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Rosetta Core
2014.16.56682
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Classes | |
| struct | pre_talaris_2013_behavior_settings |
Functions | |
| void | init_mpi (int, char **) |
| void | init_options (int argc, char *argv[]) |
| Initialize the option system, which manages command line options. More... | |
| void | init_tracers () |
| Tracers control output to std::cout and std::cerr. More... | |
| void | init_source_revision () |
| Choose to output source version control information? More... | |
| void | init_paths () |
| Setup basic search paths. More... | |
| void | check_deprecated_flags () |
| Check for deprecated flags specified by the user and output error messages if necessary. More... | |
| void | report_application_command (int argc, char *argv[]) |
| Describe the application execution command. More... | |
| void | init_random_number_generators () |
| Initalize random number generators. More... | |
| void | init_random_generators (int const start_seed, RND_RunType run_type, std::string const &RGtype) |
| Initialize random generator systems (and send debug io to tracer with seed/mode info). More... | |
| void | random_delay () |
| Choose to randomly delay execution to desyncronize parallel execution. More... | |
| void | locate_rosetta_database () |
| Locate rosetta_database. More... | |
| void | init_profiling () |
| Profiling measures execution performance. More... | |
| void | init (int argc, char *argv[]) |
| Init basic core systems: options system, random system. More... | |
| void | init (utility::vector1< std::string > const &args) |
| wrapper for core system Init More... | |
| void | init_mpi (int argc, char *argv[]) |
| Initialize MPI (message passing interface) for parallel applications. More... | |
| void | init_revert_to_pre_talaris_2013_mistake () |
| Initialize the "revert to before Talaris2013" mistake. More... | |
| void | revert_to_pre_talaris_2013_defaults () |
| Reset a set of flags to their pre-talaris behavior. More... | |
| void | init_hbond_sp2_correction () |
| Initialize the hbond Sp2 correction Deprecated as Talaris2013 becomes default. More... | |
| void | init_facts_correction () |
| Initialize the FACTS correction. More... | |
| void | init_correct_correction () |
| Initialize the -correct correction. More... | |
| void | init_crystal_refinement_correction () |
| Initialize the crystal refinement correction. More... | |
| void | init_beta_correction () |
| Initialize the -beta score function. More... | |
| void | init_nonideal_correction () |
| Initialize nonideal bond geometry correction. More... | |
| void | init_restore_score12prime () |
| restore the the score function to the Score12prime version More... | |
| void | init_score_function_corrections () |
| Initialize the latest and greatest score function parameters. More... | |
| void | check_score_function_sanity (std::string const &scorefxn_key, bool warn_only=false) |
| Check if a score function is requested with incompatible option flags. More... | |
| void core::init::check_deprecated_flags | ( | ) |
Check for deprecated flags specified by the user and output error messages if necessary.
Check for deprecated flags and utility exit if any deprecated flags are detected.
If you deprecate a long standing flag, add a line to this function to describe what the deprecated flag has been replaced with. If the user specifies one of these flags, Rosetta will utility exit with a helpful message directing the user towards the new functionality
References LoopModel::input_pdb, option, TR, and user.
Referenced by init().
| void core::init::check_score_function_sanity | ( | std::string const & | scorefxn_key, |
| bool | only_warn | ||
| ) |
Check if a score function is requested with incompatible option flags.
References option, mistakes::restore_pre_talaris_2013_behavior, and TR.
| void core::init::init | ( | int | argc, |
| char * | argv[] | ||
| ) |
Init basic core systems: options system, random system.
References check_deprecated_flags(), basic::init(), init_mpi(), init_options(), init_paths(), init_profiling(), init_random_number_generators(), init_score_function_corrections(), init_source_revision(), init_tracers(), locate_rosetta_database(), random_delay(), report_application_command(), and TR.
Referenced by core::scoring::electron_density::ElectronDensity::ElectronDensity(), init(), core::scoring::sasa::input_legrand_sasa_dats(), core::scoring::input_sasa_dats(), core::scoring::packstat::old::input_sasa_dats(), core::io::silent::SilentStruct::rename_energies(), and core::scoring::methods::LKB_ResidueInfo::setup_atom_weights().
| void core::init::init | ( | utility::vector1< std::string > const & | args | ) |
wrapper for core system Init
References init(), and core::io::serialization::size().
| void core::init::init_beta_correction | ( | ) |
Initialize the -beta score function.
References corrections::beta, score::bonded_params_dir, optimization::nonideal, option, user, and score::weights.
Referenced by init_score_function_corrections().
| void core::init::init_correct_correction | ( | ) |
Initialize the -correct correction.
References corrections::score::ch_o_bond_potential, corrections::correct, corrections::score::dun02_file, score::hbond_params, corrections::chemical::icoor_05_2009, corrections::score::no_his_his_pairE, option, corrections::score::p_aa_pp, corrections::score::p_aa_pp_nogridshift, corrections::score::rama_map, corrections::score::rama_not_squared, mistakes::restore_pre_talaris_2013_behavior, TR, user, and score::weights.
Referenced by init_score_function_corrections().
| void core::init::init_crystal_refinement_correction | ( | ) |
Initialize the crystal refinement correction.
References cryst::crystal_refine, corrections::score::dun10, corrections::chemical::icoor_05_2009, in::missing_density_to_jump, out::file::no_output_cen, option, in::preserve_crystinfo, corrections::score::rama_map, corrections::score::rama_not_squared, optimization::scale_rb, corrections::score::use_bicubic_interpolation, and user.
Referenced by init_score_function_corrections().
| void core::init::init_facts_correction | ( | ) |
Initialize the FACTS correction.
References corrections::correct, score::facts_asp_patch, corrections::facts_default, score::facts_die, score::facts_dshift, score::facts_GBpair_cut, score::facts_kappa, score::facts_plane_to_self, corrections::score::hb_fade_energy, corrections::score::hb_sp2_chipen, corrections::score::hbond_measure_sp3acc_BAH_from_hvy, score::hbond_params, corrections::score::lj_hbond_hdis, corrections::score::lj_hbond_OH_donor_dis, option, params, corrections::score::use_bicubic_interpolation, and user.
Referenced by init_score_function_corrections().
| void core::init::init_hbond_sp2_correction | ( | ) |
Initialize the hbond Sp2 correction Deprecated as Talaris2013 becomes default.
References corrections::correct, corrections::score::dun10, score::elec_min_dis, score::elec_r_option, corrections::chemical::expand_st_chi2sampling, corrections::facts_default, corrections::score::hb_fade_energy, corrections::score::hb_sp2_BAH180_rise, corrections::score::hb_sp2_chipen, corrections::score::hb_sp2_outer_width, corrections::score::hbond_measure_sp3acc_BAH_from_hvy, score::hbond_params, corrections::hbond_sp2_correction, corrections::score::lj_hbond_hdis, corrections::score::lj_hbond_OH_donor_dis, option, params, mistakes::restore_pre_talaris_2013_behavior, basic::options::OptionKeys::chemical::set_atom_properties, score::smooth_fa_elec, TR, corrections::score::use_bicubic_interpolation, user, and score::weights.
Referenced by init_score_function_corrections().
| void core::init::init_mpi | ( | int | argc, |
| char * | argv[] | ||
| ) |
Initialize MPI (message passing interface) for parallel applications.
| void core::init::init_nonideal_correction | ( | ) |
Initialize nonideal bond geometry correction.
References optimization::default_max_cycles, relax::dualspace, core::scoring::getScoreFunction(), relax::minimize_bond_angles, in::missing_density_to_jump, optimization::nonideal, option, optimization::scmin_cartesian, optimization::scmin_nonideal, TR, user, and score::weights.
Referenced by init_score_function_corrections().
| void core::init::init_options | ( | int | argc, |
| char * | argv[] | ||
| ) |
Initialize the option system, which manages command line options.
References initialize(), utility::options::OptionCollection::load(), option, process(), utility::options::OptionCollection::set_show_accessed_options_flag(), and out::show_accessed_options.
Referenced by init().
| void core::init::init_paths | ( | ) |
Setup basic search paths.
References option, in::path::path, utility::io::izstream::set_alternative_search_paths(), and user.
Referenced by init().
| void core::init::init_profiling | ( | ) |
| void core::init::init_random_generators | ( | int const | start_seed, |
| RND_RunType | run_type, | ||
| std::string const & | RGtype | ||
| ) |
Initialize random generator systems (and send debug io to tracer with seed/mode info).
References _RND_TestRun_, and numeric::random::RandomGenerator::initializeRandomGenerators().
Referenced by init_random_number_generators().
| void core::init::init_random_number_generators | ( | ) |
Initalize random number generators.
References _RND_NormalRun_, run::constant_seed, init_random_generators(), run::jran, mpi_rank(), option, run::rng, run::rng_seed_device, run::seed_offset, seed_offset, TR, use_time_as_seed, and run::use_time_as_seed.
Referenced by init().
| void core::init::init_restore_score12prime | ( | ) |
restore the the score function to the Score12prime version
References option, score::patch, revert_to_pre_talaris_2013_defaults(), corrections::score::score12prime, and score::weights.
| void core::init::init_revert_to_pre_talaris_2013_mistake | ( | ) |
Initialize the "revert to before Talaris2013" mistake.
References option, mistakes::restore_pre_talaris_2013_behavior, and revert_to_pre_talaris_2013_defaults().
Referenced by init_score_function_corrections().
| void core::init::init_score_function_corrections | ( | ) |
Initialize the latest and greatest score function parameters.
References init_beta_correction(), init_correct_correction(), init_crystal_refinement_correction(), init_facts_correction(), init_hbond_sp2_correction(), init_nonideal_correction(), and init_revert_to_pre_talaris_2013_mistake().
Referenced by init().
| void core::init::init_source_revision | ( | ) |
Choose to output source version control information?
References core::minirosetta_svn_url(), core::minirosetta_svn_version(), option, TR, and run::version.
Referenced by init().
| void core::init::init_tracers | ( | ) |
Tracers control output to std::cout and std::cerr.
References utility::add_exit_callback(), out::chname, out::chtimestamp, basic::TracerOptions::level, out::level, out::levels, basic::TracerOptions::levels, mpi_rank(), out::mpi_tracer_to_file, out::mute, basic::TracerOptions::muted, option, basic::TracerOptions::print_channel_name, basic::TracerOptions::timestamp, out::unmute, basic::TracerOptions::unmuted, and user.
Referenced by init().
| void core::init::locate_rosetta_database | ( | ) |
| void core::init::random_delay | ( | ) |
Choose to randomly delay execution to desyncronize parallel execution.
References run::delay, run::nodelay, option, run::random_delay, utility::sys_sleep(), TR, and numeric::random::uniform().
Referenced by init().
| void core::init::report_application_command | ( | int | argc, |
| char * | argv[] | ||
| ) |
| void core::init::revert_to_pre_talaris_2013_defaults | ( | ) |
Reset a set of flags to their pre-talaris behavior.
References score::analytic_etable_evaluation, core::init::pre_talaris_2013_behavior_settings::analytic_etable_evaluation, corrections::score::dun10, core::init::pre_talaris_2013_behavior_settings::dun10, score::elec_min_dis, core::init::pre_talaris_2013_behavior_settings::elec_min_dis, corrections::chemical::expand_st_chi2sampling, core::init::pre_talaris_2013_behavior_settings::expand_st_chi2sampling, corrections::score::hb_fade_energy, core::init::pre_talaris_2013_behavior_settings::hb_fade_energy, corrections::score::hb_sp2_chipen, core::init::pre_talaris_2013_behavior_settings::hb_sp2_chipen, corrections::score::hb_sp2_outer_width, core::init::pre_talaris_2013_behavior_settings::hb_sp2_outer_width, corrections::score::hbond_measure_sp3acc_BAH_from_hvy, core::init::pre_talaris_2013_behavior_settings::hbond_measure_sp3acc_BAH_from_hvy, score::hbond_params, core::init::pre_talaris_2013_behavior_settings::hbond_params, corrections::score::lj_hbond_hdis, core::init::pre_talaris_2013_behavior_settings::lj_hbond_hdis, corrections::score::lj_hbond_OH_donor_dis, core::init::pre_talaris_2013_behavior_settings::lj_hbond_OH_donor_dis, ddg::min_cst_weights, option, score::pack_weights, params, score::patch, mistakes::chemical::pre_talaris2013_geometries, core::init::pre_talaris_2013_behavior_settings::pre_talaris2013_geometries, restore_sc12_settings, core::init::pre_talaris_2013_behavior_settings::score_patch, core::init::pre_talaris_2013_behavior_settings::score_weights, basic::options::OptionKeys::chemical::set_atom_properties, score::smooth_fa_elec, core::init::pre_talaris_2013_behavior_settings::smooth_fa_elec, corrections::score::use_bicubic_interpolation, core::init::pre_talaris_2013_behavior_settings::use_bicubic_interpolation, user, score::weights, and qsar::weights.
Referenced by init_restore_score12prime(), and init_revert_to_pre_talaris_2013_mistake().
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| pre_talaris_2013_behavior_settings const core::init::restore_sc12_settings |
Referenced by revert_to_pre_talaris_2013_defaults().
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1.8.7