Rosetta Protocols  2014.35
Public Member Functions | Static Public Attributes | Private Member Functions | Private Attributes | List of all members
protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD Class Reference

#include <MPIPool_ConvergenceCheck.hh>

Public Member Functions

 MPIPool_RMSD (std::string silent_file)
 
void send_update (int const receiving_rank, int const message_type)
 
void field_message (int &sending_rank, int &message_type)
 
void farray_to_string (ObjexxFCL::FArray2D< double > &xyz, std::string &string)
 
void string_to_farray (ObjexxFCL::FArray2D< double > &xyz, std::string &string, int xyz_u1, int xyz_u2)
 
void set_transition_threshold (core::Real threshold)
 
void set_discovered_out (std::string new_out)
 
std::string get_discovered_out ()
 
bool trajectories_finished ()
 
void finalize ()
 
void master_go ()
 
bool is_master_node ()
 
core::Size evaluate_and_add (core::pose::Pose const &pose, std::string &best_decoy, core::Real &best_rmsd, core::Real transition_threshold)
 
- Public Member Functions inherited from protocols::canonical_sampling::mc_convergence_checks::Pool_RMSD
 Pool_RMSD (std::string silent_file)
 
 Pool_RMSD ()
 
virtual ~Pool_RMSD ()
 
core::Size evaluate (core::pose::Pose const &, std::string &best_decoy, core::Real &best_rmsd) const
 return position in pool for the best_decoy More...
 
core::Size evaluate (core::io::silent::SilentStruct const &, std::string &best_decoy, core::Real &best_rmsd) const
 
core::Size size () const
 
void add (core::io::silent::SilentStruct const &, std::string new_tag="keep_silent_tag")
 
void add (core::pose::Pose const &, std::string new_tag)
 
void get (core::Size index, ObjexxFCL::FArray2D_double &result)
 
std::stringget_tag (core::Size index)
 
void pop_back ()
 
void clear ()
 
void set_reserve_size (int max_size)
 
core::Size evaluate_and_add (ObjexxFCL::FArray2D_double &coords, std::string &best_decoy, core::Real &best_rmsd, core::Real transition_threshold)
 
core::Size evaluate (ObjexxFCL::FArray2D_double &, std::string &best_decoy, core::Real &best_rmsd) const
 
core::Size evaluate (ObjexxFCL::FArray2D_double &, std::string &best_decoy, core::Real &best_rmsd, core::Size index) const
 
void add (ObjexxFCL::FArray2D_double const &, core::Size nres, std::string new_tag)
 
void set_excluded_residues (utility::vector1< core::Size > const &excluded_residues)
 

Static Public Attributes

static core::Size master_node_
 

Private Member Functions

void initialize ()
 
void increment_pool_size (core::Real new_structures)
 
void send_newest_xyz (core::Size num_to_get, int const receiving_rank)
 
void send_xyz (ObjexxFCL::FArray2D< double > &xyz, std::string &tag, core::Size rank)
 
core::Size get_pool_diff (core::Size rank)
 
void receive_newest_xyz (core::Size num_to_get, int const sending_rank)
 
void receive_xyz (ObjexxFCL::FArray2D< double > &xyz, std::string &tag, core::Size rank)
 
void send_accepted (bool truefalse, core::Size rank)
 
bool receive_is_accepted (core::Size rank)
 

Private Attributes

core::Size trajectories_finished_
 
core::Size pool_size_
 
core::Size new_structures_
 
core::Size rank_
 
core::Size npes_
 
core::Real transition_threshold_
 
std::string new_decoys_out_
 

Additional Inherited Members

- Protected Member Functions inherited from protocols::canonical_sampling::mc_convergence_checks::Pool_RMSD
core::Size natom () const
 
ObjexxFCL::FArray3D_double const & coords () const
 
std::string const & tag (core::Size index) const
 

Constructor & Destructor Documentation

protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::MPIPool_RMSD ( std::string  silent_file)

Member Function Documentation

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::evaluate_and_add ( core::pose::Pose const &  pose,
std::string best_decoy,
core::Real best_rmsd,
core::Real  transition_threshold 
)
virtual
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::farray_to_string ( ObjexxFCL::FArray2D< double > &  xyz,
std::string string 
)
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::field_message ( int sending_rank,
int message_type 
)
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::finalize ( )
virtual
std::string protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::get_discovered_out ( )
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::get_pool_diff ( core::Size  rank)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::increment_pool_size ( core::Real  new_structures)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::initialize ( )
private
bool protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::is_master_node ( )
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::master_go ( )
bool protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::receive_is_accepted ( core::Size  rank)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::receive_newest_xyz ( core::Size  num_to_get,
int const  sending_rank 
)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::receive_xyz ( ObjexxFCL::FArray2D< double > &  xyz,
std::string tag,
core::Size  rank 
)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::send_accepted ( bool  truefalse,
core::Size  rank 
)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::send_newest_xyz ( core::Size  num_to_get,
int const  receiving_rank 
)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::send_update ( int const  receiving_rank,
int const  message_type 
)

void register_options();

void set_defaults_from_cmdline();

void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::send_xyz ( ObjexxFCL::FArray2D< double > &  xyz,
std::string tag,
core::Size  rank 
)
private
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::set_discovered_out ( std::string  new_out)
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::set_transition_threshold ( core::Real  threshold)
void protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::string_to_farray ( ObjexxFCL::FArray2D< double > &  xyz,
std::string string,
int  xyz_u1,
int  xyz_u2 
)
bool protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::trajectories_finished ( )

void broadcast_new_coords( ObjexxFCL::FArray2D<double>& xyz, std::string& tag );

Member Data Documentation

core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::master_node_
static
std::string protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::new_decoys_out_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::new_structures_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::npes_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::pool_size_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::rank_
private
core::Size protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::trajectories_finished_
private
core::Real protocols::canonical_sampling::mc_convergence_checks::MPIPool_RMSD::transition_threshold_
private

The documentation for this class was generated from the following file: