SSAGES::RationalSwitchPK Class Reference

Rational Switching Function. More...

#include <PairwiseKernel.h>

Inheritance diagram for SSAGES::RationalSwitchPK:

Public Member Functions
	RationalSwitchPK (double d0, double r0, int n, int m)
	Constructor. More...
double	Evaluate (double rij, double &df) const override
	Evaluate the switching function. More...

Static Public Member Functions
static RationalSwitchPK *	Build (const Json::Value &json, const std::string &path)
	Build RationalSwitchPK from JSON value. More...
Static Public Member Functions inherited from SSAGES::PairwiseKernel
static PairwiseKernel *	Build (const Json::Value &json, const std::string &path)
	Build PairwiseKernel from JSON value. More...

Private Attributes
double	d0_
	Minimum linear shift value.
double	r0_
	Cutoff distance.
int	n_
int	m_
	Exponents of the switching function which control the stiffness.

Detailed Description

Rational Switching Function.

A switching function of a rational form.

Definition at line 122 of file PairwiseKernel.h.

Constructor & Destructor Documentation

SSAGES::RationalSwitchPK::RationalSwitchPK ( double  d0, double  r0, int  n, int  m  )

inline

Constructor.

Parameters

d0	Minimum linear shift value.
r0	Cutoff distance.
m	An exponent of the switching function.
n	An exponent of the switching function.

Construct a GaussianPK.

Definition at line 140 of file PairwiseKernel.h.

Referenced by Build().

                                                             : 
        d0_(d0), r0_(r0), n_(n), m_(m) {}

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Member Function Documentation

RationalSwitchPK * SSAGES::RationalSwitchPK::Build ( const Json::Value &  json, const std::string &  path  )

static

Build RationalSwitchPK from JSON value.

Parameters

json	JSON value node.

Returns

Pointer to new RationalSwitchPK.

Definition at line 74 of file PairwiseKernel.cpp.

References Json::Requirement::GetErrors(), Json::Requirement::HasErrors(), Json::ObjectRequirement::Parse(), RationalSwitchPK(), and Json::ObjectRequirement::Validate().

Referenced by SSAGES::PairwiseKernel::Build().

    {
        Json::ObjectRequirement validator;
        Json::Value schema;
        Json::Reader reader;

        reader.parse(JsonSchema::RationalSwitchPK, schema);
        validator.Parse(schema, path);

        // Validate inputs.
        validator.Validate(json, path);
        if(validator.HasErrors())
            throw BuildException(validator.GetErrors());
        return new RationalSwitchPK(
                    json["d0"].asDouble(), 
                    json["r0"].asDouble(), 
                    json["n"].asInt(), 
                    json["m"].asInt()
                );
    }

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double SSAGES::RationalSwitchPK::Evaluate ( double  rij, double &  df  ) const

inlineoverridevirtual

Evaluate the switching function.

Parameters

rij	distance between two atoms.
df	Reference to variable which will store the gradient.

Returns

value of switching function.

Implements SSAGES::PairwiseKernel.

Definition at line 150 of file PairwiseKernel.h.

References d0_, m_, and r0_.

        {
            const auto xarg = (rij - d0_)/r0_;
            const auto xn = std::pow(xarg, n_);
            const auto xm = std::pow(xarg, m_);
            const auto f = (1.-xn)/(1.-xm);
            
            df = f/(d0_-rij)*(n_*xn/(1.-xn)+m_*xm/(xm-1.));
            return  f;
        }

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

• /home/cody/SSAGES/src/Utility/PairwiseKernel.h
• /home/cody/SSAGES/src/Utility/PairwiseKernel.cpp