Description

Struct for accumulating all potential energy terms and some kinetic energy terms.

Public Member Functions
	gmx_enerdata_t (int numEnergyGroups, const gmx::EnumerationArray< FreeEnergyPerturbationCouplingType, std::vector< double >> *allLambdas)
	Constructor with specific number of energy groups and lambdas. More...

Public Attributes
std::array< real, F_NRE >	term = { 0 }
	The energies for all different interaction types.

struct gmx_grppairener_t	grpp
	Energy group pair non-bonded energies.

gmx::EnumerationArray < FreeEnergyPerturbationCouplingType, double >	dvdl_lin = { 0 }
	Contributions to dV/dlambda with linear dependence on lambda.

gmx::EnumerationArray < FreeEnergyPerturbationCouplingType, double >	dvdl_nonlin = { 0 }
	Contributions to dV/dlambda with non-linear dependence on lambda.

ForeignLambdaTerms	foreignLambdaTerms
	Foreign lambda energies and dH/dl.

Constructor & Destructor Documentation

gmx_enerdata_t::gmx_enerdata_t	(	int	numEnergyGroups,
		const gmx::EnumerationArray< FreeEnergyPerturbationCouplingType, std::vector< double >> *	allLambdas
	)

Constructor with specific number of energy groups and lambdas.

Parameters

[in]	numEnergyGroups	Number of energy groups used.
[in]	allLambdas	The lambda vectors for every component, can be nullptr

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