, sele1, |
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+ |
args_info.rcut_arg, |
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+ |
args_info.nbins_arg); |
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+ |
} else { |
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+ |
sprintf( painCave.errMsg, |
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+ |
"A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters"); |
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+ |
painCave.severity = OPENMD_ERROR; |
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+ |
painCave.isFatal = 1; |
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+ |
simError(); |
| 274 |
+ |
} |
| 275 |
+ |
} else if (args_info.tet_param_z_given) { |
| 276 |
+ |
if (args_info.rcut_given) { |
| 277 |
+ |
analyser = new TetrahedralityParamZ(info, dumpFileName, sele1, |
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args_info.rcut_arg, |
| 279 |
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args_info.nbins_arg); |
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} else { |
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if (args_info.step_given) { |
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analyser->setStep(args_info.step_arg); |
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} |
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< |
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| 355 |
> |
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analyser->process(); |
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delete analyser; |
