Rosetta Protocols  2015.09
Classes | Typedefs | Functions
protocols::stepwise::setup Namespace Reference

Classes

class  StepWiseCSA_JobDistributor
 
class  StepWiseJobDistributor
 
class  StepWiseMonteCarloJobDistributor
 

Typedefs

typedef
utility::pointer::shared_ptr
< FullModelInfoSetupFromCommandLine > 
FullModelInfoSetupFromCommandLineOP
 
typedef
utility::pointer::shared_ptr
< FullModelInfoSetupFromCommandLine
const > 
FullModelInfoSetupFromCommandLineCOP
 
typedef
utility::pointer::shared_ptr
< StepWiseCSA_JobDistributor
StepWiseCSA_JobDistributorOP
 
typedef
utility::pointer::shared_ptr
< StepWiseCSA_JobDistributor
const > 
StepWiseCSA_JobDistributorCOP
 
typedef
utility::pointer::shared_ptr
< StepWiseJobDistributor
StepWiseJobDistributorOP
 
typedef
utility::pointer::shared_ptr
< StepWiseJobDistributor const > 
StepWiseJobDistributorCOP
 
typedef
utility::pointer::shared_ptr
< StepWiseMonteCarloJobDistributor
StepWiseMonteCarloJobDistributorOP
 
typedef
utility::pointer::shared_ptr
< StepWiseMonteCarloJobDistributor
const > 
StepWiseMonteCarloJobDistributorCOP
 

Functions

core::pose::PoseOP get_pdb_with_full_model_info (std::string const input_file, core::chemical::ResidueTypeSetCAP rsd_set)
 
core::pose::PoseOP get_pdb_and_cleanup (std::string const input_file, core::chemical::ResidueTypeSetCAP rsd_set)
 
void cleanup (pose::Pose &pose)
 
void initialize_native_and_align_pose (PoseOP &native_pose, PoseOP &align_pose, core::chemical::ResidueTypeSetCAP rsd_set)
 
pose::PoseOP initialize_pose_and_other_poses_from_command_line (core::chemical::ResidueTypeSetCAP rsd_set)
 
void get_other_poses (utility::vector1< pose::PoseOP > &other_poses, utility::vector1< std::string > const &other_files, core::chemical::ResidueTypeSetCAP rsd_set)
 
void fill_full_model_info_from_command_line (pose::Pose &pose)
 
void fill_full_model_info_from_command_line (vector1< PoseOP > &pose_ops)
 
void fill_full_model_info_from_command_line (pose::Pose &pose, vector1< PoseOP > &other_pose_ops)
 
std::string get_concatenated_sequence (vector1< core::sequence::SequenceCOP > const &fasta_sequences)
 
vector1< Sizeget_cutpoints (vector1< core::sequence::SequenceCOP > const &fasta_sequences, vector1< char > const &conventional_chains, vector1< int > const &conventional_numbering)
 
void get_conventional_chains_and_numbering (vector1< core::sequence::SequenceCOP > const &fasta_sequences, vector1< char > &conventional_chains, vector1< int > &conventional_numbering)
 
std::map< Size, std::stringparse_out_non_standard_residues (vector1< core::sequence::SequenceOP > &fasta_sequences)
 
std::map< Size, std::stringparse_out_non_standard_residues (std::string &sequence)
 
void fill_full_model_info_from_command_line (vector1< Pose * > &pose_pointers)
 
void setup_fold_trees (vector1< Pose * > &pose_pointers, vector1< Size > &cutpoint_open_in_full_model, vector1< Size > &fixed_domain_map, vector1< Size > const &cutpoint_closed, vector1< Size > const &extra_minimize_res, vector1< Size > const &extra_minimize_jump_res, vector1< Size > const &sample_res, vector1< Size > const &working_res, vector1< Size > const &jump_res, vector1< Size > const &preferred_root_res, vector1< Size > const &virtual_sugar_res, FullModelParameters const &full_model_parameters, vector1< vector1< Size > > const &pose_res_lists)
 
void update_pose_fold_tree (pose::Pose &pose, vector1< Size > const &res_list, vector1< Size > const &extra_min_res, vector1< Size > const &sample_res, vector1< Size > const &jump_res, core::pose::full_model_info::FullModelParameters const &full_model_parameters)
 
void define_chains (pose::Pose const &pose, vector1< vector1< Size > > &all_res_in_chain, vector1< vector1< Size > > &all_fixed_res_in_chain, vector1< Size > const &res_list, vector1< Size > const &moveable_res)
 
void setup_user_defined_jumps (vector1< Size > const &jump_res, vector1< Size > &jump_partners1, vector1< Size > &jump_partners2, vector1< std::pair< Size, Size > > &chain_connections, vector1< Size > const &res_list, vector1< vector1< Size > > const &all_res_in_chain)
 
Size get_chain (Size const i, vector1< vector1< Size > > const &all_res_in_chain)
 
void setup_jumps (core::pose::Pose const &pose, vector1< Size > &jump_partners1, vector1< Size > &jump_partners2, vector1< std::pair< Size, Size > > &chain_connections, vector1< vector1< Size > > const &all_res_in_chain, std::pair< vector1< int >, vector1< char > > const &resnum_and_chain_in_pose)
 
FoldTree get_tree (pose::Pose const &pose, vector1< Size > const &cuts, vector1< Size > const &jump_partners1, vector1< Size > const &jump_partners2)
 
FoldTree get_tree (Size const nres, vector1< Size > const &cuts, vector1< Size > const &jump_partners1, vector1< Size > const &jump_partners2, vector1< std::string > const &jump_atoms1, vector1< std::string > const &jump_atoms2)
 
void update_fixed_domain_from_extra_minimize_jump_pairs (utility::vector1< Size > &fixed_domain, pose::Pose const &pose, utility::vector1< Size > const &res_list, utility::vector1< std::pair< Size, Size > > const &extra_minimize_jump_pairs)
 
void update_fixed_domain_from_extra_minimize_jump_res (vector1< Size > &fixed_domain, pose::Pose const &pose, vector1< Size > const &res_list, vector1< Size > const &extra_minimize_jump_res)
 
void add_cutpoint_closed (pose::Pose &pose, vector1< Size > const &res_list, vector1< Size > const &cutpoint_closed)
 
void put_in_cutpoint (pose::Pose &pose, Size const i)
 
void add_virtual_sugar_res (pose::Pose &pose, vector1< Size > const &res_list, vector1< Size > const &virtual_sugar_res)
 
utility::vector1< Sizefigure_out_working_res (utility::vector1< Size > const &input_domain_map, utility::vector1< Size > const &sample_res)
 
utility::vector1< Sizefigure_out_sample_res (utility::vector1< Size > const &input_domain_map, utility::vector1< Size > const &working_res)
 
void check_working_res (utility::vector1< Size > const &working_res, utility::vector1< Size > const &input_domain_map, utility::vector1< Size > const &sample_res)
 
void figure_out_motif_mode (utility::vector1< Size > &extra_min_res, utility::vector1< Size > &terminal_res, utility::vector1< Size > const &working_res, utility::vector1< Size > const &input_domain_map, utility::vector1< Size > const &cutpoint_open_in_full_model)
 
bool looks_like_reference_pose (utility::vector1< Size > const &input_domain_map)
 
void update_jump_res (utility::vector1< Size > &jump_res, utility::vector1< Size > const &extra_minimize_jump_res)
 
void check_extra_minimize_res_are_input (utility::vector1< core::Size > const &extra_minimize_res, utility::vector1< core::Size > const &input_domain_map)
 
utility::vector1< Sizefigure_out_fixed_domain_map (utility::vector1< Size > const &input_domain_map, utility::vector1< Size > const &extra_minimize_res)
 
utility::vector1< Sizefigure_out_dock_domain_map (utility::vector1< Size > &cutpoint_open_in_full_model, utility::vector1< utility::vector1< Size > > const &pose_res_lists, utility::vector1< Size > const &working_res, utility::vector1< Size > const &sample_res, Size const nres)
 
bool just_modeling_RNA (utility::vector1< std::string > const &fasta_files)
 
void setup_user_defined_jumps (vector1< core::Size > const &jump_res, vector1< core::Size > &jump_partners1, vector1< core::Size > &jump_partners2, vector1< std::pair< core::Size, core::Size > > &chain_connections, vector1< core::Size > const &res_list, vector1< vector1< core::Size > > const &all_res_in_chain)
 
void setup_jumps (core::pose::Pose const &pose, vector1< core::Size > &jump_partners1, vector1< core::Size > &jump_partners2, vector1< std::pair< core::Size, core::Size > > &chain_connections, vector1< vector1< core::Size > > const &all_res_in_chain, std::pair< vector1< int >, vector1< char > > const &resnum_and_chain_in_pose)
 

Typedef Documentation

typedef utility::pointer::shared_ptr< FullModelInfoSetupFromCommandLine const > protocols::stepwise::setup::FullModelInfoSetupFromCommandLineCOP
typedef utility::pointer::shared_ptr< FullModelInfoSetupFromCommandLine > protocols::stepwise::setup::FullModelInfoSetupFromCommandLineOP

Function Documentation

void protocols::stepwise::setup::add_cutpoint_closed ( pose::Pose pose,
vector1< Size > const &  res_list,
vector1< Size > const &  cutpoint_closed 
)
void protocols::stepwise::setup::add_virtual_sugar_res ( pose::Pose pose,
vector1< Size > const &  res_list,
vector1< Size > const &  virtual_sugar_res 
)
void protocols::stepwise::setup::check_extra_minimize_res_are_input ( utility::vector1< core::Size > const &  extra_minimize_res,
utility::vector1< core::Size > const &  input_domain_map 
)
void protocols::stepwise::setup::check_working_res ( utility::vector1< Size > const &  working_res,
utility::vector1< Size > const &  input_domain_map,
utility::vector1< Size > const &  sample_res 
)
void protocols::stepwise::setup::cleanup ( pose::Pose pose)
void protocols::stepwise::setup::define_chains ( pose::Pose const &  pose,
vector1< vector1< Size > > &  all_res_in_chain,
vector1< vector1< Size > > &  all_fixed_res_in_chain,
vector1< Size > const &  res_list,
vector1< Size > const &  moveable_res 
)
utility::vector1< core::Size > protocols::stepwise::setup::figure_out_dock_domain_map ( utility::vector1< Size > &  cutpoint_open_in_full_model,
utility::vector1< utility::vector1< Size > > const &  pose_res_lists,
utility::vector1< Size > const &  working_res,
utility::vector1< Size > const &  sample_res,
Size const  nres 
)
utility::vector1< core::Size > protocols::stepwise::setup::figure_out_fixed_domain_map ( utility::vector1< Size > const &  input_domain_map,
utility::vector1< Size > const &  extra_minimize_res 
)
void protocols::stepwise::setup::figure_out_motif_mode ( utility::vector1< Size > &  extra_min_res,
utility::vector1< Size > &  terminal_res,
utility::vector1< Size > const &  working_res,
utility::vector1< Size > const &  input_domain_map,
utility::vector1< Size > const &  cutpoint_open_in_full_model 
)
utility::vector1< core::Size > protocols::stepwise::setup::figure_out_sample_res ( utility::vector1< Size > const &  input_domain_map,
utility::vector1< Size > const &  working_res 
)
utility::vector1< core::Size > protocols::stepwise::setup::figure_out_working_res ( utility::vector1< Size > const &  input_domain_map,
utility::vector1< Size > const &  sample_res 
)
void protocols::stepwise::setup::fill_full_model_info_from_command_line ( pose::Pose pose)
void protocols::stepwise::setup::fill_full_model_info_from_command_line ( vector1< PoseOP > &  pose_ops)
void protocols::stepwise::setup::fill_full_model_info_from_command_line ( pose::Pose pose,
vector1< PoseOP > &  other_pose_ops 
)
void protocols::stepwise::setup::fill_full_model_info_from_command_line ( vector1< Pose * > &  pose_pointers)

References core::pose::full_model_info::CALC_RMS, check_extra_minimize_res_are_input(), check_working_res(), core::pose::full_model_info::CUTPOINT_OPEN, core::pose::Pose::data(), core::pose::full_model_info::DOCK_DOMAIN, core::pose::full_model_info::EXTRA_MINIMIZE, core::pose::full_model_info::EXTRA_MINIMIZE_JUMP, figure_out_dock_domain_map(), figure_out_fixed_domain_map(), figure_out_motif_mode(), figure_out_sample_res(), figure_out_working_res(), core::pose::full_model_info::FIXED_DOMAIN, core::pose::datacache::CacheableDataType::FULL_MODEL_INFO, core::pose::full_model_info::get_chains_from_pdb_info(), get_concatenated_sequence(), get_conventional_chains_and_numbering(), get_cutpoints(), core::pose::full_model_info::get_res_num_from_pdb_info(), core::pose::full_model_info::INPUT_DOMAIN, core::pose::full_model_info::JUMP, core::pose::full_model_info::make_sure_full_model_info_is_setup(), option, parse_out_non_standard_residues(), core::pose::full_model_info::PREFERRED_ROOT, core::sequence::read_fasta_file(), core::pose::full_model_info::RNA_BULGE, core::pose::full_model_info::RNA_SYN_CHI, core::pose::full_model_info::RNA_TERMINAL, core::pose::full_model_info::SAMPLE, basic::datacache::BasicDataCache::set(), setup_fold_trees(), core::pose::Pose::total_residue(), update_jump_res(), core::pose::full_model_info::update_pose_objects_from_full_model_info(), user, and core::pose::full_model_info::WORKING.

Referenced by fill_full_model_info_from_command_line(), get_pdb_with_full_model_info(), and initialize_pose_and_other_poses_from_command_line().

core::Size protocols::stepwise::setup::get_chain ( Size const  i,
vector1< vector1< Size > > const &  all_res_in_chain 
)

References has_value().

Referenced by setup_user_defined_jumps().

std::string protocols::stepwise::setup::get_concatenated_sequence ( vector1< core::sequence::SequenceCOP > const &  fasta_sequences)
void protocols::stepwise::setup::get_conventional_chains_and_numbering ( vector1< core::sequence::SequenceCOP > const &  fasta_sequences,
vector1< char > &  conventional_chains,
vector1< int > &  conventional_numbering 
)
vector1< Size > protocols::stepwise::setup::get_cutpoints ( vector1< core::sequence::SequenceCOP > const &  fasta_sequences,
vector1< char > const &  conventional_chains,
vector1< int > const &  conventional_numbering 
)
void protocols::stepwise::setup::get_other_poses ( utility::vector1< pose::PoseOP > &  other_poses,
utility::vector1< std::string > const &  other_files,
core::chemical::ResidueTypeSetCAP  rsd_set 
)
core::pose::PoseOP protocols::stepwise::setup::get_pdb_and_cleanup ( std::string const  input_file,
core::chemical::ResidueTypeSetCAP  rsd_set 
)
core::pose::PoseOP protocols::stepwise::setup::get_pdb_with_full_model_info ( std::string const  input_file,
core::chemical::ResidueTypeSetCAP  rsd_set 
)
FoldTree protocols::stepwise::setup::get_tree ( pose::Pose const &  pose,
vector1< Size > const &  cuts,
vector1< Size > const &  jump_partners1,
vector1< Size > const &  jump_partners2 
)
FoldTree protocols::stepwise::setup::get_tree ( Size const  nres,
vector1< Size > const &  cuts,
vector1< Size > const &  jump_partners1,
vector1< Size > const &  jump_partners2,
vector1< std::string > const &  jump_atoms1,
vector1< std::string > const &  jump_atoms2 
)
void protocols::stepwise::setup::initialize_native_and_align_pose ( PoseOP native_pose,
PoseOP align_pose,
core::chemical::ResidueTypeSetCAP  rsd_set 
)
core::pose::PoseOP protocols::stepwise::setup::initialize_pose_and_other_poses_from_command_line ( core::chemical::ResidueTypeSetCAP  rsd_set)
bool protocols::stepwise::setup::just_modeling_RNA ( utility::vector1< std::string > const &  fasta_files)
bool protocols::stepwise::setup::looks_like_reference_pose ( utility::vector1< Size > const &  input_domain_map)
std::map< Size, std::string > protocols::stepwise::setup::parse_out_non_standard_residues ( vector1< core::sequence::SequenceOP > &  fasta_sequences)
std::map< core::Size, std::string > protocols::stepwise::setup::parse_out_non_standard_residues ( std::string sequence)
void protocols::stepwise::setup::put_in_cutpoint ( pose::Pose pose,
Size const  i 
)
void protocols::stepwise::setup::setup_fold_trees ( vector1< Pose * > &  pose_pointers,
vector1< Size > &  cutpoint_open_in_full_model,
vector1< Size > &  fixed_domain_map,
vector1< Size > const &  cutpoint_closed,
vector1< Size > const &  extra_minimize_res,
vector1< Size > const &  extra_minimize_jump_res,
vector1< Size > const &  sample_res,
vector1< Size > const &  working_res,
vector1< Size > const &  jump_res,
vector1< Size > const &  preferred_root_res,
vector1< Size > const &  virtual_sugar_res,
FullModelParameters const &  full_model_parameters,
vector1< vector1< Size > > const &  pose_res_lists 
)
void protocols::stepwise::setup::setup_jumps ( core::pose::Pose const &  pose,
vector1< core::Size > &  jump_partners1,
vector1< core::Size > &  jump_partners2,
vector1< std::pair< core::Size, core::Size > > &  chain_connections,
vector1< vector1< core::Size > > const &  all_res_in_chain,
std::pair< vector1< int >, vector1< char > > const &  resnum_and_chain_in_pose 
)
void protocols::stepwise::setup::setup_jumps ( core::pose::Pose const &  pose,
vector1< Size > &  jump_partners1,
vector1< Size > &  jump_partners2,
vector1< std::pair< Size, Size > > &  chain_connections,
vector1< vector1< Size > > const &  all_res_in_chain,
std::pair< vector1< int >, vector1< char > > const &  resnum_and_chain_in_pose 
)
void protocols::stepwise::setup::setup_user_defined_jumps ( vector1< core::Size > const &  jump_res,
vector1< core::Size > &  jump_partners1,
vector1< core::Size > &  jump_partners2,
vector1< std::pair< core::Size, core::Size > > &  chain_connections,
vector1< core::Size > const &  res_list,
vector1< vector1< core::Size > > const &  all_res_in_chain 
)
void protocols::stepwise::setup::setup_user_defined_jumps ( vector1< Size > const &  jump_res,
vector1< Size > &  jump_partners1,
vector1< Size > &  jump_partners2,
vector1< std::pair< Size, Size > > &  chain_connections,
vector1< Size > const &  res_list,
vector1< vector1< Size > > const &  all_res_in_chain 
)
void protocols::stepwise::setup::update_fixed_domain_from_extra_minimize_jump_pairs ( utility::vector1< Size > &  fixed_domain,
pose::Pose const &  pose,
utility::vector1< Size > const &  res_list,
utility::vector1< std::pair< Size, Size > > const &  extra_minimize_jump_pairs 
)
void protocols::stepwise::setup::update_fixed_domain_from_extra_minimize_jump_res ( vector1< Size > &  fixed_domain,
pose::Pose const &  pose,
vector1< Size > const &  res_list,
vector1< Size > const &  extra_minimize_jump_res 
)
void protocols::stepwise::setup::update_jump_res ( utility::vector1< Size > &  jump_res,
utility::vector1< Size > const &  extra_minimize_jump_res 
)
void protocols::stepwise::setup::update_pose_fold_tree ( pose::Pose pose,
vector1< Size > const &  res_list,
vector1< Size > const &  extra_min_res,
vector1< Size > const &  sample_res,
vector1< Size > const &  jump_res,
core::pose::full_model_info::FullModelParameters const &  full_model_parameters 
)