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| ZincStatisticGenerator () |
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void | initialize_from_options () |
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numeric::xyzVector< core::Real > | get_local_zn_coords (core::conformation::Residue const &res, numeric::xyzVector< core::Real > zn_coords) |
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utility::vector1
< protocols::sewing::hashing::LigandCoordInfo > | get_local_zn_positions_for_residue (core::pose::Pose &pose, core::Size ligand_resnum, char secstruct) |
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void | recursively_model_rotamer_chis (core::pose::Pose &pose, core::Size resnum, core::Size current_chi, utility::fixedsizearray1< core::Real, 4 > &all_chi_angle_values, core::pack::dunbrack::DunbrackRotamerSampleData current_rotamer, utility::vector1< protocols::sewing::hashing::LigandCoordInfo > &output) |
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void | mutate_residue (core::pose::Pose &pose, core::Size res_position, std::string target_res_name) |
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std::map< char,
utility::vector1
< protocols::sewing::hashing::LigandCoordInfo > > | iterate_over_residues (core::pose::Pose &pose) |
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void | output_file (std::string prefix, utility::vector1< protocols::sewing::hashing::LigandCoordInfo > coords) |
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| VirtualBase ()=default |
| Default constructor. More...
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virtual | ~VirtualBase ()=default |
| The virtual destructor is one of the main reasons for the VirtualBase class. More...
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| VirtualBase (VirtualBase const &)=default |
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| VirtualBase (VirtualBase &&)=default |
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VirtualBase & | operator= (VirtualBase const &)=default |
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VirtualBase & | operator= (VirtualBase &&)=default |
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zinc_stats::ZincStatisticGenerator::ZincStatisticGenerator |
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utility::vector1< protocols::sewing::hashing::LigandCoordInfo > zinc_stats::ZincStatisticGenerator::get_local_zn_positions_for_residue |
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core::pose::Pose & |
pose, |
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core::Size |
ligand_resnum, |
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char |
secstruct |
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) |
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void zinc_stats::ZincStatisticGenerator::initialize_from_options |
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References local::allow_de, allow_de_, local::allow_his, allow_his_, allowed_secstruct_, base_filename_, basic::options::option, local::output_name, local::sampling_increment, sampling_increment_, local::sampling_range, sampling_range_, and local::secstruct.
Referenced by main().
std::map< char, utility::vector1< protocols::sewing::hashing::LigandCoordInfo > > zinc_stats::ZincStatisticGenerator::iterate_over_residues |
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core::pose::Pose & |
pose | ) |
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void zinc_stats::ZincStatisticGenerator::mutate_residue |
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core::pose::Pose & |
pose, |
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core::Size |
res_position, |
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std::string |
target_res_name |
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void zinc_stats::ZincStatisticGenerator::output_file |
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std::string |
prefix, |
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utility::vector1< protocols::sewing::hashing::LigandCoordInfo > |
coords |
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) |
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References base_filename_, utility::io::ozstream::close(), utility::file::file_exists(), utility::io::ozstream::flush(), utility::io::ozstream::open(), basic::options::OptionKeys::cp::output, basic::options::OptionKeys::make_mainchain_potential::output_filename, utility::to_string(), TR, numeric::xyzVector< typename >::x(), numeric::xyzVector< typename >::y(), and numeric::xyzVector< typename >::z().
Referenced by main().
void zinc_stats::ZincStatisticGenerator::recursively_model_rotamer_chis |
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core::pose::Pose & |
pose, |
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core::Size |
resnum, |
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core::Size |
current_chi, |
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utility::fixedsizearray1< core::Real, 4 > & |
all_chi_angle_values, |
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core::pack::dunbrack::DunbrackRotamerSampleData |
current_rotamer, |
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utility::vector1< protocols::sewing::hashing::LigandCoordInfo > & |
output |
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bool zinc_stats::ZincStatisticGenerator::allow_de_ = false |
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bool zinc_stats::ZincStatisticGenerator::allow_his_ = true |
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std::string zinc_stats::ZincStatisticGenerator::allowed_secstruct_ = "H" |
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std::string zinc_stats::ZincStatisticGenerator::base_filename_ = "stats.txt" |
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core::Real zinc_stats::ZincStatisticGenerator::sampling_increment_ = 0.1 |
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core::Real zinc_stats::ZincStatisticGenerator::sampling_range_ = 1 |
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The documentation for this class was generated from the following file: