Description

Struct with list of interaction parameters and lists of interactions.

TODO: Convert to a proper class with private data members so we can ensure that the free-energy sorting and sorting setting is consistent.

Public Member Functions
	InteractionDefinitions (const gmx_ffparams_t &ffparams)
	Constructor. More...

void	clear ()
	Clears data not read in from ffparams.

Public Attributes
const std::vector< t_iparams > &	iparams
	The interaction parameters.

const std::vector < InteractionFunction > &	functype
	The function type per type.

std::vector< t_iparams >	iparams_posres
	Position restraint interaction parameters.

std::vector< t_iparams >	iparams_fbposres
	Flat-bottomed position restraint parameters.

InteractionLists	il
	The list of interactions for each type. Note that some, such as LJ and COUL will have 0 entries.

gmx::EnumerationArray < InteractionFunction, int >	numNonperturbedInteractions
	The number of non-perturbed interactions at the start of each entry in il.

int	ilsort = ilsortUNKNOWN
	The sorting state of interaction in il.

gmx_cmap_t	cmap_grid
	The dihedral correction maps.

Constructor & Destructor Documentation

InteractionDefinitions::InteractionDefinitions ( const gmx_ffparams_t & ffparams )

Constructor.

Parameters

[in] ffparams The interaction parameters, the lifetime of the created object should not exceed the lifetime of the passed parameters.

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