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Rosetta
2016.11
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#include <WorkUnit_Sampler.hh>
Public Member Functions | |
WorkUnit_Sampler () | |
virtual void | run ()=0 |
This Work unit doesnt do anything - its just keeps the structures. More... | |
virtual void | init_from_cmd (const core::Size mpi_rank) |
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WorkUnit_SilentStructStore () | |
virtual | ~WorkUnit_SilentStructStore () |
virtual protocols::wum::WorkUnitBaseOP | clone () const |
virtual void | serialize () |
write decoys into serial data store overwritinge whatever was there before. It basically syncs the silent struct store with the derial data More... | |
virtual void | deserialize () |
Make ready for working. More... | |
const protocols::wum::SilentStructStore & | decoys () const |
Accessor for decoy store. More... | |
protocols::wum::SilentStructStore & | decoys () |
Accessor for decoy store. More... | |
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WorkUnitBase () | |
virtual | ~WorkUnitBase () |
virtual void | clear_serial_data () |
Remove all data, make sure that the memory is also cleared, hence the cals to reserve. More... | |
void | print (std::ostream &out, bool verbose=false) const |
Print header information to the stream, single line by default or verbose if verbose is set to true. More... | |
core::Size | id () |
Accessor to the ID of the WorkUnit. More... | |
core::Size | extra_data_1 () |
Accessor to the extra_data_1 and 3 field of the header. More... | |
core::Size | extra_data_2 () |
core::Size | extra_data_3 () |
void | set_extra_data_1 (core::Size const value) |
void | set_extra_data_2 (core::Size const value) |
void | set_extra_data_3 (core::Size const value) |
void | add_blacklist (int mpi_rank) |
Adds to the blacklist. More... | |
void | clear_blacklist () |
Erases the blacklist. More... | |
bool | in_blacklist (int mpi_rank) |
Finds in blacklist, true if is, false if it isn't. More... | |
void | set_options (const std::string &text) |
Accesor to the "options" text field. More... | |
core::Size | get_run_time () |
Returns the differrence between unix start and stop times. More... | |
std::string | get_wu_type () const |
Accessor to header structure, return the WorkUnit Type. More... | |
void | set_wu_type (const std::string &text) |
Accessor to header structure, sets the WorkUnit Type. More... | |
std::string | get_options () const |
Optain the options string from the header. More... | |
virtual core::Size | mem_footprint () const |
Return the memory usage of this WorkUnit. More... | |
core::Size | last_received_from () |
Protected Member Functions | |
core::kinematics::MoveMapOP | get_movemap (core::pose::Pose const &pose, std::string const mode, bool const nonideal) const |
void | store_to_decoys (core::io::silent::SilentStructCOP start_struct, core::pose::Pose const pose, std::string const additional_tag="") |
void | store_to_decoys (core::io::silent::SilentStructCOP start_struct, core::io::silent::SilentStructOP ss, std::string const additional_tag="") |
void | repack (core::pose::Pose &pose, core::scoring::ScoreFunctionOP sfxn) |
void | ramp_minpack_loop2 (core::pose::Pose &pose, utility::vector1< core::Size > const loopres, core::scoring::ScoreFunctionCOP sfxn, bool const nonideal=true, bool const ramp=true, bool const efficient=false, core::Real dist_cut=0.0) |
void | superimpose_to_ref (core::pose::Pose const &pose_ref, core::pose::Pose &pose_work, utility::vector1< core::Size > exclude_res=utility::vector1< core::Size >(0)) const |
core::scoring::ScoreFunctionOP | get_energy (std::string const sfxn_name, bool const softpack=false, core::Real const weight_coord_cst=0.0) const |
void | revert_facts_params () const |
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virtual void | create_unique_id () |
Make a unique number out of Processor Number and unix timestamp ? More... | |
std::string & | serial_data () |
Accessor to the serial data field. More... | |
const std::string & | serial_data () const |
Accessor to the serial data field. More... | |
void | set_run_start () |
Set the unixtime of the start of the execution of this WorkUnit. More... | |
void | set_run_stop () |
Set the unixtime of the stop of the execution of this WorkUnit. More... | |
Additional Inherited Members | |
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WU_Header | header |
The header data. More... | |
core::Size | last_received_from_ |
Contains the serial number of whatever Rank/Node this WU was last receeived from. More... | |
std::vector< int > | blacklist_ |
Contains blacklist of nodes. This data is NOT sent, and is only used on the sending side to determine where not to send a workunit. More... | |
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References core::scoring::cart_bonded, core::scoring::cbeta_smooth, core::scoring::cen_env_smooth, core::scoring::coordinate_constraint, core::scoring::ScoreFunctionFactory::create_score_function(), core::scoring::fa_atr, core::scoring::fa_rep, and core::scoring::pro_close.
Referenced by protocols::mpi_refinement::WorkUnit_CombinePose::run(), protocols::mpi_refinement::WorkUnit_LoopHash::run(), protocols::mpi_refinement::WorkUnit_MD::run(), protocols::mpi_refinement::WorkUnit_FragInsert::run(), protocols::mpi_refinement::WorkUnit_Relax::run(), protocols::mpi_refinement::WorkUnit_KicCloser::run(), and protocols::mpi_refinement::WorkUnit_PartialAbinitio::run().
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References protocols::mpi_refinement::add_movemap_from_loopres(), core::id::D, protocols::mpi_refinement::loopstring_to_loopvector(), core::id::PHI, core::id::THETA, and protocols::mpi_refinement::TR().
Referenced by repack(), protocols::mpi_refinement::WorkUnit_MD::run(), and protocols::mpi_refinement::WorkUnit_NormalMode::run().
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References core::scoring::cart_bonded, core::id::D, core::scoring::fa_rep, protocols::mpi_refinement::get_touched_res(), core::optimization::MinimizerOptions::max_iter(), core::chemical::ResidueType::natoms(), core::pose::Pose::residue_type(), core::optimization::AtomTreeMinimizer::run(), core::optimization::CartesianMinimizer::run(), core::kinematics::MoveMap::set(), core::kinematics::MoveMap::set_bb(), core::kinematics::MoveMap::set_chi(), core::kinematics::MoveMap::set_jump(), protocols::mpi_refinement::setup_packer(), core::id::THETA, and protocols::mpi_refinement::TR().
Referenced by protocols::mpi_refinement::WorkUnit_LoopHash::run(), protocols::mpi_refinement::WorkUnit_FragInsert::run(), protocols::mpi_refinement::WorkUnit_KicCloser::run(), protocols::mpi_refinement::WorkUnit_RamaPerturber::run(), and protocols::mpi_refinement::WorkUnit_PartialAbinitio::run().
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References get_movemap(), and protocols::mpi_refinement::setup_packer().
Referenced by protocols::mpi_refinement::WorkUnit_MD::run(), and protocols::mpi_refinement::WorkUnit_NormalMode::run().
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pure virtual |
This Work unit doesnt do anything - its just keeps the structures.
Reimplemented from protocols::wum::WorkUnit_SilentStructStore.
Implemented in protocols::mpi_refinement::WorkUnit_PartialAbinitio, protocols::mpi_refinement::WorkUnit_RamaPerturber, protocols::mpi_refinement::WorkUnit_KicCloser, protocols::mpi_refinement::WorkUnit_Relax, protocols::mpi_refinement::WorkUnit_FragInsert, protocols::mpi_refinement::WorkUnit_NormalMode, protocols::mpi_refinement::WorkUnit_MD, protocols::mpi_refinement::WorkUnit_CombinePose, protocols::mpi_refinement::WorkUnit_LoopHash, and protocols::mpi_refinement::WorkUnit_bbGauss.
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References protocols::wum::WorkUnit_SilentStructStore::decoys(), and protocols::wum::SilentStructStore::store().
Referenced by protocols::mpi_refinement::WorkUnit_bbGauss::run(), protocols::mpi_refinement::WorkUnit_CombinePose::run(), protocols::mpi_refinement::WorkUnit_LoopHash::run(), protocols::mpi_refinement::WorkUnit_MD::run(), protocols::mpi_refinement::WorkUnit_NormalMode::run(), protocols::mpi_refinement::WorkUnit_FragInsert::run(), protocols::mpi_refinement::WorkUnit_Relax::run(), protocols::mpi_refinement::WorkUnit_KicCloser::run(), protocols::mpi_refinement::WorkUnit_RamaPerturber::run(), and protocols::mpi_refinement::WorkUnit_PartialAbinitio::run().
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References core::conformation::Residue::atom_index(), core::conformation::Residue::has(), core::pose::Pose::residue(), core::scoring::superimpose_pose(), and core::pose::Pose::total_residue().
Referenced by protocols::mpi_refinement::WorkUnit_RamaPerturber::run(), and protocols::mpi_refinement::WorkUnit_PartialAbinitio::run().