Gromacs
2021.4
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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 |