Rosetta 3.3
Namespaces | Functions
src/numeric/model_quality/rms.cc File Reference
#include <numeric/xyzVector.hh>
#include <numeric/xyz.functions.hh>
#include <numeric/numeric.functions.hh>
#include <numeric/model_quality/rms.hh>
#include <numeric/model_quality/maxsub.hh>
#include <numeric/types.hh>
#include <utility/vector1.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <complex>

Namespaces

namespace  numeric
 

A 1D histogram based upon a map structure.


namespace  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, FArray2D< numeric::Real > p1a, FArray2D< numeric::Real > p2a)
void numeric::model_quality::calc_rms_fast (float &rms_out, FArray2A< numeric::Real > xx, FArray2A< numeric::Real > yy, FArray1A< numeric::Real > ww, int npoints, numeric::Real ctx)
 companion function for findUU ( it is optional ) computes the minimum RMS deviation beteen XX and YY as though it rotated the arrays, without actually rotating them.
void numeric::model_quality::findUU (FArray2< numeric::Real > &XX, FArray2< numeric::Real > &YY, FArray1< numeric::Real > const &WW, int Npoints, FArray2< numeric::Real > &UU, numeric::Real &sigma3)
 intended to rotate one protein xyz array onto another one such that the point-by-point rms is minimized.
void numeric::model_quality::BlankMatrixMult (FArray2A< numeric::Real > A, int n, int np, int transposeA, FArray2A< numeric::Real > B, int m, int transposeB, FArray2A< numeric::Real > AxB_out)
void numeric::model_quality::MatrixMult (FArray2A< numeric::Real > A, int n, int np, int transposeA, FArray2A< numeric::Real > B, int m, int transposeB, FArray2A< numeric::Real > AxB_out)
void numeric::model_quality::fixEigenvector (FArray2A< numeric::Real > m_v)
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.
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)
double numeric::model_quality::det3 (ObjexxFCL::FArray2A< double > m)
 determinant of a 3x3 matrix
void numeric::model_quality::rsym_eigenval (ObjexxFCL::FArray2A< double > m, ObjexxFCL::FArray1A< double > ev)
 computes the eigen values of a real symmetric 3x3 matrix
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.
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).
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