MatchSet Struct Reference

Public Member Functions
	MatchSet ()
	MatchSet (vector1< Pose > &poses, MatchAlignerOP imop, Pose &native_in, utility::vector1< Size > allowed_res=utility::vector1< Size >())
void	init (vector1< Pose > &poses, MatchAlignerOP imop, Pose &native_in, utility::vector1< Size > allowed_res)
void	write_to_file (string fname)
void	init_clash_check (Real neighbor_cutoff)
bool	clash_check (Vec const &pp) const
bool	clash_check (Stub const &stub) const
bool	clash_check (Vec const &pp, Stub const &stub) const
bool	clash_check_inv (Vec const &pp, Stub const &stub) const
bool	clash_check (vector1< Vec > const &pps) const
bool	clash_check (Pose const &pose) const
bool	clash_check (Pose const &pose, Stub const &stub) const
bool	c2_clash_check (Stub const &hdstub, MatchSet const &ms2, Pose const &pose, Stub const &c2stub, vector1< Vec > const &extra=vector1< Vec >()) const
bool	clash_check_naive (Pose &pose) const
Real	sqr (Real const &r) const
Real	sigmoidish_neighbor (Real const &sqdist) const
Real	iface_check (Pose const &pose, vector1< Size > const &include_other) const
Real	c2_iface_check (Pose const &pose, Stub const &stub, vector1< Size > const &include) const
Size	c2_linker_check_dist (Pose const &outpose, MatchSet const &b, core::kinematics::Stub const &s)
Vec	com (Pose const &pose) const
bool	get_contacting_stub (Pose const &outpose, Vec &trans, Stub &s, Stub const &hdstub, MatchSet const &b, vector1< Vec > const &his_atoms, Real const &LINK_CST, Real step=16.0)
void	selfcross_c2 (Size idx1, Size itrans)
void	cross_homodimer (Size idx1, Size itrans)
void	cross (MatchSet &b, Size idx1, Size idx2, Size itrans, Filter &filter)
	MatchSet ()
	MatchSet (vector1< Pose > &poses, MatchAlignerOP imop, Pose &native_in, utility::vector1< Size > allowed_res=utility::vector1< Size >())
void	init (vector1< Pose > &poses, MatchAlignerOP imop, Pose &native_in, utility::vector1< Size > allowed_res)
void	write_to_file (string fname)
void	init_clash_check (Real neighbor_cutoff)
bool	clash_check (Vec const &pp) const
bool	clash_check (Stub const &stub) const
bool	clash_check (Vec const &pp, Stub const &stub) const
bool	clash_check_inv (Vec const &pp, Stub const &stub) const
bool	clash_check (vector1< Vec > const &pps) const
bool	clash_check (Pose const &pose) const
bool	clash_check (Pose const &pose, Stub const &stub) const
bool	c2_clash_check (Stub const &hdstub, MatchSet const &ms2, Pose const &pose, Stub const &c2stub, vector1< Vec > const &extra=vector1< Vec >()) const
bool	clash_check_naive (Pose &pose) const
Real	sqr (Real const &r) const
Real	sigmoidish_neighbor (Real const &sqdist) const
Real	iface_check (Pose const &pose, vector1< Size > const &include_other) const
Real	c2_iface_check (Pose const &pose, Stub const &stub, vector1< Size > const &include) const
Size	c2_linker_check_dist (Pose const &outpose, MatchSet const &b, core::kinematics::Stub const &s)
Vec	com (Pose const &pose) const
bool	get_contacting_stub (Pose const &outpose, Vec &trans, Stub &s, Stub const &hdstub, MatchSet const &b, vector1< Vec > const &his_atoms, Real const &LINK_CST, Real step=16.0)
void	selfcross_c2 (Size idx1, Size itrans)
void	cross_homodimer (Size idx1, Size itrans)
void	cross (MatchSet &b, Size idx1, Size idx2, Size itrans, Filter &filter)

Public Attributes
MatchBase	base
Pose	native
vector1< MatchLig >	ligs
MatchAlignerOP	mop
utility::vector1< Vec >	points_
ObjexxFCL::FArray3D< vector1< Vec > >	cubes_
Vec	bbl_
numeric::xyzTriple< platform::Size >	cube_dim_
Real	side_inv_
Real	neighbor_cutoff_sq_
vector1< MatchAlignInfo >	xforms_seen_
vector1< Size >	iface_candidates

Constructor & Destructor Documentation

MatchSet() [1/4]

MatchSet::MatchSet ( )

inline

MatchSet() [2/4]

MatchSet::MatchSet ( vector1< Pose > &  poses, MatchAlignerOP  imop, Pose &  native_in, utility::vector1< Size >  allowed_res = utility::vector1<Size>()  )

inline

References basic::init(), and basic::options::OptionKeys::mp::assembly::poses.

MatchSet() [3/4]

MatchSet::MatchSet ( )

inline

MatchSet() [4/4]

MatchSet::MatchSet ( vector1< Pose > &  poses, MatchAlignerOP  imop, Pose &  native_in, utility::vector1< Size >  allowed_res = utility::vector1<Size>()  )

inline

References basic::init(), and basic::options::OptionKeys::mp::assembly::poses.

Member Function Documentation

c2_clash_check() [1/2]

bool MatchSet::c2_clash_check ( Stub const &  hdstub, MatchSet const &  ms2, Pose const &  pose, Stub const &  c2stub, vector1< Vec > const &  extra = vector1<Vec>()  ) const

inline

References clash_check(), basic::options::OptionKeys::carbohydrates::clash_check::clash_check, extra, create_a3b_hbs::i, create_a3b_hbs::j, beta_nonlocal::pose, rot, and trans.

c2_clash_check() [2/2]

bool MatchSet::c2_clash_check ( Stub const &  hdstub, MatchSet const &  ms2, Pose const &  pose, Stub const &  c2stub, vector1< Vec > const &  extra = vector1<Vec>()  ) const

inline

References clash_check(), basic::options::OptionKeys::carbohydrates::clash_check::clash_check, extra, create_a3b_hbs::i, create_a3b_hbs::j, beta_nonlocal::pose, rot, and trans.

c2_iface_check() [1/2]

Real MatchSet::c2_iface_check ( Pose const &  pose, Stub const &  stub, vector1< Size > const &  include  ) const

inline

References create_a3b_hbs::i, create_a3b_hbs::j, beta_nonlocal::pose, sigmoidish_neighbor(), and stub().

c2_iface_check() [2/2]

Real MatchSet::c2_iface_check ( Pose const &  pose, Stub const &  stub, vector1< Size > const &  include  ) const

inline

References create_a3b_hbs::i, create_a3b_hbs::j, beta_nonlocal::pose, sigmoidish_neighbor(), and stub().

c2_linker_check_dist() [1/2]

Size MatchSet::c2_linker_check_dist ( Pose const &  outpose, MatchSet const &  b, core::kinematics::Stub const &  s  )

inline

References compute_difference::b, numeric::xyzVector< T >::distance_squared(), numeric::min(), and docking::s.

c2_linker_check_dist() [2/2]

Size MatchSet::c2_linker_check_dist ( Pose const &  outpose, MatchSet const &  b, core::kinematics::Stub const &  s  )

inline

References compute_difference::b, numeric::xyzVector< T >::distance_squared(), numeric::min(), and docking::s.

clash_check() [1/12]

bool MatchSet::clash_check ( Pose const &  pose ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check, create_a3b_hbs::i, create_a3b_hbs::j, and beta_nonlocal::pose.

clash_check() [2/12]

bool MatchSet::clash_check ( Pose const &  pose ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check, create_a3b_hbs::i, create_a3b_hbs::j, and beta_nonlocal::pose.

clash_check() [3/12]

bool MatchSet::clash_check ( Pose const &  pose, Stub const &  stub  ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check, create_a3b_hbs::i, create_a3b_hbs::j, beta_nonlocal::pose, and stub().

clash_check() [4/12]

bool MatchSet::clash_check ( Pose const &  pose, Stub const &  stub  ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check, create_a3b_hbs::i, create_a3b_hbs::j, beta_nonlocal::pose, and stub().

clash_check() [5/12]

bool MatchSet::clash_check ( Stub const &  stub ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check, create_a3b_hbs::i, and stub().

clash_check() [6/12]

bool MatchSet::clash_check ( Stub const &  stub ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check, create_a3b_hbs::i, and stub().

clash_check() [7/12]

bool MatchSet::clash_check ( Vec const &  pp ) const

inline

References begin, numeric::distance_squared(), end, ObjexxFCL::FArray3D< T >::index(), create_a3b_hbs::j, max(), min(), subloop_histogram::size, numeric::xyzTriple< T >::x(), numeric::xyzVector< T >::x(), numeric::xyzTriple< T >::y(), numeric::xyzVector< T >::y(), numeric::xyzTriple< T >::z(), and numeric::xyzVector< T >::z().

Referenced by c2_clash_check().

clash_check() [8/12]

bool MatchSet::clash_check ( Vec const &  pp ) const

inline

References begin, numeric::distance_squared(), end, ObjexxFCL::FArray3D< T >::index(), create_a3b_hbs::j, max(), min(), subloop_histogram::size, numeric::xyzTriple< T >::x(), numeric::xyzVector< T >::x(), numeric::xyzTriple< T >::y(), numeric::xyzVector< T >::y(), numeric::xyzTriple< T >::z(), and numeric::xyzVector< T >::z().

clash_check() [9/12]

bool MatchSet::clash_check ( Vec const &  pp, Stub const &  stub  ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check, and stub().

clash_check() [10/12]

bool MatchSet::clash_check ( Vec const &  pp, Stub const &  stub  ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check, and stub().

clash_check() [11/12]

bool MatchSet::clash_check ( vector1< Vec > const &  pps ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check.

clash_check() [12/12]

bool MatchSet::clash_check ( vector1< Vec > const &  pps ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check.

clash_check_inv() [1/2]

bool MatchSet::clash_check_inv ( Vec const &  pp, Stub const &  stub  ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check, and stub().

clash_check_inv() [2/2]

bool MatchSet::clash_check_inv ( Vec const &  pp, Stub const &  stub  ) const

inline

References basic::options::OptionKeys::carbohydrates::clash_check::clash_check, and stub().

clash_check_naive() [1/2]

bool MatchSet::clash_check_naive ( Pose &  pose ) const

inline

References test.T005_Bindings::base, numeric::distance_squared(), create_a3b_hbs::i, create_a3b_hbs::j, and beta_nonlocal::pose.

clash_check_naive() [2/2]

bool MatchSet::clash_check_naive ( Pose &  pose ) const

inline

References test.T005_Bindings::base, numeric::distance_squared(), create_a3b_hbs::i, create_a3b_hbs::j, and beta_nonlocal::pose.

com() [1/2]

Vec MatchSet::com ( Pose const &  pose ) const

inline

References create_a3b_hbs::i, and beta_nonlocal::pose.

com() [2/2]

Vec MatchSet::com ( Pose const &  pose ) const

inline

References create_a3b_hbs::i, and beta_nonlocal::pose.

cross() [1/2]

void MatchSet::cross ( MatchSet &  b, Size  idx1, Size  idx2, Size  itrans, Filter &  filter  )

inline

References basic::options::OptionKeys::smhybrid::add_cavities, kmeans_adaptive_kernel_density_bb_dependent_rotlib::ang, compute_difference::b, test.T005_Bindings::base, basic::options::OptionKeys::willmatch::c2_linker_dist, basic::options::OptionKeys::willmatch::c2_symm_increment, basic::options::OptionKeys::carbohydrates::clash_check::clash_check, numeric::xyzVector< T >::cross(), design(), numeric::xyzVector< T >::distance_squared(), numeric::xyzVector< T >::dot(), ObjexxFCL::format::F(), filter, PREcst::fname, create_a3b_hbs::i, test.T110_numeric::I, basic::options::OptionKeys::willmatch::interface_size, create_a3b_hbs::j, extract_by_sidechain_sasa_score::l, minimize(), basic::options::OptionKeys::stepwise::move, myoptH(), surface_app::native, basic::options::OptionKeys::out::file::o, basic::options::option, erraser_single_res_analysis::out, output_packstat_pdb(), basic::options::OptionKeys::motifs::r1, basic::options::OptionKeys::motifs::r2, numeric::conversions::radians(), randvec(), repack(), rot_pose(), numeric::rotation_axis(), numeric::rotation_matrix(), numeric::rotation_matrix_degrees(), test.T200_Scoring::rsd1, test.T200_Scoring::rsd2, docking::s, basic::options::OptionKeys::AnchoredDesign::filters::sasa, spectral_cluster_kmeans_adaptive_kernel_density_bb_dependent_rotlib::scale, basic::options::OptionKeys::out::sf, sfd, basic::options::OptionKeys::out::file::silent, ObjexxFCL::string_of(), basic::options::OptionKeys::willmatch::symmetry_c2_dock, predPRE::t, basic::options::TR, trans, trans_pose(), numeric::random::uniform(), utility_exit_with_message, kmeans_adaptive_kernel_density_bb_dependent_rotlib::v, numeric::xyzVector< T >::x(), numeric::xyzVector< T >::y(), and numeric::xyzVector< T >::z().

Referenced by main().

cross() [2/2]

void MatchSet::cross ( MatchSet &  b, Size  idx1, Size  idx2, Size  itrans, Filter &  filter  )

inline

References basic::options::OptionKeys::smhybrid::add_cavities, kmeans_adaptive_kernel_density_bb_dependent_rotlib::ang, compute_difference::b, test.T005_Bindings::base, basic::options::OptionKeys::willmatch::c2_linker_dist, basic::options::OptionKeys::willmatch::c2_symm_increment, basic::options::OptionKeys::carbohydrates::clash_check::clash_check, numeric::xyzVector< T >::cross(), design(), numeric::xyzVector< T >::distance_squared(), numeric::xyzVector< T >::dot(), ObjexxFCL::format::F(), filter, PREcst::fname, create_a3b_hbs::i, test.T110_numeric::I, basic::options::OptionKeys::willmatch::interface_size, create_a3b_hbs::j, extract_by_sidechain_sasa_score::l, minimize(), basic::options::OptionKeys::stepwise::move, myoptH(), surface_app::native, basic::options::OptionKeys::out::file::o, basic::options::option, erraser_single_res_analysis::out, output_packstat_pdb(), basic::options::OptionKeys::motifs::r1, basic::options::OptionKeys::motifs::r2, numeric::conversions::radians(), randvec(), repack(), rot_pose(), numeric::rotation_axis(), numeric::rotation_matrix(), numeric::rotation_matrix_degrees(), test.T200_Scoring::rsd1, test.T200_Scoring::rsd2, docking::s, basic::options::OptionKeys::AnchoredDesign::filters::sasa, spectral_cluster_kmeans_adaptive_kernel_density_bb_dependent_rotlib::scale, basic::options::OptionKeys::out::sf, sfd, basic::options::OptionKeys::out::file::silent, ObjexxFCL::string_of(), basic::options::OptionKeys::willmatch::symmetry_c2_dock, predPRE::t, basic::options::TR, trans, trans_pose(), numeric::random::uniform(), utility_exit_with_message, kmeans_adaptive_kernel_density_bb_dependent_rotlib::v, numeric::xyzVector< T >::x(), numeric::xyzVector< T >::y(), and numeric::xyzVector< T >::z().

cross_homodimer() [1/2]

void MatchSet::cross_homodimer ( Size  idx1, Size  itrans  )

inline

References basic::options::OptionKeys::smhybrid::add_cavities, test.T005_Bindings::base, basic::options::OptionKeys::carbohydrates::clash_check::clash_check, design_homodimer(), numeric::xyzVector< T >::distance_squared(), ObjexxFCL::format::F(), PREcst::fname, create_a3b_hbs::i, test.T110_numeric::I, create_a3b_hbs::j, extract_by_sidechain_sasa_score::l, basic::options::OptionKeys::stepwise::move, myoptH(), surface_app::native, basic::options::OptionKeys::out::file::o, basic::options::option, erraser_single_res_analysis::out, output_packstat_pdb(), basic::options::OptionKeys::motifs::r1, basic::options::OptionKeys::motifs::r2, rot_pose(), test.T200_Scoring::rsd1, test.T200_Scoring::rsd2, sd(), basic::options::OptionKeys::out::sf, sfd, basic::options::OptionKeys::out::file::silent, ObjexxFCL::string_of(), basic::options::TR, trans_pose(), utility_exit_with_message, kmeans_adaptive_kernel_density_bb_dependent_rotlib::v, numeric::xyzVector< T >::x(), numeric::xyzVector< T >::y(), and numeric::xyzVector< T >::z().

Referenced by main().

cross_homodimer() [2/2]

void MatchSet::cross_homodimer ( Size  idx1, Size  itrans  )

inline

References basic::options::OptionKeys::smhybrid::add_cavities, test.T005_Bindings::base, basic::options::OptionKeys::carbohydrates::clash_check::clash_check, design_homodimer(), numeric::xyzVector< T >::distance_squared(), ObjexxFCL::format::F(), PREcst::fname, create_a3b_hbs::i, test.T110_numeric::I, create_a3b_hbs::j, extract_by_sidechain_sasa_score::l, basic::options::OptionKeys::stepwise::move, myoptH(), surface_app::native, basic::options::OptionKeys::out::file::o, basic::options::option, erraser_single_res_analysis::out, output_packstat_pdb(), basic::options::OptionKeys::motifs::r1, basic::options::OptionKeys::motifs::r2, rot_pose(), test.T200_Scoring::rsd1, test.T200_Scoring::rsd2, sd(), basic::options::OptionKeys::out::sf, sfd, basic::options::OptionKeys::out::file::silent, ObjexxFCL::string_of(), basic::options::TR, trans_pose(), utility_exit_with_message, kmeans_adaptive_kernel_density_bb_dependent_rotlib::v, numeric::xyzVector< T >::x(), numeric::xyzVector< T >::y(), and numeric::xyzVector< T >::z().

get_contacting_stub() [1/2]

bool MatchSet::get_contacting_stub ( Pose const &  outpose, Vec &  trans, Stub &  s, Stub const &  hdstub, MatchSet const &  b, vector1< Vec > const &  his_atoms, Real const &  LINK_CST, Real  step = 16.0  )

inline

References compute_difference::b, count, docking::s, test_mm_lj::step, trans, and utility_exit_with_message.

get_contacting_stub() [2/2]

bool MatchSet::get_contacting_stub ( Pose const &  outpose, Vec &  trans, Stub &  s, Stub const &  hdstub, MatchSet const &  b, vector1< Vec > const &  his_atoms, Real const &  LINK_CST, Real  step = 16.0  )

inline

References compute_difference::b, count, docking::s, test_mm_lj::step, trans, and utility_exit_with_message.

iface_check() [1/2]

Real MatchSet::iface_check ( Pose const &  pose, vector1< Size > const &  include_other  ) const

inline

References test.T005_Bindings::base, create_a3b_hbs::i, create_a3b_hbs::j, beta_nonlocal::pose, and sigmoidish_neighbor().

iface_check() [2/2]

Real MatchSet::iface_check ( Pose const &  pose, vector1< Size > const &  include_other  ) const

inline

References test.T005_Bindings::base, create_a3b_hbs::i, create_a3b_hbs::j, beta_nonlocal::pose, and sigmoidish_neighbor().

init() [1/2]

void MatchSet::init ( vector1< Pose > &  poses, MatchAlignerOP  imop, Pose &  native_in, utility::vector1< Size >  allowed_res  )

inline

References basic::options::OptionKeys::mh::match::aa1, basic::options::OptionKeys::mh::match::aa2, MatchLig::align_info, test.T005_Bindings::base, basic::options::OptionKeys::crossmatch::clash_dis, utility::options::OptionKeys::options::exit, utility::file_basename(), detail::find(), create_a3b_hbs::i, kmeans_adaptive_kernel_density_bb_dependent_rotlib::idx, MatchLig::isbad(), test.T008_Serialization::iss, myoptH(), beta_sc_scan::name3, surface_app::native, basic::options::option, create_a3b_hbs::pdb_info, basic::options::OptionKeys::mp::assembly::poses, residue, test.T200_Scoring::rsd1, test.T200_Scoring::rsd2, docking::s, MatchAlignInfo::sqp, basic::options::TR, and utility_exit_with_message.

Referenced by main().

init() [2/2]

void MatchSet::init ( vector1< Pose > &  poses, MatchAlignerOP  imop, Pose &  native_in, utility::vector1< Size >  allowed_res  )

inline

References basic::options::OptionKeys::mh::match::aa1, basic::options::OptionKeys::mh::match::aa2, MatchLig::align_info, test.T005_Bindings::base, basic::options::OptionKeys::crossmatch::clash_dis, utility::options::OptionKeys::options::exit, utility::file_basename(), detail::find(), create_a3b_hbs::i, kmeans_adaptive_kernel_density_bb_dependent_rotlib::idx, MatchLig::isbad(), test.T008_Serialization::iss, myoptH(), beta_sc_scan::name3, surface_app::native, basic::options::option, create_a3b_hbs::pdb_info, basic::options::OptionKeys::mp::assembly::poses, residue, test.T200_Scoring::rsd1, test.T200_Scoring::rsd2, docking::s, MatchAlignInfo::sqp, basic::options::TR, and utility_exit_with_message.

init_clash_check() [1/2]

void MatchSet::init_clash_check ( Real  neighbor_cutoff )

inline

References test.T005_Bindings::base, ObjexxFCL::FArray3D< T >::dimension(), create_a3b_hbs::i, create_a3b_hbs::ii, ObjexxFCL::FArray3D< T >::index(), create_a3b_hbs::j, numeric::max(), numeric::xyzVector< T >::max(), numeric::min(), numeric::xyzVector< T >::min(), basic::options::OptionKeys::legacy_sewing::neighbor_cutoff, test.T300_PyJobDistributor::pp, numeric::square(), numeric::xyzTriple< T >::x(), numeric::xyzVector< T >::x(), numeric::xyzTriple< T >::y(), numeric::xyzVector< T >::y(), numeric::xyzTriple< T >::z(), and numeric::xyzVector< T >::z().

init_clash_check() [2/2]

void MatchSet::init_clash_check ( Real  neighbor_cutoff )

inline

References test.T005_Bindings::base, ObjexxFCL::FArray3D< T >::dimension(), create_a3b_hbs::i, create_a3b_hbs::ii, ObjexxFCL::FArray3D< T >::index(), create_a3b_hbs::j, numeric::max(), numeric::xyzVector< T >::max(), numeric::min(), numeric::xyzVector< T >::min(), basic::options::OptionKeys::legacy_sewing::neighbor_cutoff, test.T300_PyJobDistributor::pp, numeric::square(), numeric::xyzTriple< T >::x(), numeric::xyzVector< T >::x(), numeric::xyzTriple< T >::y(), numeric::xyzVector< T >::y(), numeric::xyzTriple< T >::z(), and numeric::xyzVector< T >::z().

selfcross_c2() [1/2]

void MatchSet::selfcross_c2 ( Size  idx1, Size  itrans  )

inline

References test.T005_Bindings::base, basic::options::OptionKeys::carbohydrates::clash_check::clash_check, and utility_exit_with_message.

selfcross_c2() [2/2]

void MatchSet::selfcross_c2 ( Size  idx1, Size  itrans  )

inline

References test.T005_Bindings::base, basic::options::OptionKeys::carbohydrates::clash_check::clash_check, and utility_exit_with_message.

sigmoidish_neighbor() [1/2]

Real MatchSet::sigmoidish_neighbor ( Real const &  sqdist ) const

inline

References dist(), and sqr().

sigmoidish_neighbor() [2/2]

Real MatchSet::sigmoidish_neighbor ( Real const &  sqdist ) const

inline

References dist(), and sqr().

sqr() [1/2]

Real MatchSet::sqr ( Real const &  r ) const

inline

References create_a3b_hbs::r.

sqr() [2/2]

Real MatchSet::sqr ( Real const &  r ) const

inline

References create_a3b_hbs::r.

write_to_file() [1/2]

void MatchSet::write_to_file ( string  fname )

inline

References test.T005_Bindings::base, basic::options::OptionKeys::matdes::dock::dump_pdb, PREcst::fname, create_a3b_hbs::i, basic::options::option, erraser_single_res_analysis::out, basic::options::OptionKeys::out::file::output_virtual, and basic::options::TR.

Referenced by main().

write_to_file() [2/2]

void MatchSet::write_to_file ( string  fname )

inline

References test.T005_Bindings::base, basic::options::OptionKeys::matdes::dock::dump_pdb, PREcst::fname, create_a3b_hbs::i, basic::options::option, erraser_single_res_analysis::out, basic::options::OptionKeys::out::file::output_virtual, and basic::options::TR.

Member Data Documentation

base

MatchBase MatchSet::base

bbl_

Vec MatchSet::bbl_

cube_dim_

numeric::xyzTriple< platform::Size > MatchSet::cube_dim_

cubes_

ObjexxFCL::FArray3D< vector1< Vec > > MatchSet::cubes_

iface_candidates

vector1< Size > MatchSet::iface_candidates

Referenced by main().

ligs

vector1< MatchLig > MatchSet::ligs

Referenced by main().

mop

MatchAlignerOP MatchSet::mop

native

Pose MatchSet::native

neighbor_cutoff_sq_

Real MatchSet::neighbor_cutoff_sq_

points_

utility::vector1< Vec > MatchSet::points_

side_inv_

Real MatchSet::side_inv_

xforms_seen_

vector1< MatchAlignInfo > MatchSet::xforms_seen_

---

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