mrmd::action::MoleculeConstraints Class Reference

#include <action/Shake.hpp>

Public Member Functions
void	enforcePositionalConstraints (data::Molecules &molecules, data::Atoms &atoms, const real_t dt)
void	enforceVelocityConstraints (data::Molecules &molecules, data::Atoms &atoms, const real_t dt)
void	setConstraints (const data::BondView &bonds)
void	setConstraints (const data::BondView::host_mirror_type &bonds)
	MoleculeConstraints (idx_t atomsPerMolecule, idx_t numConstraintIterations)

Constructor & Destructor Documentation

MoleculeConstraints()

mrmd::action::MoleculeConstraints::MoleculeConstraints ( idx_t  atomsPerMolecule, idx_t  numConstraintIterations  )

inline

Member Function Documentation

enforcePositionalConstraints()

void mrmd::action::MoleculeConstraints::enforcePositionalConstraints ( data::Molecules &  molecules, data::Atoms &  atoms, const real_t  dt  )

inline

enforceVelocityConstraints()

void mrmd::action::MoleculeConstraints::enforceVelocityConstraints ( data::Molecules &  molecules, data::Atoms &  atoms, const real_t  dt  )

inline

setConstraints() [1/2]

void mrmd::action::MoleculeConstraints::setConstraints ( const data::BondView &  bonds )

inline

setConstraints() [2/2]

void mrmd::action::MoleculeConstraints::setConstraints ( const data::BondView::host_mirror_type &  bonds )

inline

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The documentation for this class was generated from the following file:

• mrmd/action/Shake.hpp