Setup data for Ewald summation. More...

#include <EwaldSetup.h>

Collaboration diagram for nnp::EwaldSetup:

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Public Member Functions
	EwaldSetup ()
	Default constructor.

void	setTruncMethod (EWALDTruncMethod const m)

EWALDTruncMethod	getTruncMethod () const

double	getMaxCharge () const

double	getPrecision () const

double	getMaxQSigma () const

void	setMaxQSigma (double const maxWidth)
	Setter for maximum width of charges.

void	readFromArgs (std::vector< std::string > const &args)
	Setup parameters from argument vector.

void	toNormalizedUnits (double const convEnergy, double const convLength)
	Convert cutoff parameters to normalized units.

void	calculateParameters (double const newVolume, size_t const newNumAtoms)
	Compute eta, rCut and kCut.

void	logEwaldCutoffs (Log &log, double const lengthConversion) const
	Use after Ewald summation!

Public Attributes
EwaldParameters	params

Private Member Functions
bool	publishedNewCutoffs () const

bool	isEstimateReliable () const

Private Attributes
EWALDTruncMethod	truncMethod
	Method for determining real and k space cutoffs.

EwaldGlobalSettings	GlobSett

std::unique_ptr< IEwaldTrunc >	truncImpl

Detailed Description

Setup data for Ewald summation.

Definition at line 37 of file EwaldSetup.h.

Constructor & Destructor Documentation

◆ EwaldSetup()

EwaldSetup::EwaldSetup ( )

Default constructor.

Definition at line 29 of file EwaldSetup.cpp.

                       : params     (                                ),
                           truncMethod(EWALDTruncMethod::JACKSON_CATLOW),
                           GlobSett   (                                ),
                           truncImpl  (nullptr                         )
{
}

References GlobSett, nnp::JACKSON_CATLOW, params, truncImpl, and truncMethod.

Member Function Documentation

◆ setTruncMethod()

void nnp::EwaldSetup::setTruncMethod ( EWALDTruncMethod const m )

inline

Definition at line 94 of file EwaldSetup.h.

{
    truncMethod = m;
}

References truncMethod.

◆ getTruncMethod()

EWALDTruncMethod nnp::EwaldSetup::getTruncMethod ( ) const

inline

Definition at line 43 of file EwaldSetup.h.

43{return truncMethod;};

References truncMethod.

◆ getMaxCharge()

double nnp::EwaldSetup::getMaxCharge ( ) const

inline

Definition at line 44 of file EwaldSetup.h.

44{return GlobSett.maxCharge;};

References GlobSett.

◆ getPrecision()

double nnp::EwaldSetup::getPrecision ( ) const

inline

Definition at line 45 of file EwaldSetup.h.

45{return GlobSett.precision;};

References GlobSett.

◆ getMaxQSigma()

double nnp::EwaldSetup::getMaxQSigma ( ) const

inline

Definition at line 46 of file EwaldSetup.h.

46{return GlobSett.maxQSigma;};

References GlobSett.

◆ setMaxQSigma()

void nnp::EwaldSetup::setMaxQSigma ( double const maxWidth )

inline

Setter for maximum width of charges.

Parameters

maxWidth Maximum width of gaussian charges.

Definition at line 89 of file EwaldSetup.h.

{
    GlobSett.maxQSigma = maxWidth;
}

References GlobSett.

◆ readFromArgs()

void EwaldSetup::readFromArgs ( std::vector< std::string > const & args )

Setup parameters from argument vector.

Parameters

[in] args Vector containing arguments of input file.

Definition at line 36 of file EwaldSetup.cpp.

{
    bool argConsistent = false;
    if (truncMethod ==
        EWALDTruncMethod::JACKSON_CATLOW)
        argConsistent = (args.size() == 1);
    else
        argConsistent = (args.size() >= 1 && args.size() <= 3);
 
    if (!argConsistent)
        throw runtime_error("ERROR: Number of arguments for ewald_prec is "
                            "not consistent with "
                            "ewald_truncation_error_method.");
 
    GlobSett.precision = atof(args.at(0).c_str());
    if (GlobSett.precision <= 0.0)
        throw runtime_error("ERROR: Ewald precision must be positive.");
 
    if (truncMethod == EWALDTruncMethod::JACKSON_CATLOW)
    {
        truncImpl.reset(new EwaldTruncJackson{});
    }
    else
    {
        if (args.size() >= 2)
            GlobSett.maxCharge = atof(args.at(1).c_str());
        if (args.size() == 2)
        {
            truncImpl.reset(new EwaldTruncKolafaOptEta{});
        }
        if (args.size() == 3)
        {
            params.rCut = atof(args.at(2).c_str());
            truncImpl.reset(new EwaldTruncKolafaFixR{});
        }
    }
}

References GlobSett, nnp::JACKSON_CATLOW, params, truncImpl, and truncMethod.

◆ toNormalizedUnits()

void EwaldSetup::toNormalizedUnits	(	double const	convEnergy,
		double const	convLength )

Convert cutoff parameters to normalized units.

Parameters

convEnergy	Conversion factor for energy.
convLength	Conversion factor for length.

Definition at line 74 of file EwaldSetup.cpp.

{
    if (truncMethod == EWALDTruncMethod::KOLAFA_PERRAM)
    {
        // in KOLAFA_PERRAM method precision has unit of a force.
        GlobSett.precision *= convEnergy / convLength;
        GlobSett.fourPiEps /= convLength * convEnergy;
        // GlobSett.maxQSigma is already normalized
        params = params.toNormalizedUnits(convLength);
        // Other variables are already normalized.
    }
}

References GlobSett, nnp::KOLAFA_PERRAM, params, and truncMethod.

◆ calculateParameters()

void EwaldSetup::calculateParameters	(	double const	newVolume,
		size_t const	newNumAtoms )

Compute eta, rCut and kCut.

Parameters

[in]	newVolume	Volume of the real space cell.
[in]	newNumAtoms	Number of atoms in system.

Definition at line 88 of file EwaldSetup.cpp.

{
    if (truncImpl == nullptr)
        throw runtime_error("ERROR: Undefined Ewald truncation method.");
    EwaldStructureData sData{volume, numAtoms};
    truncImpl->calculateParameters(GlobSett, sData, params);
}

References GlobSett, params, and truncImpl.

Referenced by nnp::Structure::calculateMaxCutoffRadiusOverall().

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◆ logEwaldCutoffs()

void EwaldSetup::logEwaldCutoffs	(	Log &	log,
		double const	lengthConversion ) const

Use after Ewald summation!

Returns

Definition at line 95 of file EwaldSetup.cpp.

{
    if (!publishedNewCutoffs())
    {
        EwaldParameters ewaldParams = params.toPhysicalUnits(lengthConversion);
        log << "-----------------------------------------"
               "--------------------------------------\n";
        log << "Ewald parameters for this structure changed:\n";
        log << strpr("Real space cutoff:         %16.8E\n",
                     ewaldParams.rCut);
        log << strpr("Reciprocal space cutoff:   %16.8E\n",
                     ewaldParams.kCut);
        log << strpr("Ewald screening parameter: %16.8E\n",
                     ewaldParams.eta);
        if (!isEstimateReliable())
            log << strpr("WARNING: Ewald truncation error estimate may not be "
                         "reliable, better compare it\n"
                         "         with high accuracy settings.\n");
    }
}

References nnp::EwaldParameters::eta, isEstimateReliable(), nnp::EwaldParameters::kCut, params, publishedNewCutoffs(), nnp::EwaldParameters::rCut, and nnp::strpr().

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◆ publishedNewCutoffs()

bool EwaldSetup::publishedNewCutoffs ( ) const

private

Definition at line 115 of file EwaldSetup.cpp.

{
    return truncImpl->publishedNewCutoffs();
}

References truncImpl.

Referenced by logEwaldCutoffs().

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◆ isEstimateReliable()

bool EwaldSetup::isEstimateReliable ( ) const

private

Definition at line 119 of file EwaldSetup.cpp.

{
    return truncImpl->isEstimateReliable(GlobSett, params);
}

References GlobSett, params, and truncImpl.

Referenced by logEwaldCutoffs().

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Member Data Documentation

◆ params

EwaldParameters nnp::EwaldSetup::params

Definition at line 39 of file EwaldSetup.h.

Referenced by nnp::Structure::calculateDAdrQ(), nnp::Structure::calculateElectrostaticEnergy(), nnp::Structure::calculateMaxCutoffRadiusOverall(), calculateParameters(), EwaldSetup(), isEstimateReliable(), logEwaldCutoffs(), readFromArgs(), nnp::KspaceGrid::setup(), and toNormalizedUnits().

◆ truncMethod

EWALDTruncMethod nnp::EwaldSetup::truncMethod

private

Method for determining real and k space cutoffs.

Definition at line 80 of file EwaldSetup.h.

Referenced by EwaldSetup(), getTruncMethod(), readFromArgs(), setTruncMethod(), and toNormalizedUnits().

◆ GlobSett

EwaldGlobalSettings nnp::EwaldSetup::GlobSett

private

Definition at line 81 of file EwaldSetup.h.

Referenced by calculateParameters(), EwaldSetup(), getMaxCharge(), getMaxQSigma(), getPrecision(), isEstimateReliable(), readFromArgs(), setMaxQSigma(), and toNormalizedUnits().

◆ truncImpl

std::unique_ptr<IEwaldTrunc> nnp::EwaldSetup::truncImpl

private

Definition at line 83 of file EwaldSetup.h.

Referenced by calculateParameters(), EwaldSetup(), isEstimateReliable(), publishedNewCutoffs(), and readFromArgs().

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

/home/runner/work/n2p2/n2p2/src/libnnp/EwaldSetup.h
/home/runner/work/n2p2/n2p2/src/libnnp/EwaldSetup.cpp

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ EwaldSetup()

Member Function Documentation

◆ setTruncMethod()

◆ getTruncMethod()

◆ getMaxCharge()

◆ getPrecision()

◆ getMaxQSigma()

◆ setMaxQSigma()

◆ readFromArgs()

◆ toNormalizedUnits()

◆ calculateParameters()

◆ logEwaldCutoffs()

◆ publishedNewCutoffs()

◆ isEstimateReliable()

Member Data Documentation

◆ params

◆ truncMethod

◆ GlobSett

◆ truncImpl