cos_repulsion_function Struct Reference

energy(delta) = max_residual*((cos(pi*delta)+1)/2)**exponent More...

#include <nonbonded.h>

List of all members.

Public Member Functions
	cos_repulsion_function (double max_residual_, double exponent_=1)
	Definition of coefficients.
double	term (double vdw_distance, double delta) const
	Support for nonbonded class.
double	residual (double term) const
	Support for nonbonded class.
double	residual (double vdw_distance, double delta) const
	Residual.
double	d_residual_d_delta_over_delta (double delta, double vdw_distance, double) const
	Support for nonbonded class.
Public Attributes
double	max_residual
double	exponent

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Detailed Description

energy(delta) = max_residual*((cos(pi*delta)+1)/2)**exponent

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Member Function Documentation

double term	(	double	vdw_distance,
		double	delta
	)			const [inline]

Support for nonbonded class.

Not available in Python.

Referenced by cos_repulsion_function::residual().

double residual

(

double

term

)

const [inline]

Support for nonbonded class.

Not available in Python.

Referenced by cos_repulsion_function::residual().

double d_residual_d_delta_over_delta	(	double	delta,
		double	vdw_distance,
		double
	)			const [inline]

Support for nonbonded class.

Not available in Python.

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The documentation for this struct was generated from the following file:

• cctbx/geometry_restraints/nonbonded.h