IMP::core::Harmonic Class Reference

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Detailed Description

Harmonic function (symmetric about the mean)

This is a simple score modeling an harmonic oscillator. The score is 0.5 * k * x * x, where k is the 'force constant' and x is the distance from the mean.

See also:

TruncatedHarmonic

HarmonicUpperBound

HarmonicLowerBound

Inheritance diagram for IMP::core::Harmonic:

[legend]

Public Member Functions
virtual double	evaluate (double feature) const
virtual DerivativePair	evaluate_with_derivative (double feature) const
Float	get_k () const
Float	get_mean () const
virtual std::string	get_type_name () const
virtual ::IMP::VersionInfo	get_version_info () const
	Harmonic (Float mean, Float k)
void	set_k (Float k)
	Set the spring constant.
void	set_mean (Float mean)
	Set the mean of this function.
Static Public Member Functions
static Float	k_from_standard_deviation (Float sd, Float t=297.15)
	Return the k to use for a given Gaussian standard deviation.

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Constructor & Destructor Documentation

IMP::core::Harmonic::Harmonic	(	Float	mean,
		Float	k
	)

Create with the given mean and the spring constant k

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Member Function Documentation

Float IMP::core::Harmonic::get_k

(

)

const

Returns:

the spring constant

Float IMP::core::Harmonic::get_mean

(

)

const

Returns:

the mean of this function

static Float IMP::core::Harmonic::k_from_standard_deviation	(	Float	sd,
		Float	t = 297.15
	)			[static]

Return the k to use for a given Gaussian standard deviation.

Given the standard deviation of a Gaussian distribution, get the force constant of the harmonic score function that yields that same distribution. For temperature in Kelvin, this assumes the score function is energy in kcal/mol, and thus returns a force constant in kcal/mol/A/A.

Parameters:

[in]	sd	Gaussian standard deviation, in angstroms
[in]	t	System temperature, in Kelvin

Returns:

Force constant

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

• Harmonic.h
• core/__init__.py