SSAGES::PairwiseKernel Class Reference

Pairwise kernel base class. More...

#include <PairwiseKernel.h>

Inheritance diagram for SSAGES::PairwiseKernel:

Public Member Functions
virtual double	Evaluate (double rij, double &df) const =0
	Evaluate the pairwise kernel function. More...
virtual	~PairwiseKernel ()
	Destructor.

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

Detailed Description

Pairwise kernel base class.

Pairwise functions are useful for a variety of collective variables. Several classes of these functions exist.

Gaussian functions are useful for collective variables that focus on a certain value. Unlike a delta function, they interpolate provide a continuous function and gradient for biasing.

Switching functions are useful for collective variables that are discrete in nature. They interpolate the discrete values and provide a continuous gradient for biasing.

Definition at line 44 of file PairwiseKernel.h.

Member Function Documentation

Build()

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

static

Build PairwiseKernel from JSON value.

Parameters

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

Returns

Pointer to new PairwiseKernel.

Definition at line 30 of file PairwiseKernel.cpp.

    {
        auto type = json.get("type", "none").asString();
        if(type == "gaussian")
            return GaussianPK::Build(json, path);
        else if(type == "rationalswitch")
            return RationalSwitchPK::Build(json, path);
        else
            throw std::invalid_argument("Invalid pairwise kernel type \"" + type + "\".");
    }

References SSAGES::GaussianPK::Build(), and SSAGES::RationalSwitchPK::Build().

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

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Evaluate()

virtual double SSAGES::PairwiseKernel::Evaluate ( double  rij, double &  df  ) const

pure virtual

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.

Implemented in SSAGES::RationalSwitchPK, and SSAGES::GaussianPK.

Referenced by SSAGES::PairwiseCV::Evaluate().

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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