protocols::toolbox::InteratomicVarianceMatrix Class Reference

#include <InteratomicVarianceMatrix.hh>

Collaboration diagram for protocols::toolbox::InteratomicVarianceMatrix:

Public Member Functions
	InteratomicVarianceMatrix (core::Size n_atoms, ObjexxFCL::FArray2D_double &ivm)
	InteratomicVarianceMatrix (core::Size n_atoms=0)
core::Size	n_atoms () const
ObjexxFCL::FArray2D_double &	ivm ()
void	init (core::Size n_atoms, core::Size n_decoys, ObjexxFCL::FArray3_double const &coords)
void	order_parameter (core::Real epsilon, ObjexxFCL::FArray1_double &T)
	compute order parameter for atom i, defined as number of j atoms whose ivm(i,j)<epsilon^2 More...
core::Real	kurtosis (ObjexxFCL::FArray1_double &T)
	compute order parameter for atom i, defined as number of j atoms whose ivm(i,j)<epsilon^2 More...
void	optimize_kurtosis (core::Size ngrid, core::Real lb, core::Real ub)

Private Attributes
core::Size	n_atoms_
ObjexxFCL::FArray2D_double	ivm_
ObjexxFCL::FArray1D_double	T_
	order parameter to given value epsilon More...
core::Real	epsilon_

Detailed Description

Definition at line 30 of file InteratomicVarianceMatrix.hh.

Constructor & Destructor Documentation

protocols::toolbox::InteratomicVarianceMatrix::InteratomicVarianceMatrix ( core::Size  n_atoms, ObjexxFCL::FArray2D_double &  ivm  )

inline

Definition at line 33 of file InteratomicVarianceMatrix.hh.

protocols::toolbox::InteratomicVarianceMatrix::InteratomicVarianceMatrix ( core::Size  n_atoms = 0)

inline

Definition at line 36 of file InteratomicVarianceMatrix.hh.

Member Function Documentation

void protocols::toolbox::InteratomicVarianceMatrix::init	(	core::Size	n_atoms,
		core::Size	n_decoys,
		ObjexxFCL::FArray3_double const &	coords
	)

Definition at line 57 of file InteratomicVarianceMatrix.cc.

References protocols::toolbox::tr().

ObjexxFCL::FArray2D_double& protocols::toolbox::InteratomicVarianceMatrix::ivm ( )

inline

Definition at line 43 of file InteratomicVarianceMatrix.hh.

References ivm_.

Real protocols::toolbox::InteratomicVarianceMatrix::kurtosis

(

ObjexxFCL::FArray1_double &

T)

compute order parameter for atom i, defined as number of j atoms whose ivm(i,j)<epsilon^2

Definition at line 105 of file InteratomicVarianceMatrix.cc.

References core::pack::interaction_graph::T().

core::Size protocols::toolbox::InteratomicVarianceMatrix::n_atoms ( ) const

inline

Definition at line 39 of file InteratomicVarianceMatrix.hh.

References n_atoms_.

void protocols::toolbox::InteratomicVarianceMatrix::optimize_kurtosis	(	core::Size	ngrid,
		core::Real	lb,
		core::Real	ub
	)

Definition at line 122 of file InteratomicVarianceMatrix.cc.

References core::pack::interaction_graph::T(), and protocols::toolbox::tr().

void protocols::toolbox::InteratomicVarianceMatrix::order_parameter	(	core::Real	epsilon,
		ObjexxFCL::FArray1_double &	T
	)

compute order parameter for atom i, defined as number of j atoms whose ivm(i,j)<epsilon^2

Definition at line 90 of file InteratomicVarianceMatrix.cc.

References core::pack::interaction_graph::T(), and protocols::toolbox::tr().

Member Data Documentation

core::Real protocols::toolbox::InteratomicVarianceMatrix::epsilon_

private

Definition at line 65 of file InteratomicVarianceMatrix.hh.

ObjexxFCL::FArray2D_double protocols::toolbox::InteratomicVarianceMatrix::ivm_

private

Definition at line 59 of file InteratomicVarianceMatrix.hh.

Referenced by ivm().

core::Size protocols::toolbox::InteratomicVarianceMatrix::n_atoms_

private

Definition at line 58 of file InteratomicVarianceMatrix.hh.

Referenced by n_atoms().

ObjexxFCL::FArray1D_double protocols::toolbox::InteratomicVarianceMatrix::T_

private

order parameter to given value epsilon

Definition at line 62 of file InteratomicVarianceMatrix.hh.

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

• src/protocols/toolbox/InteratomicVarianceMatrix.hh
• src/protocols/toolbox/InteratomicVarianceMatrix.cc