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InteractionDefinitions Class Reference

#include <gromacs/topology/idef.h>

+ Collaboration diagram for InteractionDefinitions:

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< int > & functype
 The function type per type.
 
std::vector< t_iparamsiparams_posres
 Position restraint interaction parameters.
 
std::vector< t_iparamsiparams_fbposres
 Flat-bottomed position restraint parameters.
 
std::array< InteractionList,
F_NRE
il
 The list of interactions for each type. Note that some, such as LJ and COUL will have 0 entries.
 
std::array< int, F_NREnumNonperturbedInteractions
 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]ffparamsThe 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: