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 pairwise kernel function. More...
Public Member Functions inherited from SSAGES::PairwiseKernel
virtual	~PairwiseKernel ()
	Destructor.

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 76 of file PairwiseKernel.h.

Constructor & Destructor Documentation

GaussianPK()

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

inline

Constructor.

Parameters

mu	Center of Gaussian.
sigma	Width of Gaussian.

Construct a GaussianPK.

Definition at line 91 of file PairwiseKernel.h.

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

Referenced by Build().

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Member Function Documentation

Build()

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

static

Build GaussianPK from JSON value.

Parameters

json	JSON value node.
path	Path for JSON path specification.

Returns

Pointer to new GaussianPK.

Parameters

json	JSON value node.

Returns

Pointer to new GaussianPK.

Definition at line 47 of file PairwiseKernel.cpp.

    {
        Json::ObjectRequirement validator;
        Json::Value schema;
        Json::CharReaderBuilder rbuilder;
        Json::CharReader* reader = rbuilder.newCharReader();
 
        reader->parse(JsonSchema::GaussianPK.c_str(),
                      JsonSchema::GaussianPK.c_str() + JsonSchema::GaussianPK.size(),
                      &schema, nullptr);
        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()
                );
    }

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

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

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Evaluate()

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

inlinevirtual

Evaluate the pairwise kernel function.

Parameters

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

Returns

value of pairwise kernel function.

Implements SSAGES::PairwiseKernel.

Definition at line 94 of file PairwiseKernel.h.

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

References mu_, and sigma_.

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

• /home/michael/development/SSAGES/src/Utility/PairwiseKernel.h
• /home/michael/development/SSAGES/src/Utility/PairwiseKernel.cpp