Tet4HMatchAligner Struct Reference

Inheritance diagram for Tet4HMatchAligner:

Public Member Functions
Size	bondedN (Pose const &lig, Size i)
MatchAlignInfo	align_info (Pose const &lig)
vector1< Stub >	align_rot (MatchAlignInfo const &mi1, MatchAlignInfo const &mi2)
bool	checkalign (Pose const &a, Pose const &b, numeric::xyzVector< Real > &c)
Size	bondedN (Pose const &lig, Size i)
MatchAlignInfo	align_info (Pose const &lig)
vector1< Stub >	align_rot (MatchAlignInfo const &mi1, MatchAlignInfo const &mi2)
bool	checkalign (Pose const &a, Pose const &b, numeric::xyzVector< Real > &c)
Public Member Functions inherited from utility::VirtualBase
	VirtualBase ()=default
	Default constructor. More...
virtual	~VirtualBase ()=default
	The virtual destructor is one of the main reasons for the VirtualBase class. More...
	VirtualBase (VirtualBase const &)=default
	VirtualBase (VirtualBase &&)=default
VirtualBase &	operator= (VirtualBase const &)=default
VirtualBase &	operator= (VirtualBase &&)=default

Member Function Documentation

align_info() [1/2]

MatchAlignInfo Tet4HMatchAligner::align_info ( Pose const &  lig )

inlinevirtual

Implements MatchAligner.

References MatchAlignInfo::axis, MatchAlignInfo::cen, measure_params::cross(), numeric::xyzVector< T >::distance(), numeric::xyzVector< T >::dot(), basic::options::OptionKeys::mh::filter::lig, kmeans_adaptive_kernel_density_bb_dependent_rotlib::m, basic::options::OptionKeys::willmatch::max_dis_all, basic::options::OptionKeys::willmatch::max_dis_any, numeric::xyzVector< T >::normalized(), basic::options::option, MatchAlignInfo::ortho, PI, numeric::NumericTraits< T >::pi(), MatchAlignInfo::r1d, and MatchAlignInfo::r2d.

align_info() [2/2]

MatchAlignInfo Tet4HMatchAligner::align_info ( Pose const &  lig )

inlinevirtual

Implements MatchAligner.

References MatchAlignInfo::axis, MatchAlignInfo::cen, measure_params::cross(), numeric::xyzVector< T >::distance(), numeric::xyzVector< T >::dot(), basic::options::OptionKeys::mh::filter::lig, kmeans_adaptive_kernel_density_bb_dependent_rotlib::m, basic::options::OptionKeys::willmatch::max_dis_all, basic::options::OptionKeys::willmatch::max_dis_any, numeric::xyzVector< T >::normalized(), basic::options::option, MatchAlignInfo::ortho, PI, numeric::NumericTraits< T >::pi(), MatchAlignInfo::r1d, and MatchAlignInfo::r2d.

align_rot() [1/2]

vector1<Stub> Tet4HMatchAligner::align_rot ( MatchAlignInfo const &  mi1, MatchAlignInfo const &  mi2  )

inlinevirtual

Implements MatchAligner.

References MatchAlignInfo::axis, MatchAlignInfo::cen, numeric::xyzVector< T >::cross(), numeric::xyzVector< T >::dot(), numeric::xyzVector< T >::length(), max(), min(), numeric::xyzVector< T >::normalized(), MatchAlignInfo::ortho, PI, numeric::rotation_matrix_degrees(), MatchAlignInfo::sqp, and vancomycin::trans2.

align_rot() [2/2]

vector1<Stub> Tet4HMatchAligner::align_rot ( MatchAlignInfo const &  mi1, MatchAlignInfo const &  mi2  )

inlinevirtual

Implements MatchAligner.

References MatchAlignInfo::axis, MatchAlignInfo::cen, numeric::xyzVector< T >::cross(), numeric::xyzVector< T >::dot(), numeric::xyzVector< T >::length(), max(), min(), numeric::xyzVector< T >::normalized(), MatchAlignInfo::ortho, PI, numeric::rotation_matrix_degrees(), MatchAlignInfo::sqp, and vancomycin::trans2.

bondedN() [1/2]

Size Tet4HMatchAligner::bondedN ( Pose const &  lig, Size  i  )

inline

References build_jacobian::distance, create_a3b_hbs::i, basic::options::OptionKeys::mh::filter::lig, and kmeans_adaptive_kernel_density_bb_dependent_rotlib::m.

bondedN() [2/2]

Size Tet4HMatchAligner::bondedN ( Pose const &  lig, Size  i  )

inline

References build_jacobian::distance, create_a3b_hbs::i, basic::options::OptionKeys::mh::filter::lig, and kmeans_adaptive_kernel_density_bb_dependent_rotlib::m.

checkalign() [1/2]

bool Tet4HMatchAligner::checkalign ( Pose const &  a, Pose const &  b, numeric::xyzVector< Real > &  c  )

inlinevirtual

Implements MatchAligner.

References a, angle_degrees(), compute_difference::b, kmeans_adaptive_kernel_density_bb_dependent_rotlib::c, numeric::dihedral_degrees(), and basic::options::TR.

checkalign() [2/2]

bool Tet4HMatchAligner::checkalign ( Pose const &  a, Pose const &  b, numeric::xyzVector< Real > &  c  )

inlinevirtual

Implements MatchAligner.

References a, angle_degrees(), compute_difference::b, kmeans_adaptive_kernel_density_bb_dependent_rotlib::c, numeric::dihedral_degrees(), and basic::options::TR.

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The documentation for this struct was generated from the following files:

• src/apps/pilot/will/old/crossmatch.cc
• src/apps/pilot/will/old/crossmatch_d2.cc