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gmx::Update::Impl Class Reference

Description

pImpled implementation for Update

Public Member Functions

 Impl (const t_inputrec &inputRecord, BoxDeformation *boxDeformation)
 Constructor.
 
 ~Impl ()=default
 Destructor.
 
void update_coords (const t_inputrec &inputRecord, int64_t step, const t_mdatoms *md, t_state *state, const gmx::ArrayRefWithPadding< const gmx::RVec > &f, const t_fcdata &fcdata, const gmx_ekindata_t *ekind, const matrix M, int UpdatePart, const t_commrec *cr, bool haveConstraints)
 
void finish_update (const t_inputrec &inputRecord, const t_mdatoms *md, t_state *state, gmx_wallcycle_t wcycle, bool haveConstraints)
 
void update_sd_second_half (const t_inputrec &inputRecord, int64_t step, real *dvdlambda, const t_mdatoms *md, t_state *state, const t_commrec *cr, t_nrnb *nrnb, gmx_wallcycle_t wcycle, gmx::Constraints *constr, bool do_log, bool do_ene)
 
void update_for_constraint_virial (const t_inputrec &inputRecord, const t_mdatoms &md, 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 std::vector< bool > & getAndersenRandomizeGroup () const
 
const std::vector< real > & getBoltzmanFactor () const
 
PaddedVector< RVec > * xp ()
 
BoxDeformation * deform () const
 

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