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Rosetta
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RMS functions imported from rosetta++. More...
#include <numeric/types.hh>#include <numeric/xyzVector.fwd.hh>#include <numeric/xyzMatrix.fwd.hh>#include <ObjexxFCL/FArray1D.fwd.hh>#include <ObjexxFCL/FArray2D.fwd.hh>#include <ObjexxFCL/FArray1A.fwd.hh>#include <ObjexxFCL/FArray2A.fwd.hh>#include <utility/vector1.hh>#include <ObjexxFCL/FArray1.fwd.hh>#include <ObjexxFCL/FArray2.fwd.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, FArray2D< numeric::Real > p1a, FArray2D< numeric::Real > p2a) |
| numeric::Real | numeric::model_quality::rms_wrapper_slow_and_correct (int natoms, FArray2D< numeric::Real > p1a, FArray2D< numeric::Real > p2a) |
| 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::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. More... | |
| 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 (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. More... | |
| double | numeric::model_quality::det3 (ObjexxFCL::FArray2A< double > m) |
| determinant of a 3x3 matrix More... | |
| bool | numeric::model_quality::rmsfitca2 (int npoints, ObjexxFCL::FArray2A< double > xx, ObjexxFCL::FArray2A< double > yy, ObjexxFCL::FArray1A< double > ww, int natsel, double &esq, double const &offset_val=1.0e-7, bool const realign=false) |
| computes the rms between two weighted point vectors. More... | |
| void | numeric::model_quality::rms_fit (int npoints, ObjexxFCL::FArray2D< double > xx, ObjexxFCL::FArray2D< double > &yy, ObjexxFCL::FArray1D< double > ww, int natsel, double &esq) |
| 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... | |
RMS functions imported from rosetta++.
RMS stuff imported from rosetta++.
1.9.1