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gmx::ForceProviderInput Class Reference

#include <gromacs/mdtypes/iforceprovider.h>

+ Collaboration diagram for gmx::ForceProviderInput:

Description

Helper struct that bundles data for passing it over to the force providers.

This is a short-lived container that bundles up all necessary input data for the force providers. Its only purpose is to allow calling forceProviders->calculateForces() with just two arguments, one being the container for the input data, the other the container for the output data.

Both ForceProviderInput as well as ForceProviderOutput only package existing data structs together for handing it over to calculateForces(). Apart from the POD entries they own nothing.

Public Member Functions

 ForceProviderInput (ArrayRef< const RVec > x, const t_mdatoms &mdatoms, double time, const matrix box, const t_commrec &cr)
 Constructor assembles all necessary force provider input data. More...
 

Public Attributes

ArrayRef< const RVecx_
 The atomic positions.
 
const t_mdatomsmdatoms_
 Atomic data.
 
double t_
 The current time in the simulation.
 
matrix box_ = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } }
 The simulation box.
 
const t_commrec & cr_
 Communication record structure.
 

Constructor & Destructor Documentation

gmx::ForceProviderInput::ForceProviderInput ( ArrayRef< const RVec x,
const t_mdatoms mdatoms,
double  time,
const matrix  box,
const t_commrec &  cr 
)
inline

Constructor assembles all necessary force provider input data.

Parameters
[in]xAtomic positions
[in]crCommunication record structure
[in]boxThe simulation box
[in]timeThe current time in the simulation
[in]mdatomsThe atomic data

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