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namespace oopse { |
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< |
Stats::title_[Stats::TOTALENERGY] = "Total Energy"; |
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Stats::title_[Stats::TOTALPOTENTIAL] = "Total Potential"; |
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Stats::title_[Stats::TOTALKINETIC] = "Total Kinetic"; |
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Stats::title_[Stats::TEMPERATURE] = "Temperature"; |
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Stats::title_[Stats::PRESSURE] = "Pressure"; |
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Stats::title_[Stats::CONSERVEQUAN] = "Conserved Quantity"; |
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Stats::title_[Stats::ELECTROSTATIC] = "Eletrostatic"; |
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Stats::title_[Stats::BOND] = "Bond"; |
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Stats::title_[Stats::BEND] = "Bend"; |
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Stats::title_[Stats::DIHEDRAL] = "Dihedral"; |
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Stats::title_[Stats::IMPROPER] = "Improper"; |
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> |
bool Stats::isInit_ = false; |
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Stats::Stats() { |
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if (!isInit_) { |
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init(); |
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isInit_ = false; |
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} |
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} |
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void Stats::init() { |
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title_[TIME] = "Time"; |
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title_[TOTAL_ENERGY] = "Total Energy"; |
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title_[POTENTIAL_ENERGY] = "Potential Energy"; |
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title_[KINETIC_ENERGY] = "Kinetic Energy"; |
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title_[TEMPERATURE] = "Temperature"; |
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title_[PRESSURE] = "Pressure"; |
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title_[VOLUME] = "Volume" |
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title_[CONSERVED_QUANTITY] = "Conserved Quantity"; |
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title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic"; |
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title_[ROTATIONAL_KINETIC] = "Rotational Kinetic"; |
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title_[LONG_RANGE_POTENTIAL] = "Long Range Potential"; |
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title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential"; |
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title_[VANDERWAALS_POTENTIAL] = "van der waals Potential"; |
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title_[BOND_POTENTIAL] = "Bond Potential"; |
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title_[BEND_POTENTIAL] = "Bend Potential"; |
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title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential"; |
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title_[IMPROPER_POTENTIAL] = "Improper Potential"; |
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title_[VRAW] = "Raw Potential"; |
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title_[VHARM] = "Harmonic Potential"; |
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units_[TIME] = "fs"; |
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units_[TOTAL_ENERGY] = "kcal/mol"; |
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units_[POTENTIAL_ENERGY] = "kcal/mol"; |
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units_[KINETIC_ENERGY] = "kcal/mol"; |
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units_[TEMPERATURE] = "K"; |
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units_[PRESSURE] = "atm"; |
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units_[VOLUME] = "A^3" |
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units_[CONSERVED_QUANTITY] = "kcal/mol"; |
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units_[TRANSLATIONAL_KINETIC] = "kcal/mol"; |
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units_[ROTATIONAL_KINETIC] = "kcal/mol"; |
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units_[LONG_RANGE_POTENTIAL] = "kcal/mol"; |
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units_[SHORT_RANGE_POTENTIAL] = "kcal/mol"; |
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units_[VANDERWAALS_POTENTIAL] = "kcal/mol"; |
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units_[BOND_POTENTIAL] = "kcal/mol"; |
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units_[BEND_POTENTIAL] = "kcal/mol"; |
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units_[DIHEDRAL_POTENTIAL] = "kcal/mol"; |
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units_[IMPROPER_POTENTIAL] = "kcal/mol"; |
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units_[VRAW] = "kcal/mol"; |
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units_[VHARM] = "kcal/mol"; |
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} |
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} |