ListedForces Class Reference

#include <gromacs/listed_forces/listed_forces.h>

Description

Class for calculating listed interactions, uses OpenMP parallelization.

Listed interactions can be divided over multiple instances of ListedForces using the selection flags passed to the constructor.

Public Types
enum	InteractionGroup : int {   InteractionGroup::Pairs, InteractionGroup::Dihedrals, InteractionGroup::Angles, InteractionGroup::Rest,   InteractionGroup::Count }
	Enum for selecting groups of listed interaction types. More...
using	InteractionSelection = std::bitset< static_cast< int >(InteractionGroup::Count)>
	Type for specifying selections of groups of interaction types.

Public Member Functions
	ListedForces (const gmx_ffparams_t &ffparams, int numEnergyGroups, int numThreads, InteractionSelection interactionSelection, FILE *fplog)
	Constructor. More...
	ListedForces (ListedForces &&o) noexcept
	Move constructor, default, but in the source file to hide implementation classes.
	~ListedForces ()
	Destructor which is actually default but in the source file to hide implementation classes.
void	setup (const InteractionDefinitions &domainIdef, int numAtomsForce, bool useGpu)
	Copy the listed interactions from idef and set up the thread parallelization. More...
void	calculate (struct gmx_wallcycle *wcycle, const matrix box, const t_commrec *cr, const gmx_multisim_t *ms, gmx::ArrayRefWithPadding< const gmx::RVec > coordinates, gmx::ArrayRef< const gmx::RVec > xWholeMolecules, t_fcdata *fcdata, const history_t *hist, gmx::ForceOutputs *forceOutputs, const t_forcerec *fr, const struct t_pbc *pbc, gmx_enerdata_t *enerd, t_nrnb *nrnb, gmx::ArrayRef< const real > lambda, gmx::ArrayRef< const real > chargeA, gmx::ArrayRef< const real > chargeB, gmx::ArrayRef< const bool > atomIsPerturbed, gmx::ArrayRef< const unsigned short > cENER, int nPerturbed, int *global_atom_index, const gmx::StepWorkload &stepWork)
	Do all aspects of energy and force calculations for mdrun on the set of listed interactions. More...
bool	haveCpuBondeds () const
	Returns whether bonded interactions are assigned to the CPU.
bool	haveCpuListedForces (const t_fcdata &fcdata) const
	Returns whether listed forces are computed on the CPU. More...
bool	haveRestraints (const t_fcdata &fcdata) const
	Returns true if there are position, distance or orientation restraints.

Static Public Member Functions
static InteractionSelection	interactionSelectionAll ()
	Returns a selection with all listed interaction types selected.

Member Enumeration Documentation

enum ListedForces::InteractionGroup : int

strong

Enum for selecting groups of listed interaction types.

Enumerator
Pairs	Pair interactions.
Dihedrals	Dihedrals, including cmap.
Angles	Angles.
Rest	All listed interactions that are not any of the above.
Count	The number of items above.

Constructor & Destructor Documentation

ListedForces::ListedForces	(	const gmx_ffparams_t &	ffparams,
		int	numEnergyGroups,
		int	numThreads,
		InteractionSelection	interactionSelection,
		FILE *	fplog
	)

Constructor.

Parameters

[in]	ffparams	The force field parameters
[in]	numEnergyGroups	The number of energy groups, used for storage of pair energies
[in]	numThreads	The number of threads used for computed listed interactions
[in]	interactionSelection	Select of interaction groups through bits set
[in]	fplog	Log file for printing env.var. override, can be nullptr

Member Function Documentation

void ListedForces::calculate	(	struct gmx_wallcycle *	wcycle,
		const matrix	box,
		const t_commrec *	cr,
		const gmx_multisim_t *	ms,
		gmx::ArrayRefWithPadding< const gmx::RVec >	coordinates,
		gmx::ArrayRef< const gmx::RVec >	xWholeMolecules,
		t_fcdata *	fcdata,
		const history_t *	hist,
		gmx::ForceOutputs *	forceOutputs,
		const t_forcerec *	fr,
		const struct t_pbc *	pbc,
		gmx_enerdata_t *	enerd,
		t_nrnb *	nrnb,
		gmx::ArrayRef< const real >	lambda,
		gmx::ArrayRef< const real >	chargeA,
		gmx::ArrayRef< const real >	chargeB,
		gmx::ArrayRef< const bool >	atomIsPerturbed,
		gmx::ArrayRef< const unsigned short >	cENER,
		int	nPerturbed,
		int *	global_atom_index,
		const gmx::StepWorkload &	stepWork
	)

Do all aspects of energy and force calculations for mdrun on the set of listed interactions.

xWholeMolecules only needs to contain whole molecules when orientation restraints need to be computed and can be empty otherwise.

bool ListedForces::haveCpuListedForces

(

const t_fcdata &

fcdata

)

const

Returns whether listed forces are computed on the CPU.

NOTE: the current implementation returns true if there are position restraints or any bonded interactions computed on the CPU.

void ListedForces::setup	(	const InteractionDefinitions &	domainIdef,
		int	numAtomsForce,
		bool	useGpu
	)

Copy the listed interactions from idef and set up the thread parallelization.

Parameters

[in]	domainIdef	Interaction definitions for all listed interactions to be computed on this domain/rank
[in]	numAtomsForce	Force are, potentially, computed for atoms 0 to numAtomsForce
[in]	useGpu	Whether a GPU is used to compute (part of) the listed interactions

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

• src/gromacs/listed_forces/listed_forces.h
• src/gromacs/listed_forces/listed_forces.cpp