#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_

Constructor & Destructor Documentation

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

inline

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

inline

Member Function Documentation

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

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

inline

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

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

inline

References n_atoms_.

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

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

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

private

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

private

Referenced by ivm().

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

private

Referenced by n_atoms().

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

private

order parameter to given value epsilon

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