anonymous_namespace{minimize.cpp}::EnergyEvaluator Class Reference

Collaboration diagram for anonymous_namespace{minimize.cpp}::EnergyEvaluator:

Description

Class to handle the work of setting and doing an energy evaluation.

This class is a mere aggregate of parameters to pass to evaluate an energy, so that future changes to names and types of them consume less time when refactoring other code.

Aggregate initialization is used, for which the chief risk is that if a member is added at the end and not all initializer lists are updated, then the member will be value initialized, which will typically mean initialization to zero.

Use a braced initializer list to construct one of these.

Public Member Functions
void	run (em_state_t *ems, rvec mu_tot, tensor vir, tensor pres, int64_t count, gmx_bool bFirst, int64_t step)
	Evaluates an energy on the state in ems. More...

Public Attributes
FILE *	fplog
	Handles logging (deprecated).
const gmx::MDLogger &	mdlog
	Handles logging.
const t_commrec *	cr
	Handles communication.
const gmx_multisim_t *	ms
	Coordinates multi-simulations.
const gmx_mtop_t &	top_global
	Holds the simulation topology.
gmx_localtop_t *	top
	Holds the domain topology.
const t_inputrec *	inputrec
	User input options.
const MDModulesNotifiers &	mdModulesNotifiers
gmx::ImdSession *	imdSession
	The Interactive Molecular Dynamics session.
pull_t *	pull_work
	The pull work object.
gmx_enfrot *	enforcedRotation
	Data for rotational pulling.
t_nrnb *	nrnb
	Manages flop accounting.
gmx_wallcycle *	wcycle
	Manages wall cycle accounting.
gmx_global_stat_t	gstat
	Legacy coordinator of global reduction.
gmx::ObservablesReducer *	observablesReducer
	Coordinates reduction for observables.
VirtualSitesHandler *	vsite
	Handles virtual sites.
gmx::Constraints *	constr
	Handles constraints.
gmx::MDAtoms *	mdAtoms
	Per-atom data for this domain.
t_forcerec *	fr
	Handles how to calculate the forces.
MdrunScheduleWorkload *	runScheduleWork
	Schedule of force-calculation work each step for this task.
gmx_enerdata_t *	enerd
	Stores the computed energies.
int	ddpCountPairSearch
	The DD partitioning count at which the pair list was generated.
std::vector< RVec >	pairSearchCoordinates
	The local coordinates that were used for pair searching, stored for computing displacements.

Member Function Documentation

void anonymous_namespace{minimize.cpp}::EnergyEvaluator::run	(	em_state_t *	ems,
		rvec	mu_tot,
		tensor	vir,
		tensor	pres,
		int64_t	count,
		gmx_bool	bFirst,
		int64_t	step
	)

Evaluates an energy on the state in ems.

Todo:

In practice, the same objects mu_tot, vir, and pres are always passed to this function, so we would rather have them as data members. However, their C-array types are unsuited for aggregate initialization. When the types improve, the call signature of this method can be reduced.

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

• src/gromacs/mdrun/minimize.cpp