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|
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namespace oopse { |
| 37 |
|
|
| 38 |
< |
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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|
|
| 40 |
+ |
Stats::Stats() { |
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+ |
|
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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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+ |
|
| 47 |
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} |
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+ |
|
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+ |
void Stats::init() { |
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+ |
|
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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_[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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+ |
|
| 70 |
+ |
units_[TIME] = "fs"; |
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+ |
units_[TOTAL_ENERGY] = "kcal/mol"; |
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+ |
units_[POTENTIAL_ENERGY] = "kcal/mol"; |
| 73 |
+ |
units_[KINETIC_ENERGY] = "kcal/mol"; |
| 74 |
+ |
units_[TEMPERATURE] = "K"; |
| 75 |
+ |
units_[PRESSURE] = "atm"; |
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+ |
units_[CONSERVED_QUANTITY] = "kcal/mol"; |
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+ |
units_[TRANSLATIONAL_KINETIC] = "kcal/mol"; |
| 78 |
+ |
units_[ROTATIONAL_KINETIC] = "kcal/mol"; |
| 79 |
+ |
units_[LONG_RANGE_POTENTIAL] = "kcal/mol"; |
| 80 |
+ |
units_[SHORT_RANGE_POTENTIAL] = "kcal/mol"; |
| 81 |
+ |
units_[VANDERWAALS_POTENTIAL] = "kcal/mol"; |
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+ |
units_[BOND_POTENTIAL] = "kcal/mol"; |
| 83 |
+ |
units_[BEND_POTENTIAL] = "kcal/mol"; |
| 84 |
+ |
units_[DIHEDRAL_POTENTIAL] = "kcal/mol"; |
| 85 |
+ |
units_[IMPROPER_POTENTIAL] = "kcal/mol"; |
| 86 |
+ |
units_[VRAW] = "kcal/mol"; |
| 87 |
+ |
units_[VHARM] = "kcal/mol"; |
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+ |
} |
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+ |
|
| 90 |
+ |
} |
