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InteractionsOfType Struct Reference

#include <gromacs/gmxpreprocess/grompp_impl.h>

Description

A set of interactions of a given type (found in the enumeration in ifunc.h), complete with atom indices and force field function parameters.

This is used for containing the data obtained from the lists of interactions of a given type in a [moleculetype] topology file definition.

Public Member Functions

size_t size () const
 Number of parameters.
 
int ncmap () const
 Elements in cmap grid data.
 
int nct () const
 Number of elements in cmapAtomTypes.
 

Public Attributes

std::vector< InteractionOfTypeinteractionTypes
 The different parameters in the system.
 
int cmakeGridSpacing = -1
 CMAP grid spacing.
 
int cmapAngles = -1
 Number of cmap angles.
 
std::vector< realcmap
 CMAP grid data.
 
std::vector< int > cmapAtomTypes
 The five atomtypes followed by a number that identifies the type.
 

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