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#include <fstream> |
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#include "applications/simpleBuilder/simpleBuilderCmd.h" |
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#include "applications/simpleBuilder/LatticeFactory.hpp" |
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#include "applications/simpleBuilder/MoLocator.hpp" |
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#include "applications/simpleBuilder/Lattice.hpp" |
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#include "lattice/LatticeFactory.hpp" |
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#include "utils/MoLocator.hpp" |
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#include "lattice/Lattice.hpp" |
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#include "brains/Register.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "brains/SimCreator.hpp" |
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//register force fields |
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registerForceFields(); |
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registerLattice(); |
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gengetopt_args_info args_info; |
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std::string latticeType; |
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std::string outPrefix; |
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std::string outMdFileName; |
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std::string outInitFileName; |
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BaseLattice *simpleLat; |
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Lattice *simpleLat; |
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int numMol; |
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double latticeConstant; |
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std::vector<double> lc; |
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//get lattice type |
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latticeType = UpperCase(args_info.latticetype_arg); |
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if (!LatticeFactory::getInstance()->hasLatticeCreator(latticeType)) { |
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std::cerr << latticeType << " is an invalid lattice type" << std::endl; |
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std::cerr << LatticeFactory::getInstance()->toString() << std::endl; |
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exit(1); |
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simpleLat = LatticeFactory::getInstance()->createLattice(latticeType); |
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if (simpleLat == NULL) { |
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sprintf(painCave.errMsg, "Lattice Factory can not create %s lattice\n", |
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latticeType.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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//get the number of unit cell |
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<< std::endl; |
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std::cerr << "A new .md file: " << outMdFileName |
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<< " is generated, use it to rerun the simpleBuilder" << std::endl; |
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exit(1); |
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exit(1); |
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} |
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//determine the output file names |