Rosetta
Classes | Typedefs | Functions | Variables
motif_denovo_hb.cc File Reference
#include <core/scoring/motif/motif_hash_stuff.hh>
#include <core/scoring/motif/util.hh>
#include <ObjexxFCL/format.hh>
#include <ObjexxFCL/string.functions.hh>
#include <basic/Tracer.hh>
#include <basic/options/option_macros.hh>
#include <basic/options/keys/mh.OptionKeys.gen.hh>
#include <core/chemical/AtomType.hh>
#include <core/chemical/orbitals/OrbitalType.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/conformation/ResidueFactory.hh>
#include <core/pose/Pose.hh>
#include <core/pose/motif/reference_frames.hh>
#include <core/io/pdb/pdb_writer.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/etable/Etable.hh>
#include <core/pack/dunbrack/RotamerLibrary.hh>
#include <core/pack/dunbrack/RotamerLibraryScratchSpace.hh>
#include <core/pack/dunbrack/SingleResidueDunbrackLibrary.hh>
#include <core/pack/rotamer_set/RotamerSetFactory.hh>
#include <core/pack/rotamer_set/RotamerSet.hh>
#include <core/pack/task/TaskFactory.hh>
#include <utility/graph/Graph.hh>
#include <core/pack/packer_neighbors.hh>
#include <devel/init.hh>
#include <numeric/conversions.hh>
#include <numeric/model_quality/rms.hh>
#include <numeric/random/random.hh>
#include <numeric/xyz.functions.hh>
#include <numeric/xyz.io.hh>
#include <numeric/xyzVector.hh>
#include <utility/io/izstream.hh>
#include <utility/io/ozstream.hh>
#include <boost/iterator/iterator_facade.hpp>
#include <Eigen/Geometry>

Classes

class  HBondedPairIterator
 

Typedefs

typedef numeric::xyzVector< core::RealVec
 
typedef numeric::xyzMatrix< core::RealMat
 
typedef numeric::xyzTransform< core::RealXform
 
typedef utility::vector1< core::id::AtomID > AIDs
 
typedef utility::vector1< std::string > Strings
 

Functions

Size sicdock_max_threads ()
 
Size sicdock_num_threads ()
 
Size sicdock_thread_num ()
 
void register_options ()
 
template<class T >
std::string str (T const &t, Size N=0)
 
core::pack::rotamer_set::RotamerSetOP get_rot_set (core::pose::Pose &pose, Size ir)
 
Real get_rot_score (core::pose::Pose &pose, Size ir, core::pack::dunbrack::RotamerLibraryScratchSpace &scratch)
 
void dump_pdb_atom (std::ostream &out, double x, double y, double z)
 
utility::vector1< numeric::xyzMatrix< double > > get_hbond_rotation_samples (double tolang, double reslang)
 generate BCC lattice "hyper-ring" to sample rotationr around the hbond axis as well as tilting the axis a up to tolang More...
 
int main (int argc, char *argv[])
 

Variables

static basic::Tracer TR ("motif_hash_util")
 

Typedef Documentation

◆ AIDs

typedef utility::vector1<core::id::AtomID> AIDs

◆ Mat

◆ Strings

typedef utility::vector1<std::string> Strings

◆ Vec

◆ Xform

Function Documentation

◆ dump_pdb_atom()

void dump_pdb_atom ( std::ostream &  out,
double  x,
double  y,
double  z 
)
inline

◆ get_hbond_rotation_samples()

utility::vector1<numeric::xyzMatrix<double> > get_hbond_rotation_samples ( double  tolang,
double  reslang 
)

◆ get_rot_score()

Real get_rot_score ( core::pose::Pose pose,
Size  ir,
core::pack::dunbrack::RotamerLibraryScratchSpace &  scratch 
)

◆ get_rot_set()

core::pack::rotamer_set::RotamerSetOP get_rot_set ( core::pose::Pose pose,
Size  ir 
)

◆ main()

int main ( int  argc,
char *  argv[] 
)

◆ register_options()

void register_options ( )

References NEW_OPT.

Referenced by main().

◆ sicdock_max_threads()

Size sicdock_max_threads ( )

◆ sicdock_num_threads()

Size sicdock_num_threads ( )

◆ sicdock_thread_num()

Size sicdock_thread_num ( )

◆ str()

template<class T >
std::string str ( T const &  t,
Size  N = 0 
)

References N, test.T008_Serialization::oss, docking::s, and predPRE::t.

Referenced by PyMOL-Rosetta-relay-client.Matrix::__init__(), PyMOL-RosettaServer.Matrix::__init__(), pyrosetta.bindings.pose.ResidueLabelAccessor::__str__(), pyrosetta.bindings.pose.PoseScoreAccessor::__str__(), test.Workshop9_my_shapes.PhiNByXDegreesMover::__str__(), utility::excn::Exception::add_msg(), PyMOL-Rosetta-relay-client::add_point(), PyMOL-RosettaServer::add_point(), pyrosetta.PyMOLRosettaServer::add_point(), ConstraintConfig::add_sym_cst(), pyrosetta.protocols.h5_fragment_store_provider.H5PyFragmentStoreProvider::append_to_fragment_store(), Hit::apply(), ConstraintConfig::apply_dcsts(), ObjexxFCL::DynamicIndexRange::assign(), ObjexxFCL::StaticIndexRange::assign(), ObjexxFCL::DynamicIndexRange::assign_no_notify(), base_name(), bind_T60_pybind11(), calc_c3_rmsd(), calc_rama_scores(), pyrosetta.toolbox.cleaning::cleanCRYS(), compute_intrinsic_deviation(), PyMOL-Rosetta-relay-client::connect_points(), PyMOL-RosettaServer::connect_points(), pyrosetta.PyMOLRosettaServer::connect_points(), mp_ddG::convert_array_to_str(), detail::copy(), ObjexxFCL::Fstring::copy(), utility::copy_to_cstr_buffer(), utility::file::create_temp_filename(), cxdock_design(), helpers::database_arguments(), pyrosetta.bindings.pose::display_secstruct(), dock(), pyrosetta.toolbox.atom_pair_energy::dump_atom_pair_energy_table(), pyrosetta.toolbox.atom_pair_energy::dump_residue_pair_energies(), dump_unique_atoms(), dynamic_bitset_to_hex_string(), utility::json_spirit::erase_and_extract_exponent(), erraser_wrapper::erraser_minimize(), erraser_util::extract_pdb(), mutant_modeler::figure_out_WT_seq(), basic::datacache::WriteableCacheableMap::find(), sidechain_cst_3::find_CA(), utility::json_spirit::find_first_non_zero(), basic_printf_context< OutputIt, Char >::format(), format(), detail::fallback_formatter< T, Char, enable_if_t< is_streamable< T, Char >::value > >::format(), detail::chrono_formatter< FormatContext, OutputIt, Rep, Period >::format_localized(), build::generate_bindings(), pyrosetta.toolbox.generate_resfile::generate_resfile_from_pose(), demo.D050_Packer_task::generate_resfile_from_pose(), utility::io::icstream::get(), utility::io::izstream::get(), mutant_modeler.MutantModeler::get_command_lines(), pyrosetta.protocols.h5_fragment_store_provider.H5PyFragmentStoreProvider::get_fragment_store(), mutant_modeler.MutantModeler::get_high_res_command_lines(), mutant_modeler.MutantModeler::get_med_res_command_lines(), util::get_surrounding_res(), options_class.Option::getCName(), options_class.Option::getDoxygenRow(), options_class::getMarkdownPage(), options_class.Option::getMarkdownRow(), options_class.Option::getWikiTableRow(), DRRAFTER_util::graph_from_ss(), utility::options::has_non_ascii(), ObjexxFCL::format::I(), basic::options::int2afteroption(), int2str(), int2string(), basic::options::intafteroption(), demo.D090_Ala_scan::interface_ddG(), interface_residue_ddg(), is_in_list(), is_interface_residue(), isUnique(), basic::options::key(), bin_torsions::key_from_torsion(), pyrosetta.toolbox.load_ligand::load_from_pubchem(), ObjexxFCL::main(), mp_ddG::main(), options::main(), combine_ContactMaps::main(), arls_impl::main(), sidechain_cst_3::main(), main(), PyMOL-Rosetta-relay-client::make_axis(), PyMOL-RosettaServer::make_axis(), pyrosetta.PyMOLRosettaServer::make_axis(), PyMOL-Rosetta-relay-client::make_data(), PyMOL-RosettaServer::make_data(), pyrosetta.PyMOLRosettaServer::make_data(), make_fragments(), mutant_modeler.MutantModeler::make_high_res_subsets_and_cmd_lines(), submit_jobs::make_job_files_and_submit(), utility::options::non_ascii_pos(), ObjexxFCL::DynamicIndexRange::operator=(), ObjexxFCL::StaticIndexRange::operator=(), basic::datacache::WriteableCacheableMap::operator[](), basic::options::optional_positive_intafteroption(), utility::json_spirit::Generator< Value_type, Ostream_type >::output(), pyrosetta.toolbox.py_jobdistributor::output_scorefile(), pyrosetta.toolbox.load_ligand::params_from_pubchem(), ConstraintConfig::parse_config_file(), parse_numbers(), DRRAFTER_util::parse_tag(), util::parse_tag(), erraser_util::pdb2rosetta(), bin_torsions::plot_histograms(), HBondReporter::pose_name(), demo.D020_Pose_scoring::pose_scoring(), demo.D010_Pose_structure::pose_structure(), basic::TracerImpl::prepend_channel_name(), utility::excn::Exception::prepend_to_msg(), mp_ddG::print_ddG_breakdown(), ObjexxFCL::process_file(), PyMOL-Rosetta-relay-client.PR_PyMOLServer::process_packet(), PyMOL-RosettaServer.PR_PyMOLServer::process_packet(), pyrosetta.PyMOLRosettaServer.PR_PyMOLServer::process_packet(), pymol(), CL::q1d(), CL::q2d(), CL::q3d(), utility::io::icstream::read(), utility::io::izstream::read(), utility::tag::Tag::read(), read_sphere(), utility::io::icstream::readsome(), utility::io::izstream::readsome(), basic::options::real2afteroption(), basic::options::real3afteroption(), basic::options::realafteroption(), receive_string_from_node(), recover_clustered_frags(), utility::json_spirit::remove_trailing(), PyMOL-Rosetta-relay-client::rescale_cartesian(), PyMOL-RosettaServer::rescale_cartesian(), pyrosetta.PyMOLRosettaServer::rescale_cartesian(), ConstraintConfig::residue_names_from_sequence(), pyrosetta.bindings.energies::residue_pair_energies_array(), erraser_util::rna_rosetta_ready_set(), erraser_util::rosetta2phenix_merge_back(), job_manager.DeleteJob::run(), HubDenovo::run(), run(), run_hd(), run_hh(), demo.D070_Refinement::sample_refinement(), demo.D080_Loop_modeling::sample_single_loop_modeling(), demo.D090_Ala_scan::scanning(), erraser_wrapper::seq_rebuild_new(), pyrosetta::Set(), utility::options::VectorOption::set_value(), setargs(), CL::setargs(), submit_jobs::setup_out_dir(), ConstraintConfig::show_cst_grids(), SphereSampler::SphereSampler(), split_string(), pyrosetta.toolbox.py_jobdistributor.PyJobDistributor::start_decoy(), detail::strftime(), utility::tag::string_contains_gt_lt_or_ampersand(), basic::options::stringafteroption(), erraser_wrapper::SWA_rebuild_erraser(), basic::basic_otstream< CharT, Traits >::basic_tstringbuf< _CharT, _Traits >::sync(), basic::MemTracerImpl::t_flush(), basic::PyTracer::t_flush(), basic::TracerImpl::t_flush(), tag_from_pose(), TEST(), test_refold(), testone(), tokenize_string(), basic::options::truefalseoption(), ObjexxFCL::DynamicIndexRange::u(), ObjexxFCL::StaticIndexRange::u(), ObjexxFCL::DynamicIndexRange::u_no_notify(), pyrosetta::Vector1(), utility::io::mpi_stream::basic_mpi_ostream< Elem, Tr, ElemA, ByteT, ByteAT >::write(), zlib_stream::basic_zip_ostream< Elem, Tr, ElemA, ByteT, ByteAT >::write(), utility::io::ocstream::write(), utility::io::ozstream::write(), write_cluster_frags(), write_distances(), detail::write_nonfinite(), and write_output_files().

Variable Documentation

◆ TR

basic::Tracer TR("motif_hash_util") ( "motif_hash_util"  )
static