chirality Class Reference

Residual and gradient calculations for chirality restraint. More...

#include <chirality.h>

List of all members.

Public Member Functions
	chirality ()
	Default constructor. Some data members are not initialized!
	chirality (af::tiny< scitbx::vec3< double >, 4 > const &sites_, double volume_ideal_, bool both_signs_, double weight_)
	Constructor.
	chirality (af::const_ref< scitbx::vec3< double > > const &sites_cart, chirality_proxy const &proxy)
	Coordinates are copied from sites_cart according to proxy.i_seqs, parameters are copied from proxy.
double	residual () const
	weight * delta**2.
af::tiny< scitbx::vec3< double >, 4 >	gradients () const
	Gradients with respect to the four sites.
void	add_gradients (af::ref< scitbx::vec3< double > > const &gradient_array, chirality_proxy::i_seqs_type const &i_seqs) const
	Support for chirality_residual_sum.
Public Attributes
af::tiny< scitbx::vec3< double >, 4 >	sites
	Cartesian coordinates of the sites defining the chiral center.
double	volume_ideal
	Parameter (usually as passed to the constructor).
bool	both_signs
	Parameter (usually as passed to the constructor).
double	weight
	Parameter (usually as passed to the constructor).
double	volume_model
	Value of the chiral volume defined by the sites.
double	delta_sign
	See implementation of init_volume_model().
double	delta
	volume_ideal + delta_sign * volume_model

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Detailed Description

Residual and gradient calculations for chirality restraint.

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Member Function Documentation

double residual

(

)

const [inline]

weight * delta**2.

See also: Hendrickson, W.A. (1985). Meth. Enzym. 115, 252-270.

References chirality::delta, and chirality::weight.

af::tiny<scitbx::vec3<double>, 4> gradients

(

)

const [inline]

Gradients with respect to the four sites.

See also: Spiegel, M. R. & Liu, J. (1998). Mathematical Handbook of Formulas and Tables. New York: McGraw-Hill.

References vec3::cross(), chirality::delta, chirality::delta_sign, and chirality::weight.

Referenced by chirality::add_gradients().

void add_gradients	(	af::ref< scitbx::vec3< double > > const &	gradient_array,
		chirality_proxy::i_seqs_type const &	i_seqs
	)			const [inline]

Support for chirality_residual_sum.

Not available in Python.

References chirality::gradients().

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

• cctbx/geometry_restraints/chirality.h