gmx::DensityFittingForceProviderState Struct Reference

#include <gromacs/applied_forces/densityfitting/densityfittingforceprovider.h>

Collaboration diagram for gmx::DensityFittingForceProviderState:

Description

Parameters defining the internal density fitting force provider state.

Public Member Functions
void	writeState (KeyValueTreeObjectBuilder kvtBuilder, const std::string &identifier) const
	Write internal density fitting data into a key value tree. The entries to the kvt are identified with identifier, so that a variable is indentified with the key "identifier-variablename". More...
void	readState (const KeyValueTreeObject &kvtData, const std::string &identifier)
	Read the internal parameters from the checkpoint file on main. More...
void	broadcastState (MPI_Comm communicator, bool isParallelRun)
	Broadcast the internal parameters. More...

Public Attributes
std::int64_t	stepsSinceLastCalculation_ = 0
	The steps since the last force calculation. Used if density fitting is to be calculated every N steps.
ExponentialMovingAverageState	exponentialMovingAverageState_ = {}
	The state of the exponential moving average of the similarity measure.
real	adaptiveForceConstantScale_ = 1.0_real
	An additional factor scaling the force for adaptive force scaling.

Static Public Attributes
static const std::string	stepsSinceLastCalculationName_
	String naming variable holding the steps since last calculation. More...
static const std::string	exponentialMovingAverageStateName_
	String naming variable holding the exponential moving average. More...
static const std::string	adaptiveForceConstantScaleName_
	String naming variable holding the adaptive force constant scale. More...

Member Function Documentation

void gmx::DensityFittingForceProviderState::broadcastState	(	MPI_Comm	communicator,
		bool	isParallelRun
	)

Broadcast the internal parameters.

Parameters

[in]	communicator	to broadcast the state information
[in]	isParallelRun	to determine if anything has to be broadcast at all

void gmx::DensityFittingForceProviderState::readState	(	const KeyValueTreeObject &	kvtData,
		const std::string &	identifier
	)

Read the internal parameters from the checkpoint file on main.

Parameters

[in]	kvtData	holding the checkpoint information
[in]	identifier	identifies the data in a key-value-tree

void gmx::DensityFittingForceProviderState::writeState	(	KeyValueTreeObjectBuilder	kvtBuilder,
		const std::string &	identifier
	)		const

Write internal density fitting data into a key value tree. The entries to the kvt are identified with identifier, so that a variable is indentified with the key "identifier-variablename".

Parameters

[in]	kvtBuilder	enables writing to the Key-Value-Tree the state is written to
[in]	identifier	denotes the module that is checkpointing the data

Member Data Documentation

const std::string gmx::DensityFittingForceProviderState::adaptiveForceConstantScaleName_

static

Initial value:

=
        "adaptiveForceConstantScale"

String naming variable holding the adaptive force constant scale.

Note

Changing this name will break backwards compatibility for checkpoint file writing.

const std::string gmx::DensityFittingForceProviderState::exponentialMovingAverageStateName_

static

Initial value:

=
        "exponentialMovingAverageState"

String naming variable holding the exponential moving average.

Note

Changing this name will break backwards compatibility for checkpoint file writing.

const std::string gmx::DensityFittingForceProviderState::stepsSinceLastCalculationName_

static

Initial value:

=
        "stepsSinceLastCalculation"

String naming variable holding the steps since last calculation.

Note

Changing this name will break backwards compatibility for checkpoint file writing.

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

• src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.h
• src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.cpp