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protocols::toolbox::InteratomicVarianceMatrix Class Reference

#include <InteratomicVarianceMatrix.hh>

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...
 

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

References protocols::toolbox::tr().

Member Data Documentation

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: