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gmx::Update::Impl Class Reference
+ 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: