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Rosetta
2020.11
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#include <ContactMap.hh>
Public Member Functions | |
ContactMap () | |
Default constructor. More... | |
ContactMap (ContactMap const &) | |
Copy constructor. More... | |
~ContactMap () override | |
Destructor. More... | |
moves::MoverOP | clone () const override |
Return a clone of the Mover object. More... | |
moves::MoverOP | fresh_instance () const override |
Generates a new Mover object freshly created with the default ctor. More... | |
void | parse_my_tag (TagCOP, basic::datacache::DataMap &, protocols::filters::Filters_map const &, moves::Movers_map const &, Pose const &) override |
Processes options specified in xml-file and sets up the ContactMap. More... | |
void | apply (Pose &pose) override |
Process supplied pose. More... | |
void | test_move (Pose &pose) override |
: Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying More... | |
void | set_output_prefix (std::string prefix) |
Setter functions for private class variables. More... | |
void | set_distance_cutoff (core::Real cutoff) |
void | parse_region_string (std::string, core::Size &, core::Size &, Pose const &) |
: Parses region string end sets the boundaries accordingly More... | |
void | reset () |
Resets the movers n_poses_ variable and the counts of all contacts to 0. More... | |
void | write_to_file (std::string filename="") |
Output function that writes the ContactMap to the specified file. More... | |
void | write_to_stream (std::ostream &output_stream) |
void | fill_contacts (core::Size region_begin, core::Size region_end, Pose const &pose) |
Initializes ContactMap within a single region. More... | |
void | fill_contacts (core::Size region_begin, core::Size region_end, core::Size seqpos_ligand, Pose const &pose) |
Initializes ContactMap between a single region and a ligand. More... | |
void | fill_contacts (core::Size region1_begin, core::Size region1_end, core::Size region2_begin, core::Size region2_end, Pose const &pose) |
Initializes ContactMap between two separate regions. More... | |
Contact const & | get_contact (core::Size row, core::Size col) |
Get the contact for a particular row and column The identity contact (the contact of a residue with itself) is shared between all identity contacts. (The last identity contact in region.) More... | |
std::string | get_name () const override |
Each derived class must specify its name. The class name. More... | |
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Mover () | |
virtual MoverOP | create () |
MoverCOP | get_self_ptr () const |
MoverOP | get_self_ptr () |
MoverCAP | get_self_weak_ptr () const |
MoverAP | get_self_weak_ptr () |
Mover (std::string const &type_name) | |
sets the type for a mover; name_ has been removed (2010/05/14) More... | |
virtual bool | reinitialize_for_each_job () const |
Inform the Job Distributor (August '08 vintage) whether this object needs to be freshly regenerated on each use. More... | |
virtual bool | reinitialize_for_new_input () const |
Inform the Job Distributor (August '08 vintage) whether this object needs to be regenerated when the input pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose). More... | |
MoverStatus | get_last_move_status () const |
end parser interface, start Job Distributor interface///////////// More... | |
void | reset_status () |
resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s. More... | |
virtual core::pose::PoseOP | get_additional_output () |
Mechanism by which a mover may return multiple output poses from a single input pose. More... | |
void | set_type (std::string const &setting) |
Set the 'type' string. More... | |
std::string | get_type () const |
void | type (const std::string &type_in) |
Set the 'type' string. More... | |
std::string const & | type () const |
Get the set 'type' string. More... | |
virtual void | set_input_pose (PoseCOP pose) |
setter for poses contained for rms More... | |
virtual void | set_native_pose (PoseCOP pose) |
setter for native poses contained for rms -— we should get rid of this method? it is widely used, but a bit unsafe More... | |
PoseCOP | get_input_pose () const |
PoseCOP | get_native_pose () const |
void | set_current_job (protocols::jobdist::BasicJobCOP job) |
jobdist::BasicJobCOP | get_current_job () const |
virtual void | set_current_tag (std::string const &new_tag) |
std::string | get_current_tag () const |
A tag is a unique identifier used to identify structures produced by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor. More... | |
virtual void | show (std::ostream &output=std::cout) const |
Outputs details about the Mover, including current settings. More... | |
virtual core::Real | last_proposal_density_ratio () |
virtual void | clear_info () |
Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file. More... | |
virtual Strings & | info () |
non-const accessor More... | |
virtual Strings const & | info () const |
const accessor More... | |
virtual bool | mover_provides_citation_info () const |
Does this mover provide information about how to cite it? More... | |
virtual utility::vector1 < basic::citation_manager::CitationCollectionCOP > | provide_citation_info () const |
Provide the citation. More... | |
virtual bool | mover_is_unpublished () const |
Does this mover indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)? More... | |
virtual utility::vector1 < basic::citation_manager::UnpublishedModuleInfoCOP > | provide_authorship_info_for_unpublished () const |
Provide a list of authors and their e-mail addresses, as strings. More... | |
Static Public Member Functions | |
static std::string | mover_name () |
static void | provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd) |
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static std::string | name () |
static void | register_options () |
Overload this static method if you access options within the mover. More... | |
Private Attributes | |
utility::vector1< Contact > | contacts_ |
Container for all AtomPairs included in the ContactMap. More... | |
utility::vector1< core::Size > | output_matrix_ |
Vector that maps the matrix position to the index of the contact in contacts_ Vector of size columns*rows with field(row, column) stored at (row-1)*[#columns] + column. More... | |
utility::vector1< std::string > | column_names_ |
utility::vector1< std::string > | row_names_ |
std::string | output_prefix_ |
core::Size | n_poses_ |
core::Real | distance_cutoff_ |
core::Size | models_per_file_ |
int value after how many models an output file will be generated More... | |
bool | reset_count_ |
bool value indicating whether the reset function will be called after file output More... | |
bool | row_format_ |
bool | distance_matrix_ |
Additional Inherited Members | |
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typedef utility::tag::TagCOP | TagCOP |
typedef core::pose::Pose | Pose |
typedef core::pose::PoseCOP | PoseCOP |
typedef protocols::filters::Filters_map | Filters_map |
typedef std::list< std::string > | Strings |
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void | set_last_move_status (MoverStatus status) |
nonvirtual setter for MoverStatus last_status_. Protected means that only the mover itself will be able to change its own status. The job distributor (august 08 vintage) is aware of status set with this function and will do what the MoverStatus says. More... | |
protocols::contact_map::ContactMap::ContactMap | ( | ) |
Default constructor.
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default |
Copy constructor.
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overridedefault |
Destructor.
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overridevirtual |
Process supplied pose.
Implements protocols::moves::Mover.
References contacts_, protocols::jd2::current_input_tag(), protocols::jd2::current_output_name(), core::kinematics::distance(), distance_cutoff_, distance_matrix_, models_per_file_, n_poses_, output_prefix_, reset(), reset_count_, core::pose::Pose::residue(), write_to_file(), and protocols::kinmatch::xyz().
Referenced by test_move().
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overridevirtual |
Return a clone of the Mover object.
clone is meant to return an OP'ed deep copy of this object. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function.
Reimplemented from protocols::moves::Mover.
void protocols::contact_map::ContactMap::fill_contacts | ( | core::Size | region_begin, |
core::Size | region_end, | ||
Pose const & | pose | ||
) |
Initializes ContactMap within a single region.
References column_names_, contacts_, core::sequence::end, core::chemical::ResidueTypeBase::name1(), core::conformation::Residue::name3(), output_matrix_, core::pose::Pose::residue(), core::pose::Pose::residue_type(), row_names_, and protocols::contact_map::ContactPartner::string_rep().
Referenced by parse_my_tag().
void protocols::contact_map::ContactMap::fill_contacts | ( | core::Size | region_begin, |
core::Size | region_end, | ||
core::Size | seqpos_ligand, | ||
Pose const & | pose | ||
) |
Initializes ContactMap between a single region and a ligand.
References core::conformation::Residue::atom_is_hydrogen(), core::conformation::Residue::atom_name(), core::conformation::Residue::atoms(), column_names_, contacts_, core::sequence::end, core::chemical::ResidueTypeBase::name1(), core::conformation::Residue::name3(), output_matrix_, core::pose::Pose::residue(), core::pose::Pose::residue_type(), row_names_, and protocols::contact_map::ContactPartner::string_rep().
void protocols::contact_map::ContactMap::fill_contacts | ( | core::Size | region1_begin, |
core::Size | region1_end, | ||
core::Size | region2_begin, | ||
core::Size | region2_end, | ||
Pose const & | pose | ||
) |
Initializes ContactMap between two separate regions.
References column_names_, contacts_, core::chemical::ResidueTypeBase::name1(), core::conformation::Residue::name3(), output_matrix_, core::pose::Pose::residue(), core::pose::Pose::residue_type(), row_names_, and protocols::contact_map::ContactPartner::string_rep().
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overridevirtual |
Generates a new Mover object freshly created with the default ctor.
fresh_instance is meant to return a new object of this class, created with the default constructor. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function. This is used by the August 08 job distributor.
Reimplemented from protocols::moves::Mover.
Contact const & protocols::contact_map::ContactMap::get_contact | ( | core::Size | row, |
core::Size | col | ||
) |
Get the contact for a particular row and column The identity contact (the contact of a residue with itself) is shared between all identity contacts. (The last identity contact in region.)
References column_names_, contacts_, and output_matrix_.
Referenced by write_to_stream().
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overridevirtual |
Each derived class must specify its name. The class name.
Implements protocols::moves::Mover.
References mover_name().
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static |
Referenced by get_name(), protocols::contact_map::ContactMapCreator::keyname(), and provide_xml_schema().
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overridevirtual |
Processes options specified in xml-file and sets up the ContactMap.
Reimplemented from protocols::moves::Mover.
References distance_cutoff_, distance_matrix_, fill_contacts(), models_per_file_, output_prefix_, parse_region_string(), reset_count_, row_format_, set_distance_cutoff(), set_output_prefix(), and core::pose::Pose::size().
void protocols::contact_map::ContactMap::parse_region_string | ( | std::string | region_def, |
core::Size & | region_begin, | ||
core::Size & | region_end, | ||
Pose const & | pose | ||
) |
: Parses region string end sets the boundaries accordingly
Parses region definition string end sets the boundaries accordingly.
: Possible formats for the region definition are "<int seqpos>" (e.g '12'), "<int begin>-<int end>" (e.g. '1-10') or "<char chainID>"(e.g. 'A')
References core::conformation::Conformation::chain_begin(), core::conformation::Conformation::chain_end(), core::pose::Pose::conformation(), core::pose::get_chain_id_from_chain(), and core::pose::Pose::size().
Referenced by parse_my_tag().
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static |
References mover_name(), and protocols::moves::xsd_type_definition_w_attributes().
Referenced by protocols::contact_map::ContactMapCreator::provide_xml_schema().
void protocols::contact_map::ContactMap::reset | ( | void | ) |
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inline |
References distance_cutoff_.
Referenced by parse_my_tag().
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inline |
Setter functions for private class variables.
References output_prefix_.
Referenced by parse_my_tag().
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inlineoverridevirtual |
: Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying
Reimplemented from protocols::moves::Mover.
References apply().
void protocols::contact_map::ContactMap::write_to_file | ( | std::string | filename = "" | ) |
Output function that writes the ContactMap to the specified file.
References n_poses_, core::conformation::membrane::out, output_prefix_, and write_to_stream().
Referenced by apply().
void protocols::contact_map::ContactMap::write_to_stream | ( | std::ostream & | output_stream | ) |
References column_names_, contacts_, distance_cutoff_, get_contact(), n_poses_, row_format_, row_names_, and protocols::contact_map::Contact::string_rep().
Referenced by write_to_file().
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private |
Referenced by fill_contacts(), get_contact(), and write_to_stream().
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private |
Container for all AtomPairs included in the ContactMap.
Referenced by apply(), fill_contacts(), get_contact(), reset(), and write_to_stream().
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private |
Referenced by apply(), parse_my_tag(), set_distance_cutoff(), and write_to_stream().
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private |
Referenced by apply(), and parse_my_tag().
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private |
int value after how many models an output file will be generated
Referenced by apply(), and parse_my_tag().
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private |
Referenced by apply(), reset(), write_to_file(), and write_to_stream().
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private |
Vector that maps the matrix position to the index of the contact in contacts_ Vector of size columns*rows with field(row, column) stored at (row-1)*[#columns] + column.
Referenced by fill_contacts(), and get_contact().
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private |
Referenced by apply(), parse_my_tag(), set_output_prefix(), and write_to_file().
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private |
bool value indicating whether the reset function will be called after file output
Referenced by apply(), and parse_my_tag().
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private |
Referenced by parse_my_tag(), and write_to_stream().
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private |
Referenced by fill_contacts(), and write_to_stream().