Collaboration diagram for gmx::Update::Impl:

Description

pImpled implementation for Update

Public Member Functions
	Impl (const t_inputrec &inputRecord, const gmx_ekindata_t &ekind, BoxDeformation *boxDeformation)
	Constructor.

	~Impl ()=default
	Destructor.

void	update_coords (const t_inputrec &inputRecord, int64_t step, int homenr, bool havePartiallyFrozenAtoms, gmx::ArrayRef< const ParticleType > ptype, gmx::ArrayRef< const real > invMass, gmx::ArrayRef< const gmx::RVec > invMassPerDim, t_state state, const gmx::ArrayRefWithPadding< const gmx::RVec > &f, t_fcdata fcdata, const gmx_ekindata_t ekind, const Matrix3x3 &parrinelloRahmanM, int UpdatePart, const t_commrec cr, bool haveConstraints)

void	finish_update (const t_inputrec &inputRecord, bool havePartiallyFrozenAtoms, int homenr, gmx::ArrayRef< const unsigned short > cFREEZE, t_state state, gmx_wallcycle wcycle, bool haveConstraints)

void	update_sd_second_half (const t_inputrec &inputRecord, int64_t step, real dvdlambda, int homenr, gmx::ArrayRef< const ParticleType > ptype, gmx::ArrayRef< const real > invMass, t_state state, const t_commrec cr, t_nrnb nrnb, gmx_wallcycle wcycle, gmx::Constraints constr, bool do_log, bool do_ene)

void	update_for_constraint_virial (const t_inputrec &inputRecord, int homenr, bool havePartiallyFrozenAtoms, gmx::ArrayRef< const real > invmass, gmx::ArrayRef< const gmx::RVec > invMassPerDim, const t_state &state, const gmx::ArrayRefWithPadding< const gmx::RVec > &f, const gmx_ekindata_t &ekind)

void	update_temperature_constants (const t_inputrec &inputRecord, const gmx_ekindata_t &ekind)

const std::vector< bool > &	getAndersenRandomizeGroup () const

const std::vector< real > &	getBoltzmanFactor () const

PaddedVector< RVec > *	xp ()

BoxDeformation *	deform () const

Public Attributes
gmx::ArrayRef< const unsigned short >	cFREEZE_
	Group index for freezing.

gmx::ArrayRef< const unsigned short >	cTC_
	Group index for temperature coupling.

gmx::ArrayRef< const unsigned short >	cAcceleration_
	Group index for acceleration groups.

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

src/gromacs/mdlib/update.cpp

Description

Public Member Functions

Public Attributes