SSAGES::GaussianPK Class Reference

Gaussian Function. More...

#include <PairwiseKernel.h>

Inheritance diagram for SSAGES::GaussianPK:

Public Member Functions
	GaussianPK (double mu, double sigma)
	Constructor. More...
double	Evaluate (double rij, double &df) const
	Evaluate the Gaussian function. More...

Static Public Member Functions
static GaussianPK *	Build (const Json::Value &json, const std::string &path)
	Build GaussianPK 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	mu_
	Center of Gaussian.
double	sigma_
	Width of Gaussian.

Detailed Description

Gaussian Function.

A standard Gaussian function (also called a "bell curve").

Definition at line 72 of file PairwiseKernel.h.

Constructor & Destructor Documentation

SSAGES::GaussianPK::GaussianPK ( double  mu, double  sigma  )

inline

Constructor.

Parameters

mu	Center of Gaussian.
sigma	Width of Gaussian.

Construct a GaussianPK.

Definition at line 87 of file PairwiseKernel.h.

Referenced by Build().

                                            : 
        mu_(mu), sigma_(sigma) {}

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Member Function Documentation

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

static

Build GaussianPK from JSON value.

Parameters

json	JSON value node.

Returns

Pointer to new GaussianPK.

Definition at line 47 of file PairwiseKernel.cpp.

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

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

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

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

        // Validate inputs.
        validator.Validate(json, path);
        if(validator.HasErrors())
            throw BuildException(validator.GetErrors());
        
        return new GaussianPK(
                    json["mu"].asDouble(), 
                    json["sigma"].asDouble()
                );
    }

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

inlinevirtual

Evaluate the Gaussian function.

Parameters

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

Returns

value of Gaussian function.

Implements SSAGES::PairwiseKernel.

Definition at line 97 of file PairwiseKernel.h.

References mu_, and sigma_.

        {
            const auto dx = (rij - mu_)/sigma_;
            const auto f = exp( - dx*dx/2.);
            const auto pre = - dx/sigma_;
            
            df = pre * f;
            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