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#include <vector> |
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|
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#include "brains/DataStorage.hpp" |
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#include "nonbonded/NonBondedInteraction.hpp" |
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#include "brains/Stats.hpp" |
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|
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namespace OpenMD{ |
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RealType totalEnergy; /**< total energy of this frame */ |
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RealType kineticEnergy; /**< kinetic energy of this frame */ |
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RealType potentialEnergy; /**< potential energy of this frame */ |
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RealType shortRangePotential; /**< short-range contributions to the potential*/ |
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RealType longRangePotential; /**< long-range contributions to the potential */ |
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RealType bondPotential; /**< bonded contribution to the potential */ |
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RealType bendPotential; /**< angle-bending contribution to the potential */ |
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RealType torsionPotential; /**< dihedral (torsion angle) contribution to the potential */ |
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RealType inversionPotential; /**< inversion (planarity) contribution to the potential */ |
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potVec lrPotentials; /**< breakdown of long-range potentials by family */ |
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RealType temperature; /**< temperature of this frame */ |
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RealType chi; /**< thermostat velocity */ |
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RealType integralOfChiDt; /**< the actual thermostat */ |
