rms.hh File Reference

RMS stuff imported from rosetta++. More...

#include <numeric/types.hh>
#include <numeric/xyzVector.hh>
#include <numeric/xyzMatrix.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <ObjexxFCL/FArray1A.hh>
#include <ObjexxFCL/FArray2A.hh>
#include <utility/vector1.hh>

Namespaces
	numeric
	Unit headers.
	numeric::model_quality

Functions
numeric::Real	numeric::model_quality::calc_rms (utility::vector1< xyzVector< Real > > p1_coords, utility::vector1< xyzVector< Real > > p2_coords)
numeric::Real	numeric::model_quality::rms_wrapper (int natoms, ObjexxFCL::FArray2D< numeric::Real > p1a, ObjexxFCL::FArray2D< numeric::Real > p2a)
numeric::Real	numeric::model_quality::rms_wrapper_slow_and_correct (int natoms, ObjexxFCL::FArray2D< numeric::Real > p1a, ObjexxFCL::FArray2D< numeric::Real > p2a)
void	numeric::model_quality::BlankMatrixMult (ObjexxFCL::FArray2A< numeric::Real > A, int n, int np, int transposeA, ObjexxFCL::FArray2A< numeric::Real > B, int m, int transposeB, ObjexxFCL::FArray2A< numeric::Real > AxB_out)
void	numeric::model_quality::MatrixMult (ObjexxFCL::FArray2A< numeric::Real > A, int n, int np, int transposeA, ObjexxFCL::FArray2A< numeric::Real > B, int m, int transposeB, ObjexxFCL::FArray2A< numeric::Real > AxB_out)
void	numeric::model_quality::fixEigenvector (ObjexxFCL::FArray2A< numeric::Real > m_v)
void	numeric::model_quality::calc_rms_fast (float &rms_out, ObjexxFCL::FArray2A< numeric::Real > xx, ObjexxFCL::FArray2A< numeric::Real > yy, ObjexxFCL::FArray1A< numeric::Real > ww, int npoints, numeric::Real ctx)
void	numeric::model_quality::findUU (utility::vector1< numeric::xyzVector< numeric::Real > > &XX, utility::vector1< numeric::xyzVector< numeric::Real > > &YY, utility::vector1< numeric::Real > const &WW, int Npoints, numeric::xyzMatrix< numeric::Real > &UU, numeric::Real &sigma3)
	This is a helper function for using the above implementation of findUU. There is some cost to the conversion but everything else is probably slower and also you don't have to use FArrays everywhere. More...
void	numeric::model_quality::findUU (ObjexxFCL::FArray2< numeric::Real > &XX, ObjexxFCL::FArray2< numeric::Real > &YY, ObjexxFCL::FArray1< numeric::Real > const &WW, int Npoints, ObjexxFCL::FArray2< numeric::Real > &UU, numeric::Real &sigma3)
double	numeric::model_quality::det3 (ObjexxFCL::FArray2A< double > m)
	determinant of a 3x3 matrix More...
void	numeric::model_quality::rmsfitca2 (int npoints, ObjexxFCL::FArray2A< double > xx, ObjexxFCL::FArray2A< double > yy, ObjexxFCL::FArray1A< double > ww, int natsel, double &esq)
	computes the rms between two weighted point vectors. More...
void	numeric::model_quality::rmsfitca3 (int npoints, ObjexxFCL::FArray2A< double > xx0, ObjexxFCL::FArray2A< double > xx, ObjexxFCL::FArray2A< double > yy0, ObjexxFCL::FArray2A< double > yy, double &esq)
void	numeric::model_quality::rsym_eigenval (ObjexxFCL::FArray2A< double > m, ObjexxFCL::FArray1A< double > ev)
	computes the eigen values of a real symmetric 3x3 matrix More...
void	numeric::model_quality::rsym_rotation (ObjexxFCL::FArray2A< double > mm, ObjexxFCL::FArray2A< double > m, ObjexxFCL::FArray1A< double > ev, ObjexxFCL::FArray2A< double > rot)
	finds a (proper) rotation matrix that minimizes the rms. More...
void	numeric::model_quality::rsym_evector (ObjexxFCL::FArray2A< double > m, ObjexxFCL::FArray1A< double > ev, ObjexxFCL::FArray2A< double > mvec)
	Author: charlie strauss (cems) 2001 given original matrix plus its eigen values compute the eigen vectors. USAGE notice: for computing min rms rotations be sure to call this with the lowest eigen value in Ev(3). More...

Detailed Description

RMS stuff imported from rosetta++.

Author

James Thompson

Date

Wed Aug 22 12:10:37 2007