model_quality¶
Bindings for numeric::model_quality namespace
- pyrosetta.rosetta.numeric.model_quality.BlankMatrixMult(A: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t, n: int, np: int, transposeA: int, B: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t, m: int, transposeB: int, AxB_out: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t) None ¶
C++: numeric::model_quality::BlankMatrixMult(class ObjexxFCL::FArray2A<double>, int, int, int, class ObjexxFCL::FArray2A<double>, int, int, class ObjexxFCL::FArray2A<double>) –> void
- pyrosetta.rosetta.numeric.model_quality.MatrixMult(A: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t, n: int, np: int, transposeA: int, B: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t, m: int, transposeB: int, AxB_out: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t) None ¶
C++: numeric::model_quality::MatrixMult(class ObjexxFCL::FArray2A<double>, int, int, int, class ObjexxFCL::FArray2A<double>, int, int, class ObjexxFCL::FArray2A<double>) –> void
- class pyrosetta.rosetta.numeric.model_quality.RmsData¶
Bases:
SingletonBase_numeric_model_quality_RmsData_t
RmsData is a class intended to replace the global rms_obj namespace from rosetta++. Initial implementation is with a singleton design pattern to mimic a global namespace from rosetta++.
- add_rms(self: pyrosetta.rosetta.numeric.model_quality.RmsData, i: int, xp: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t, xe: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t) None ¶
computes a 3x3 matrix of cross moments between the x,y,z components of the two input vectors.
the output is the running sum of these matricies
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C++: numeric::model_quality::RmsData::add_rms(int, class ObjexxFCL::FArray2A<double>, class ObjexxFCL::FArray2A<double>) –> void
- clear_rms(self: pyrosetta.rosetta.numeric.model_quality.RmsData) None ¶
clear the data in this RmsData
C++: numeric::model_quality::RmsData::clear_rms() –> void
- count(self: pyrosetta.rosetta.numeric.model_quality.RmsData) int ¶
returns the number of points in this RmsData
C++: numeric::model_quality::RmsData::count() –> int
- static get_instance() numeric::model_quality::RmsData ¶
C++: utility::SingletonBase<numeric::model_quality::RmsData>::get_instance() –> class numeric::model_quality::RmsData *
- xm(self: pyrosetta.rosetta.numeric.model_quality.RmsData) pyrosetta.rosetta.ObjexxFCL.FArray2D_double_t ¶
C++: numeric::model_quality::RmsData::xm() –> class ObjexxFCL::FArray2D<double>
- xre(self: pyrosetta.rosetta.numeric.model_quality.RmsData) float ¶
C++: numeric::model_quality::RmsData::xre() –> double
- xrp(self: pyrosetta.rosetta.numeric.model_quality.RmsData) float ¶
C++: numeric::model_quality::RmsData::xrp() –> double
- xse(self: pyrosetta.rosetta.numeric.model_quality.RmsData) pyrosetta.rosetta.ObjexxFCL.FArray1D_double_t ¶
C++: numeric::model_quality::RmsData::xse() –> class ObjexxFCL::FArray1D<double>
- xsp(self: pyrosetta.rosetta.numeric.model_quality.RmsData) pyrosetta.rosetta.ObjexxFCL.FArray1D_double_t ¶
C++: numeric::model_quality::RmsData::xsp() –> class ObjexxFCL::FArray1D<double>
- pyrosetta.rosetta.numeric.model_quality.calc_rms(p1_coords: pyrosetta.rosetta.utility.vector1_numeric_xyzVector_double_t, p2_coords: pyrosetta.rosetta.utility.vector1_numeric_xyzVector_double_t) float ¶
C++: numeric::model_quality::calc_rms(class utility::vector1<class numeric::xyzVector<double>, class std::allocator<class numeric::xyzVector<double> > >, class utility::vector1<class numeric::xyzVector<double>, class std::allocator<class numeric::xyzVector<double> > >) –> double
- pyrosetta.rosetta.numeric.model_quality.calculate_dihedral_distance(dih1: float, dih2: float) float ¶
Calculate the dihedral angle distance from directional statistics.
Metric described in:
North B, Lehmann A, Dunbrack RL. A new clustering of antibody CDR loop conformations. J Mol Biol 2011; 406:228-256.
C++: numeric::model_quality::calculate_dihedral_distance(double, double) –> double
- pyrosetta.rosetta.numeric.model_quality.det3(m: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t) float ¶
determinant of a 3x3 matrix
cute factoid: det of a 3x3 is the dot product of one row with the cross product of the other two. This explains why a right hand coordinate system has a positive determinant. cute huh?
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charlie strauss 2001
C++: numeric::model_quality::det3(class ObjexxFCL::FArray2A<double>) –> double
- pyrosetta.rosetta.numeric.model_quality.erfcc(x: float) float ¶
C++: numeric::model_quality::erfcc(double) –> double
- pyrosetta.rosetta.numeric.model_quality.findUU(*args, **kwargs)¶
Overloaded function.
findUU(XX: pyrosetta.rosetta.utility.vector1_numeric_xyzVector_double_t, YY: pyrosetta.rosetta.utility.vector1_numeric_xyzVector_double_t, WW: pyrosetta.rosetta.utility.vector1_double, Npoints: int, UU: pyrosetta.rosetta.numeric.xyzMatrix_double_t, sigma3: float) -> None
C++: numeric::model_quality::findUU(class utility::vector1<class numeric::xyzVector<double>, class std::allocator<class numeric::xyzVector<double> > > &, class utility::vector1<class numeric::xyzVector<double>, class std::allocator<class numeric::xyzVector<double> > > &, const class utility::vector1<double, class std::allocator<double> > &, int, class numeric::xyzMatrix<double> &, double &) –> void
findUU(XX: pyrosetta.rosetta.ObjexxFCL.FArray2_double_t, YY: pyrosetta.rosetta.ObjexxFCL.FArray2_double_t, WW: pyrosetta.rosetta.ObjexxFCL.FArray1_double_t, Npoints: int, UU: pyrosetta.rosetta.ObjexxFCL.FArray2_double_t, sigma3: float) -> None
C++: numeric::model_quality::findUU(class ObjexxFCL::FArray2<double> &, class ObjexxFCL::FArray2<double> &, const class ObjexxFCL::FArray1<double> &, int, class ObjexxFCL::FArray2<double> &, double &) –> void
- pyrosetta.rosetta.numeric.model_quality.fixEigenvector(m_v: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t) None ¶
C++: numeric::model_quality::fixEigenvector(class ObjexxFCL::FArray2A<double>) –> void
- pyrosetta.rosetta.numeric.model_quality.rms_fit(npoints: int, xx: pyrosetta.rosetta.ObjexxFCL.FArray2D_double_t, yy: pyrosetta.rosetta.ObjexxFCL.FArray2D_double_t, ww: pyrosetta.rosetta.ObjexxFCL.FArray1D_double_t, natsel: int, esq: float) None ¶
C++: numeric::model_quality::rms_fit(int, class ObjexxFCL::FArray2D<double>, class ObjexxFCL::FArray2D<double> &, class ObjexxFCL::FArray1D<double>, int, double &) –> void
- pyrosetta.rosetta.numeric.model_quality.rms_wrapper(natoms: int, p1a: pyrosetta.rosetta.ObjexxFCL.FArray2D_double_t, p2a: pyrosetta.rosetta.ObjexxFCL.FArray2D_double_t) float ¶
C++: numeric::model_quality::rms_wrapper(int, class ObjexxFCL::FArray2D<double>, class ObjexxFCL::FArray2D<double>) –> double
- pyrosetta.rosetta.numeric.model_quality.rms_wrapper_slow_and_correct(natoms: int, p1a: pyrosetta.rosetta.ObjexxFCL.FArray2D_double_t, p2a: pyrosetta.rosetta.ObjexxFCL.FArray2D_double_t) float ¶
C++: numeric::model_quality::rms_wrapper_slow_and_correct(int, class ObjexxFCL::FArray2D<double>, class ObjexxFCL::FArray2D<double>) –> double
- pyrosetta.rosetta.numeric.model_quality.rmsfitca3(npoints: int, xx0: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t, xx: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t, yy0: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t, yy: pyrosetta.rosetta.ObjexxFCL.FArray2A_double_t, esq: float) None ¶
This function gets its alignment info via a namespace! Alignment (rotation matrix) and rms(esq) are computed on the basis of residues previously designated by calls to add_rms(). However, the rotation is applied to all Npoints of XX0,yy0 with the results returned in xx,yy.
most of this is double for good reasons. first there are some large differences of small numbers. second the rsymm_eignen() function can internally have numbers larger than the largest double number. (you could do some fancy foot work to rescale m_moment if you really had a problem with this.)
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NOTE: det is a double precision real NOTE: (xx,yy) can be same arrays as (xx_0,yy_0) if desired
C++: numeric::model_quality::rmsfitca3(int, class ObjexxFCL::FArray2A<double>, class ObjexxFCL::FArray2A<double>, class ObjexxFCL::FArray2A<double>, class ObjexxFCL::FArray2A<double>, double &) –> void