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namespace OpenMD { |
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struct AtomInfo { |
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< |
AtomInfo() : hasCharge(false), hasVector(false) {} |
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< |
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> |
AtomInfo() : hasCharge(false), hasVector(false), hasVelocity(false), |
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> |
hasForce(false), pos(V3Zero), vec(V3Zero), vel(V3Zero), |
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> |
frc(V3Zero), charge(0.0) {} |
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> |
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std::string atomTypeName; |
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Vector3d pos; |
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< |
Vector3d dipole; |
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> |
Vector3d vec; |
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> |
Vector3d vel; |
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> |
Vector3d frc; |
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RealType charge; |
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bool hasCharge; |
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bool hasVector; |
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+ |
bool hasVelocity; |
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+ |
bool hasForce; |
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}; |
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class AtomData : public GenericData{ |