Rosetta
2019.07
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numeric::Real numeric::kinematic_closure::radians::bondangle | ( | const utility::fixedsizearray1< Real, 3 > & | a, |
const utility::fixedsizearray1< Real, 3 > & | b, | ||
const utility::fixedsizearray1< Real, 3 > & | c | ||
) |
References eucDistance(), and scpn().
Referenced by chainParams(), and chainTORS().
void numeric::kinematic_closure::radians::bridge_objects | ( | const utility::vector1< utility::fixedsizearray1< Real, 3 > > & | atoms, |
const utility::vector1< Real > & | dt, | ||
const utility::vector1< Real > & | da, | ||
const utility::vector1< Real > & | db, | ||
const utility::vector1< int > & | pivots, | ||
const utility::vector1< int > & | order, | ||
utility::vector1< utility::vector1< Real > > & | t_ang, | ||
utility::vector1< utility::vector1< Real > > & | b_ang, | ||
utility::vector1< utility::vector1< Real > > & | b_len, | ||
int & | nsol | ||
) |
Solve the triaxial loop closure problem for a system of atoms.
[in] | atoms | - matrix of cartesian coordinates of N-CA-C atoms indexed as atoms[atom][dimension] |
[in] | dt | - desired torsions for each atom (radians) |
[in] | da | - desired bond angle for each atom (radians) |
[in] | db | - desired bond length for each atom (radians) |
[in] | pivots | - 3 indices (base 1) of atoms to be used as loop closure pivots |
[in] | order | - length 3 vector giving order to solve for the tau parameters (use 1,2,3 if unsure) |
[out] | t_ang | - matrix giving torsion angles for each atom for each solution, indexed as t_ang[solution][atom] (radians) |
[out] | b_ang | - matrix giving bond angles for each atom for each solution, indexed as b_ang[solution][atom] (radians) |
[out] | b_len | - matrix giving bond lengths for each atom for each solution, indexed as b_len[solution][atom] (radians) |
[out] | nsol | - number of solutions found |
References ObjexxFCL::format::A(), erraser_analysis::atoms, C, chainParams(), chainXYZ(), basic::options::OptionKeys::out::path::db, numeric::kinematic_closure::dixon_eig(), basic::options::OptionKeys::frags::j, test.G201_Module_Structure::l1, test.G200_Module_Region::loop, numeric::kinematic_closure::multMatrix(), numeric::kinematic_closure::multTransMatrix(), rotateX(), rotateZ(), torsion(), and triaxialCoefficients().
void numeric::kinematic_closure::radians::chainParams | ( | const int & | n, |
const utility::vector1< utility::fixedsizearray1< Real, 3 > > & | atoms, | ||
Real & | vbond, | ||
Real & | xi, | ||
Real & | eta, | ||
Real & | delta, | ||
utility::fixedsizearray1< Real, 3 > & | R0, | ||
utility::fixedsizearray1< utility::fixedsizearray1< Real, 3 >, 3 > & | Q | ||
) |
References erraser_analysis::atoms, bondangle(), eucDistance(), frame(), and torsion().
Referenced by bridge_objects().
void numeric::kinematic_closure::radians::chainTORS | ( | const int | n, |
const utility::vector1< utility::fixedsizearray1< Real, 3 > > & | atoms, | ||
utility::vector1< Real > & | t_ang, | ||
utility::vector1< Real > & | b_ang, | ||
utility::vector1< Real > & | b_len, | ||
utility::fixedsizearray1< Real, 3 > & | R0, | ||
utility::fixedsizearray1< utility::fixedsizearray1< Real, 3 >, 3 > & | Q | ||
) |
References erraser_analysis::atoms, bondangle(), eucDistance(), frame(), basic::options::OptionKeys::frags::j, and torsion().
void numeric::kinematic_closure::radians::chainXYZ | ( | const int & | n, |
const utility::vector1< numeric::Real > & | b_len, | ||
const utility::vector1< numeric::Real > & | b_ang, | ||
const utility::vector1< numeric::Real > & | t_ang, | ||
const bool | space, | ||
const utility::fixedsizearray1< numeric::Real, 3 > & | R0, | ||
const utility::fixedsizearray1< utility::fixedsizearray1< numeric::Real, 3 >, 3 > & | Q, | ||
utility::vector1< utility::fixedsizearray1< numeric::Real, 3 > > & | atoms | ||
) |
void numeric::kinematic_closure::radians::chainXYZ | ( | const int & | n, |
const utility::vector1< Real > & | b_len1, | ||
const utility::vector1< Real > & | b_ang1, | ||
const utility::vector1< Real > & | t_ang1, | ||
const bool | space, | ||
const utility::fixedsizearray1< Real, 3 > & | R0, | ||
const utility::vector1< utility::fixedsizearray1< Real, 3 > > & | Q, | ||
utility::vector1< utility::fixedsizearray1< Real, 3 > > & | atoms | ||
) |
References erraser_analysis::atoms, basic::options::OptionKeys::frags::j, basic::options::OptionKeys::in::file::s, and test.T850_SubClassing::v.
Referenced by bridge_objects(), and chainXYZ().
void numeric::kinematic_closure::radians::chainXYZ | ( | const int & | n, |
const utility::vector1< Real > & | b_len, | ||
const utility::vector1< Real > & | b_ang, | ||
const utility::vector1< Real > & | t_ang, | ||
utility::vector1< utility::fixedsizearray1< Real, 3 > > & | atoms | ||
) |
References erraser_analysis::atoms, and chainXYZ().
void numeric::kinematic_closure::radians::cross | ( | const utility::fixedsizearray1< Real, 3 > & | L, |
const utility::fixedsizearray1< Real, 3 > & | r0, | ||
utility::fixedsizearray1< Real, 3 > & | r | ||
) |
Real numeric::kinematic_closure::radians::eucDistance | ( | const utility::fixedsizearray1< Real, 3 > & | a, |
const utility::fixedsizearray1< Real, 3 > & | b | ||
) |
References ObjexxFCL::pow().
Referenced by bondangle(), chainParams(), and chainTORS().
void numeric::kinematic_closure::radians::frame | ( | const utility::fixedsizearray1< utility::fixedsizearray1< Real, 3 >, 3 > & | R, |
utility::fixedsizearray1< utility::fixedsizearray1< Real, 3 >, 3 > & | U | ||
) |
References cross().
Referenced by chainParams(), and chainTORS().
void numeric::kinematic_closure::radians::rotateX | ( | const utility::vector1< utility::fixedsizearray1< Real, 3 > > & | R, |
const Real & | c, | ||
const Real & | s, | ||
utility::vector1< utility::fixedsizearray1< Real, 3 > > & | Rx | ||
) |
Referenced by bridge_objects().
void numeric::kinematic_closure::radians::rotateY | ( | const utility::vector1< utility::fixedsizearray1< Real, 3 > > & | R, |
const Real & | c, | ||
const Real & | s, | ||
utility::vector1< utility::fixedsizearray1< Real, 3 > > & | Ry | ||
) |
void numeric::kinematic_closure::radians::rotateZ | ( | const utility::vector1< utility::fixedsizearray1< Real, 3 > > & | R, |
const Real & | c, | ||
const Real & | s, | ||
utility::vector1< utility::fixedsizearray1< Real, 3 > > & | Rz | ||
) |
Referenced by bridge_objects().
Real numeric::kinematic_closure::radians::scpn | ( | const utility::fixedsizearray1< Real, 3 > & | a, |
const utility::fixedsizearray1< Real, 3 > & | b, | ||
const utility::fixedsizearray1< Real, 3 > & | c | ||
) |
Referenced by bondangle().
void numeric::kinematic_closure::radians::sincos | ( | const utility::fixedsizearray1< Real, 3 > & | theta, |
const int | flag, | ||
utility::fixedsizearray1< Real, 3 > & | cosine, | ||
utility::fixedsizearray1< Real, 3 > & | sine | ||
) |
References basic::options::OptionKeys::score::fiber_diffraction::a, test.Workshop3test::a1, and basic::options::OptionKeys::mh::match::aa.
Referenced by triaxialCoefficients().
void numeric::kinematic_closure::radians::sincos | ( | const utility::fixedsizearray1< Real, 3 > & | theta, |
const int | flag, | ||
utility::fixedsizearray1< Real, 4 > & | cosine, | ||
utility::fixedsizearray1< Real, 4 > & | sine | ||
) |
void numeric::kinematic_closure::radians::to_degrees | ( | utility::vector1< Real > & | radians | ) |
References numeric::conversions::to_degrees().
void numeric::kinematic_closure::radians::to_radians | ( | utility::vector1< Real > & | degrees | ) |
References numeric::conversions::to_radians().
numeric::Real numeric::kinematic_closure::radians::torsion | ( | const utility::fixedsizearray1< Real, 3 > & | a, |
const utility::fixedsizearray1< Real, 3 > & | b, | ||
const utility::fixedsizearray1< Real, 3 > & | c, | ||
const utility::fixedsizearray1< Real, 3 > & | d | ||
) |
References cross(), demo.D060_Folding::f, numeric::constants::r::pi, ObjexxFCL::pow(), basic::options::OptionKeys::in::file::s, numeric::wrap_2pi(), numeric::crick_equations::y(), and numeric::crick_equations::z().
Referenced by bridge_objects(), chainParams(), and chainTORS().
void numeric::kinematic_closure::radians::triangle | ( | const utility::fixedsizearray1< Real, 3 > & | vbond, |
utility::fixedsizearray1< Real, 3 > & | calpha, | ||
utility::fixedsizearray1< Real, 3 > & | salpha | ||
) |
Referenced by triaxialCoefficients().
void numeric::kinematic_closure::radians::triangle | ( | const utility::fixedsizearray1< Real, 3 > & | vbond, |
utility::fixedsizearray1< Real, 4 > & | calpha, | ||
utility::fixedsizearray1< Real, 4 > & | salpha | ||
) |
void numeric::kinematic_closure::radians::triaxialCoefficients | ( | const utility::fixedsizearray1< Real, 3 > & | vb, |
const utility::fixedsizearray1< Real, 3 > & | xi, | ||
const utility::fixedsizearray1< Real, 3 > & | eta, | ||
const utility::fixedsizearray1< Real, 3 > & | delta, | ||
const utility::fixedsizearray1< Real, 3 > & | theta, | ||
const utility::vector1< int > & | order, | ||
utility::fixedsizearray1< utility::fixedsizearray1< Real, 3 >, 3 > & | A, | ||
utility::fixedsizearray1< utility::fixedsizearray1< Real, 3 >, 3 > & | B, | ||
utility::fixedsizearray1< utility::fixedsizearray1< Real, 3 >, 3 > & | C, | ||
utility::fixedsizearray1< utility::fixedsizearray1< Real, 3 >, 3 > & | D, | ||
utility::fixedsizearray1< Real, 3 > & | cal, | ||
utility::fixedsizearray1< Real, 3 > & | sal, | ||
bool & | feasible_triangle | ||
) |
References ObjexxFCL::format::A(), ObjexxFCL::abs(), basic::options::OptionKeys::score::fiber_diffraction::b, C, basic::options::OptionKeys::frags::j, ObjexxFCL::format::L(), test.T007_TracerIO::M, basic::options::OptionKeys::score::fiber_diffraction::p, sincos(), and triangle().
Referenced by bridge_objects().