Rosetta 3.4
Public Member Functions | Static Public Member Functions
core::import_pose::atom_tree_diffs::AtomTreeDiff Class Reference

An object wrapper for reading atom_tree_diff files, complete with embedded reference structures. More...

#include <atom_tree_diff.hh>

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List of all members.

Public Member Functions

 AtomTreeDiff ()
 AtomTreeDiff (std::string filename)
virtual ~AtomTreeDiff ()
bool has_ref_pose (std::string const &tag) const
 returns true if a reference struct with the given tag is present
bool has_tag (std::string const &tag) const
 True if a (non-reference) structure with the given tag is present in the file.
bool has_ref_tag (std::string const &tag) const
ScoresPairList const & scores () const
 Return list of (pose tag, score sets) pairs for all poses, in file order.
void read_pose (std::string const &tag, core::pose::Pose &pose_out)
 Reads the pose data from file and reconstructs the complete pose.
void read_pose (std::string const &tag, core::pose::Pose &pose_out, core::pose::Pose const &ref_pose)
 Reads the pose data from file and reconstructs the complete pose, using the supplied reference pose.
void read_file (std::string filename)
core::pose::PoseCOP ref_pose_for (std::string const &tag)
 Returns the default reference pose for the given tag. Fails if none is available.
core::pose::PoseOPs const & all_ref_poses () const
 Allows access to and mutation of (!) the references poses stored in this file. Use with caution.
RefTags const & get_ref_tags () const
TagScoreMap const & get_tag_score_map () const
int count (std::string const &tag) const

Static Public Member Functions

static void sort_by (std::string const &score_name, ScoresPairList &scores, bool descending=false)
 Utility function for selecting subsets of structures by score.

Detailed Description

An object wrapper for reading atom_tree_diff files, complete with embedded reference structures.

Only works with uncompressed files, because we have to be able to to random access (seekg) to pull out single structures in random order.


Constructor & Destructor Documentation

core::import_pose::atom_tree_diffs::AtomTreeDiff::AtomTreeDiff ( )
core::import_pose::atom_tree_diffs::AtomTreeDiff::AtomTreeDiff ( std::string  filename)

References read_file().

core::import_pose::atom_tree_diffs::AtomTreeDiff::~AtomTreeDiff ( ) [virtual]

Member Function Documentation

core::pose::PoseOPs const& core::import_pose::atom_tree_diffs::AtomTreeDiff::all_ref_poses ( ) const [inline]

Allows access to and mutation of (!) the references poses stored in this file. Use with caution.

This exists to allow setup on stored reference poses for properties that don't get saved/restored in PDB format, like covalent constraints for enzyme design.

int core::import_pose::atom_tree_diffs::AtomTreeDiff::count ( std::string const &  tag) const [inline]
RefTags const& core::import_pose::atom_tree_diffs::AtomTreeDiff::get_ref_tags ( ) const [inline]
TagScoreMap const& core::import_pose::atom_tree_diffs::AtomTreeDiff::get_tag_score_map ( ) const [inline]
bool core::import_pose::atom_tree_diffs::AtomTreeDiff::has_ref_pose ( std::string const &  tag) const

returns true if a reference struct with the given tag is present

bool core::import_pose::atom_tree_diffs::AtomTreeDiff::has_ref_tag ( std::string const &  tag) const
bool core::import_pose::atom_tree_diffs::AtomTreeDiff::has_tag ( std::string const &  tag) const

True if a (non-reference) structure with the given tag is present in the file.

void core::import_pose::atom_tree_diffs::AtomTreeDiff::read_file ( std::string  filename)
void core::import_pose::atom_tree_diffs::AtomTreeDiff::read_pose ( std::string const &  tag,
core::pose::Pose pose_out,
core::pose::Pose const &  ref_pose 
)

Reads the pose data from file and reconstructs the complete pose, using the supplied reference pose.

References core::import_pose::atom_tree_diffs::header_from_atom_tree_diff(), and core::import_pose::atom_tree_diffs::pose_from_atom_tree_diff().

void core::import_pose::atom_tree_diffs::AtomTreeDiff::read_pose ( std::string const &  tag,
core::pose::Pose pose_out 
)

Reads the pose data from file and reconstructs the complete pose.

core::pose::PoseCOP core::import_pose::atom_tree_diffs::AtomTreeDiff::ref_pose_for ( std::string const &  tag)

Returns the default reference pose for the given tag. Fails if none is available.

ScoresPairList const& core::import_pose::atom_tree_diffs::AtomTreeDiff::scores ( ) const [inline]

Return list of (pose tag, score sets) pairs for all poses, in file order.

Referenced by read_file(), and protocols::ligand_docking::select_best_poses().

void core::import_pose::atom_tree_diffs::AtomTreeDiff::sort_by ( std::string const &  score_name,
ScoresPairList scores,
bool  descending = false 
) [static]

Utility function for selecting subsets of structures by score.

Referenced by protocols::ligand_docking::select_best_poses().


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