#include <CutoffFunction.h>

Collaboration diagram for nnp::CutoffFunction:

[legend]

Public Types
enum	CutoffType { CT_HARD , CT_COS , CT_TANHU , CT_TANH , CT_EXP , CT_POLY1 , CT_POLY2 , CT_POLY3 , CT_POLY4 }
	List of available cutoff function types. More...

Public Member Functions
	CutoffFunction ()
	Constructor, initializes to ´CT_HARD´. More...

void	setCutoffType (CutoffType const cutoffType)
	Set cutoff type. More...

CutoffType	getCutoffType () const
	Getter for cutoffType. More...

void	setCutoffRadius (double const cutoffRadius)
	Set cutoff radius. More...

double	getCutoffRadius () const
	Getter for rc. More...

void	setCutoffParameter (double const alpha)
	Set parameter for polynomial cutoff function (CT_POLY). More...

double	getCutoffParameter () const
	Getter for alpha. More...

double	f (double r) const
	Cutoff function \(f_c\). More...

double	df (double r) const
	Derivative of cutoff function \(\frac{d f_c}{d r}\). More...

void	fdf (double r, double &fc, double &dfc) const
	Calculate cutoff function \(f_c\) and derivative \(\frac{d f_c}{d r}\). More...

Private Member Functions
double	fHARD (double r) const

double	dfHARD (double r) const

void	fdfHARD (double r, double &fc, double &dfc) const

double	fCOS (double r) const

double	dfCOS (double r) const

void	fdfCOS (double r, double &fc, double &dfc) const

double	fTANHU (double r) const

double	dfTANHU (double r) const

void	fdfTANHU (double r, double &fc, double &dfc) const

double	fTANH (double r) const

double	dfTANH (double r) const

void	fdfTANH (double r, double &fc, double &dfc) const

double	fCORE (double r) const

double	dfCORE (double r) const

void	fdfCORE (double r, double &fc, double &dfc) const

Private Attributes
CutoffType	cutoffType
	Cutoff function type. More...

double	rc
	Outer cutoff radius \(r_c\). More...

double	rcinv
	Inverse cutoff radius \(\frac{1}{r_c}\). More...

double	rci
	Inner cutoff for cutoff function types which allow shifting. More...

double	alpha
	Cutoff function parameter for `CT_POLYn` and `CT_EXP` \(\alpha\). More...

double	iw
	Inverse width of cutoff function \(\frac{1}{r_c - r_{ci}}\). More...

CoreFunction	core
	Core functions used by POLYN, if any. More...

double(CutoffFunction::*	fPtr )(double r) const
	Function pointer to f. More...

double(CutoffFunction::*	dfPtr )(double r) const
	Function pointer to df. More...

void(CutoffFunction::*	fdfPtr )(double r, double &fc, double &dfc) const
	Function pointer to fdf. More...

Static Private Attributes
static double const	PI = 4.0 * atan(1.0)

static double const	PI_2 = 2.0 * atan(1.0)

static double const	E = exp(1.0)

static double const	TANH_PRE = pow((E + 1 / E) / (E - 1 / E), 3)

Detailed Description

Definition at line 25 of file CutoffFunction.h.

Member Enumeration Documentation

◆ CutoffType

enum nnp::CutoffFunction::CutoffType

List of available cutoff function types.

Most cutoff types allow the definition of an inner cutoff \( r_{ci} := \alpha \, r_c\). Then the cutoff is equal to \(1\) up to the inner cutoff:

\( f_c(r) = \begin{cases} 1, & \text{for } 0 \le r < r_{ci} \\ f(x), & \text{for } r_{ci} \le r < r_c \text{ where } x := \frac{r - r_{ci}}{r_c - r_{ci}} \\ 0 & \text{for } r \geq r_c \end{cases} \)

Enumerator
CT_HARD	\(f(x) = 1\)
CT_COS	\(f(x) = \frac{1}{2} \left[ \cos (\pi x) + 1\right] \)
CT_TANHU	\(f_c(r) = \tanh^3 \left(1 - \frac{r}{r_c} \right) \)
CT_TANH	\(f_c(r) = c \tanh^3 \left(1 - \frac{r}{r_c} \right),\, f(0) = 1 \)
CT_EXP	\(f(x) = e^{1 - \frac{1}{1 - x^2}}\)
CT_POLY1	\(f(x) = (2x - 3)x^2 + 1\)
CT_POLY2	\(f(x) = ((15 - 6x)x - 10) x^3 + 1\)
CT_POLY3	\(f(x) = (x(x(20x - 70) + 84) - 35)x^4 + 1\)
CT_POLY4	\(f(x) = (x(x((315 - 70x)x - 540) + 420) - 126)x^5 + 1\)

Definition at line 42 of file CutoffFunction.h.

    {
        CT_HARD,
        CT_COS,
        CT_TANHU,
        CT_TANH,
        CT_EXP,
        CT_POLY1,
        CT_POLY2,
        CT_POLY3,
        CT_POLY4
    };

Constructor & Destructor Documentation

◆ CutoffFunction()

CutoffFunction::CutoffFunction ( )

Constructor, initializes to ´CT_HARD´.

Definition at line 30 of file CutoffFunction.cpp.

                               : cutoffType(CT_HARD                 ),
                                   rc        (0.0                     ),
                                   rcinv     (0.0                     ),
                                   rci       (0.0                     ),
                                   alpha     (0.0                     ),
                                   iw        (0.0                     ),
                                   fPtr      (&CutoffFunction::  fHARD),
                                   dfPtr     (&CutoffFunction:: dfHARD),
                                   fdfPtr    (&CutoffFunction::fdfHARD)
{
}

Member Function Documentation

◆ setCutoffType()

void CutoffFunction::setCutoffType ( CutoffType const cutoffType )

Set cutoff type.

Parameters

[in] cutoffType Type of cutoff used.

Definition at line 42 of file CutoffFunction.cpp.

{
    this->cutoffType = cutoffType;
 
    if (cutoffType == CT_HARD)
    {
          fPtr = &CutoffFunction::  fHARD;
         dfPtr = &CutoffFunction:: dfHARD;
        fdfPtr = &CutoffFunction::fdfHARD;
    }
    else if (cutoffType == CT_COS)
    {
          fPtr = &CutoffFunction::  fCOS;
         dfPtr = &CutoffFunction:: dfCOS;
        fdfPtr = &CutoffFunction::fdfCOS;
    }
    else if (cutoffType == CT_TANHU)
    {
          fPtr = &CutoffFunction::  fTANHU;
         dfPtr = &CutoffFunction:: dfTANHU;
        fdfPtr = &CutoffFunction::fdfTANHU;
    }
    else if (cutoffType == CT_TANH)
    {
          fPtr = &CutoffFunction::  fTANH;
         dfPtr = &CutoffFunction:: dfTANH;
        fdfPtr = &CutoffFunction::fdfTANH;
    }
    else if (cutoffType == CT_POLY1 ||
             cutoffType == CT_POLY2 ||
             cutoffType == CT_POLY3 ||
             cutoffType == CT_POLY4 ||
             cutoffType == CT_EXP)
    {
        using CFT = CoreFunction::Type;
        if      (cutoffType == CT_POLY1) core.setType(CFT::POLY1);
        else if (cutoffType == CT_POLY2) core.setType(CFT::POLY2);
        else if (cutoffType == CT_POLY3) core.setType(CFT::POLY3);
        else if (cutoffType == CT_POLY4) core.setType(CFT::POLY4);
        else if (cutoffType == CT_EXP)   core.setType(CFT::EXP);
 
          fPtr = &CutoffFunction::  fCORE;
         dfPtr = &CutoffFunction:: dfCORE;
        fdfPtr = &CutoffFunction::fdfCORE;
    }
    else
    {
        throw invalid_argument("ERROR: Unknown cutoff type.\n");
    }
 
    return;
}

References core, CT_COS, CT_EXP, CT_HARD, CT_POLY1, CT_POLY2, CT_POLY3, CT_POLY4, CT_TANH, CT_TANHU, cutoffType, dfCORE(), dfCOS(), dfHARD(), dfPtr, dfTANH(), dfTANHU(), fCORE(), fCOS(), fdfCORE(), fdfCOS(), fdfHARD(), fdfPtr, fdfTANH(), fdfTANHU(), fHARD(), fPtr, fTANH(), fTANHU(), and nnp::CoreFunction::setType().

Referenced by nnp::SymGrpExpAngn::addMember(), nnp::SymGrpExpAngnWeighted::addMember(), nnp::SymGrpExpAngw::addMember(), nnp::SymGrpExpRad::addMember(), nnp::SymGrpExpRadWeighted::addMember(), runTest(), and nnp::SymFncBaseCutoff::setCutoffFunction().

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◆ getCutoffType()

CutoffFunction::CutoffType nnp::CutoffFunction::getCutoffType ( ) const

inline

Getter for cutoffType.

Returns: CutoffType used.

Definition at line 183 of file CutoffFunction.h.

{
    return cutoffType;
}

References cutoffType.

◆ setCutoffRadius()

void CutoffFunction::setCutoffRadius ( double const cutoffRadius )

Set cutoff radius.

Parameters

[in] cutoffRadius Cutoff radius \(r_c\).

Definition at line 95 of file CutoffFunction.cpp.

{
    rc = cutoffRadius;
    rcinv = 1.0 / cutoffRadius;
    return;
}

References rc, and rcinv.

Referenced by nnp::SymGrpExpAngn::addMember(), nnp::SymGrpExpAngnWeighted::addMember(), nnp::SymGrpExpAngw::addMember(), nnp::SymGrpExpRad::addMember(), nnp::SymGrpExpRadWeighted::addMember(), nnp::SymFncBaseExpAng::changeLengthUnit(), nnp::SymFncExpAngnWeighted::changeLengthUnit(), nnp::SymFncExpRad::changeLengthUnit(), nnp::SymFncExpRadWeighted::changeLengthUnit(), main(), nnp::SymFncBaseExpAng::setParameters(), nnp::SymFncExpAngnWeighted::setParameters(), nnp::SymFncExpRad::setParameters(), and nnp::SymFncExpRadWeighted::setParameters().

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◆ getCutoffRadius()

double nnp::CutoffFunction::getCutoffRadius ( ) const

inline

Getter for rc.

Returns: Cutoff radius used.

Definition at line 188 of file CutoffFunction.h.

{
    return rc;
}

References rc.

◆ setCutoffParameter()

void CutoffFunction::setCutoffParameter ( double const alpha )

Set parameter for polynomial cutoff function (CT_POLY).

Parameters

[in] alpha Width parameter \(\alpha\).

Definition at line 102 of file CutoffFunction.cpp.

{
    if (alpha < 0.0 || alpha >= 1.0)
    {
        throw invalid_argument("ERROR: 0 <= alpha < 1.0 is required.\n");
    }
    this->alpha = alpha;
    rci = rc * alpha;
    iw = 1.0 / (rc - rci);
    return;
}

References alpha, iw, rc, and rci.

Referenced by nnp::SymGrpExpAngn::addMember(), nnp::SymGrpExpAngnWeighted::addMember(), nnp::SymGrpExpAngw::addMember(), nnp::SymGrpExpRad::addMember(), nnp::SymGrpExpRadWeighted::addMember(), nnp::SymFncBaseExpAng::changeLengthUnit(), nnp::SymFncExpAngnWeighted::changeLengthUnit(), nnp::SymFncExpRad::changeLengthUnit(), nnp::SymFncExpRadWeighted::changeLengthUnit(), main(), nnp::SymFncBaseCutoff::setCutoffFunction(), nnp::SymFncBaseExpAng::setParameters(), nnp::SymFncExpAngnWeighted::setParameters(), nnp::SymFncExpRad::setParameters(), and nnp::SymFncExpRadWeighted::setParameters().

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◆ getCutoffParameter()

double nnp::CutoffFunction::getCutoffParameter ( ) const

inline

Getter for alpha.

Returns: Cutoff parameter used.

Definition at line 193 of file CutoffFunction.h.

{
    return alpha;
}

References alpha.

◆ f()

double nnp::CutoffFunction::f ( double r ) const

inline

Cutoff function \(f_c\).

Parameters

[in] r Distance.

Returns: Cutoff function value.

Definition at line 198 of file CutoffFunction.h.

{
    if (r >= rc) return 0.0;
    return (this->*fPtr)(r);
}

References fPtr, and rc.

Referenced by nnp::SymFncBaseExpAng::calculateRadialPart(), nnp::SymFncExpAngnWeighted::calculateRadialPart(), nnp::SymFncExpRad::calculateRadialPart(), nnp::SymFncExpRadWeighted::calculateRadialPart(), and runTest().

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◆ df()

double nnp::CutoffFunction::df ( double r ) const

inline

Derivative of cutoff function \(\frac{d f_c}{d r}\).

Parameters

[in] r Distance.

Returns: Value of cutoff function derivative.

Definition at line 204 of file CutoffFunction.h.

{
    if (r >= rc) return 0.0;
    return (this->*dfPtr)(r);
}

References dfPtr, and rc.

Referenced by runTest().

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◆ fdf()

void nnp::CutoffFunction::fdf	(	double	r,
		double &	fc,
		double &	dfc
	)		const

inline

Calculate cutoff function \(f_c\) and derivative \(\frac{d f_c}{d r}\).

Parameters

[in]	r	Distance.
[out]	fc	Cutoff function value.
[out]	dfc	Value of cutoff function derivative.

Definition at line 210 of file CutoffFunction.h.

{
    if (r >= rc)
    {
        fc = 0.0;
        dfc = 0.0;
        return;
    }
    (this->*fdfPtr)(r, fc, dfc);
    return;
}

References fc, fdfPtr, and rc.

Referenced by nnp::SymFncExpAngn::calculate(), nnp::SymFncExpAngnWeighted::calculate(), nnp::SymFncExpAngw::calculate(), nnp::SymFncExpRad::calculate(), nnp::SymFncExpRadWeighted::calculate(), nnp::SymGrpExpAngn::calculate(), nnp::SymGrpExpAngnWeighted::calculate(), nnp::SymGrpExpAngw::calculate(), nnp::SymGrpExpRad::calculate(), nnp::SymGrpExpRadWeighted::calculate(), and runTest().

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◆ fHARD()

double nnp::CutoffFunction::fHARD ( double r ) const

inlineprivate

Definition at line 222 of file CutoffFunction.h.

{
    return 1.0;
}

Referenced by setCutoffType().

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◆ dfHARD()

double nnp::CutoffFunction::dfHARD ( double r ) const

inlineprivate

Definition at line 227 of file CutoffFunction.h.

{
    return 0.0;
}

Referenced by setCutoffType().

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◆ fdfHARD()

void nnp::CutoffFunction::fdfHARD	(	double	r,
		double &	fc,
		double &	dfc
	)		const

inlineprivate

Definition at line 232 of file CutoffFunction.h.

{
    fc = 1.0;
    dfc = 0.0;
    return;
}

References fc.

Referenced by setCutoffType().

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◆ fCOS()

double CutoffFunction::fCOS ( double r ) const

private

Definition at line 114 of file CutoffFunction.cpp.

{
    if (r < rci) return 1.0;
    double const x = (r - rci) * iw;
    return 0.5 * (cos(PI * x) + 1.0);
}

References iw, PI, and rci.

Referenced by setCutoffType().

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◆ dfCOS()

double CutoffFunction::dfCOS ( double r ) const

private

Definition at line 121 of file CutoffFunction.cpp.

{
    if (r < rci) return 0.0;
    double const x = (r - rci) * iw;
    return -PI_2 * iw * sin(PI * x);
}

References iw, PI, PI_2, and rci.

Referenced by setCutoffType().

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◆ fdfCOS()

void CutoffFunction::fdfCOS	(	double	r,
		double &	fc,
		double &	dfc
	)		const

private

Definition at line 128 of file CutoffFunction.cpp.

{
    if (r < rci)
    {
        fc = 1.0;
        dfc = 0.0;
        return;
    }
    double const x = (r - rci) * iw;
    double const temp = cos(PI * x);
    fc = 0.5 * (temp + 1.0);
    dfc = -0.5 * iw * PI * sqrt(1.0 - temp * temp);
    return;
}

References fc, iw, PI, and rci.

Referenced by setCutoffType().

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◆ fTANHU()

double CutoffFunction::fTANHU ( double r ) const

private

Definition at line 143 of file CutoffFunction.cpp.

{
    double const temp = tanh(1.0 - r * rcinv);
    return temp * temp * temp;
}

References rcinv.

Referenced by setCutoffType().

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◆ dfTANHU()

double CutoffFunction::dfTANHU ( double r ) const

private

Definition at line 149 of file CutoffFunction.cpp.

{
    double temp = tanh(1.0 - r * rcinv);
    temp *= temp;
    return 3.0 * temp * (temp - 1.0) * rcinv;
}

References rcinv.

Referenced by setCutoffType().

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◆ fdfTANHU()

void CutoffFunction::fdfTANHU	(	double	r,
		double &	fc,
		double &	dfc
	)		const

private

Definition at line 156 of file CutoffFunction.cpp.

{
    double const temp = tanh(1.0 - r * rcinv);
    double const temp2 = temp * temp;
    fc = temp * temp2;
    dfc = 3.0 * temp2 * (temp2 - 1.0) * rcinv;
    return;
}

References fc, and rcinv.

Referenced by setCutoffType().

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◆ fTANH()

double CutoffFunction::fTANH ( double r ) const

private

Definition at line 165 of file CutoffFunction.cpp.

{
    double const temp = tanh(1.0 - r * rcinv);
    return TANH_PRE * temp * temp * temp;
}

References rcinv, and TANH_PRE.

Referenced by setCutoffType().

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◆ dfTANH()

double CutoffFunction::dfTANH ( double r ) const

private

Definition at line 171 of file CutoffFunction.cpp.

{
    double temp = tanh(1.0 - r * rcinv);
    temp *= temp;
    return 3.0 * TANH_PRE * temp * (temp - 1.0) * rcinv;
}

References rcinv, and TANH_PRE.

Referenced by setCutoffType().

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◆ fdfTANH()

void CutoffFunction::fdfTANH	(	double	r,
		double &	fc,
		double &	dfc
	)		const

private

Definition at line 178 of file CutoffFunction.cpp.

{
    double const temp = tanh(1.0 - r * rcinv);
    double const temp2 = temp * temp;
    fc = TANH_PRE * temp * temp2;
    dfc = 3.0 * TANH_PRE * temp2 * (temp2 - 1.0) * rcinv;
    return;
}

References fc, rcinv, and TANH_PRE.

Referenced by setCutoffType().

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◆ fCORE()

double CutoffFunction::fCORE ( double r ) const

private

Definition at line 187 of file CutoffFunction.cpp.

{
    if (r < rci) return 1.0;
    double const x = (r - rci) * iw;
    return core.f(x);
}

References core, nnp::CoreFunction::f(), iw, and rci.

Referenced by setCutoffType().

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◆ dfCORE()

double CutoffFunction::dfCORE ( double r ) const

private

Definition at line 194 of file CutoffFunction.cpp.

{
    if (r < rci) return 0.0;
    double const x = (r - rci) * iw;
    return iw * core.df(x);
}

References core, nnp::CoreFunction::df(), iw, and rci.

Referenced by setCutoffType().

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◆ fdfCORE()

void CutoffFunction::fdfCORE	(	double	r,
		double &	fc,
		double &	dfc
	)		const

private

Definition at line 201 of file CutoffFunction.cpp.

{
    if (r < rci)
    {
        fc = 1.0;
        dfc = 0.0;
        return;
    }
    double const x = (r - rci) * iw;
    core.fdf(x, fc, dfc);
    dfc *= iw;
    return;
}

References core, fc, nnp::CoreFunction::fdf(), iw, and rci.

Referenced by setCutoffType().

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Member Data Documentation

◆ PI

double const CutoffFunction::PI = 4.0 * atan(1.0)

staticprivate

Definition at line 129 of file CutoffFunction.h.

Referenced by dfCOS(), fCOS(), and fdfCOS().

◆ PI_2

double const CutoffFunction::PI_2 = 2.0 * atan(1.0)

staticprivate

Definition at line 130 of file CutoffFunction.h.

Referenced by dfCOS().

◆ E

double const CutoffFunction::E = exp(1.0)

staticprivate

Definition at line 131 of file CutoffFunction.h.

◆ TANH_PRE

double const CutoffFunction::TANH_PRE = pow((E + 1 / E) / (E - 1 / E), 3)

staticprivate

Definition at line 132 of file CutoffFunction.h.

Referenced by dfTANH(), fdfTANH(), and fTANH().

◆ cutoffType

CutoffType nnp::CutoffFunction::cutoffType

private

Cutoff function type.

Definition at line 135 of file CutoffFunction.h.

Referenced by getCutoffType(), and setCutoffType().

◆ rc

double nnp::CutoffFunction::rc

private

Outer cutoff radius \(r_c\).

Definition at line 137 of file CutoffFunction.h.

Referenced by df(), f(), fdf(), getCutoffRadius(), setCutoffParameter(), and setCutoffRadius().

◆ rcinv

double nnp::CutoffFunction::rcinv

private

Inverse cutoff radius \(\frac{1}{r_c}\).

Definition at line 139 of file CutoffFunction.h.

Referenced by dfTANH(), dfTANHU(), fdfTANH(), fdfTANHU(), fTANH(), fTANHU(), and setCutoffRadius().

◆ rci

double nnp::CutoffFunction::rci

private

Inner cutoff for cutoff function types which allow shifting.

Definition at line 141 of file CutoffFunction.h.

Referenced by dfCORE(), dfCOS(), fCORE(), fCOS(), fdfCORE(), fdfCOS(), and setCutoffParameter().

◆ alpha

double nnp::CutoffFunction::alpha

private

Cutoff function parameter for CT_POLYn and CT_EXP \(\alpha\).

Definition at line 143 of file CutoffFunction.h.

Referenced by getCutoffParameter(), and setCutoffParameter().

◆ iw

double nnp::CutoffFunction::iw

private

Inverse width of cutoff function \(\frac{1}{r_c - r_{ci}}\).

Definition at line 145 of file CutoffFunction.h.

Referenced by dfCORE(), dfCOS(), fCORE(), fCOS(), fdfCORE(), fdfCOS(), and setCutoffParameter().

◆ core

CoreFunction nnp::CutoffFunction::core

private

Core functions used by POLYN, if any.

Definition at line 147 of file CutoffFunction.h.

Referenced by dfCORE(), fCORE(), fdfCORE(), and setCutoffType().

◆ fPtr

double(CutoffFunction::* nnp::CutoffFunction::fPtr) (double r) const

private

Function pointer to f.

Definition at line 149 of file CutoffFunction.h.

Referenced by f(), and setCutoffType().

◆ dfPtr

double(CutoffFunction::* nnp::CutoffFunction::dfPtr) (double r) const

private

Function pointer to df.

Definition at line 151 of file CutoffFunction.h.

Referenced by df(), and setCutoffType().

◆ fdfPtr

void(CutoffFunction::* nnp::CutoffFunction::fdfPtr) (double r, double &fc, double &dfc) const

private

Function pointer to fdf.

Definition at line 153 of file CutoffFunction.h.

Referenced by fdf(), and setCutoffType().

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

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

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Static Private Attributes

Detailed Description

Member Enumeration Documentation

◆ CutoffType

Constructor & Destructor Documentation

◆ CutoffFunction()

Member Function Documentation

◆ setCutoffType()

◆ getCutoffType()

◆ setCutoffRadius()

◆ getCutoffRadius()

◆ setCutoffParameter()

◆ getCutoffParameter()

◆ f()

◆ df()

◆ fdf()

◆ fHARD()

◆ dfHARD()

◆ fdfHARD()

◆ fCOS()

◆ dfCOS()

◆ fdfCOS()

◆ fTANHU()

◆ dfTANHU()

◆ fdfTANHU()

◆ fTANH()

◆ dfTANH()

◆ fdfTANH()

◆ fCORE()

◆ dfCORE()

◆ fdfCORE()

Member Data Documentation

◆ PI

◆ PI_2

◆ E

◆ TANH_PRE

◆ cutoffType

◆ rc

◆ rcinv

◆ rci

◆ alpha

◆ iw

◆ core

◆ fPtr

◆ dfPtr

◆ fdfPtr