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InteractionOfType Class Reference

#include <gromacs/gmxpreprocess/grompp_impl.h>

Description

Describes an interaction of a given type, plus its parameters.

Public Member Functions

 InteractionOfType (gmx::ArrayRef< const int > atoms, gmx::ArrayRef< const real > params, const std::string &name="")
 Constructor that initializes vectors.
 
void sortAtomIds ()
 Renumbers atom Ids. More...
 
void setForceParameter (int pos, real value)
 Set single force field parameter.
 
gmx::ArrayRef< int > atoms ()
 View on all atoms numbers that are actually set.
 
gmx::ArrayRef< const int > atoms () const
 Const view on all atoms numbers that are actually set.
 
gmx::ArrayRef< const realforceParam () const
 View on all of the force field parameters.
 
gmx::ArrayRef< realforceParam ()
 View on all of the force field parameters.
 
const int & ai () const
 Access the individual elements set for the parameter.
 
const int & aj () const
 
const int & ak () const
 
const int & al () const
 
const int & am () const
 
const realc0 () const
 
const realc1 () const
 
const realc2 () const
 
const std::string & interactionTypeName () const
 

Member Function Documentation

void InteractionOfType::sortAtomIds ( )

Renumbers atom Ids.

Enforces that ai() is less than the opposite terminal atom index, with the number depending on the interaction type.


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