Rosetta 3.4
Public Member Functions | Static Public Member Functions
protocols::toolbox::match_enzdes_util::EnzConstraintParameters Class Reference

class that holds all the parameters for one specific constraint More...

#include <EnzConstraintParameters.hh>

Inheritance diagram for protocols::toolbox::match_enzdes_util::EnzConstraintParameters:
Inheritance graph
[legend]
Collaboration diagram for protocols::toolbox::match_enzdes_util::EnzConstraintParameters:
Collaboration graph
[legend]

List of all members.

Public Member Functions

void set_mcfi (toolbox::match_enzdes_util::MatchConstraintFileInfoCOP mcfi)
 EnzConstraintParameters ()
 EnzConstraintParameters (core::Size cst_block, core::chemical::ResidueTypeSetCAP src_restype_set, EnzConstraintIOCAP src_enz_io)
 EnzConstraintParameters (EnzConstraintParameters const &other)
 copy constructor
 ~EnzConstraintParameters ()
void show_definitions () const
void generate_pose_specific_data (core::pose::Pose &pose, core::scoring::ScoreFunctionCOP scofx) const
bool is_empty () const
bool is_covalent () const
bool missing_in_pose (core::pose::Pose const &pose) const
core::Size cst_block () const
 function that takes all rotamers for the ResidueType(s) of the residue that's missing in the pose and places them according to the geometry specified in the mcfi
void set_cst_block (core::Size cst_block)
bool update_pdb_remarks (core::pose::Pose &pose) const
 updates the pdb remarks according to what is in the EnzCstTemplateRes member data. returns false in case any error occured
EnzConstraintIOCAP enz_io () const
EnzCstTemplateResOP nonconst_resA ()
EnzCstTemplateResOP nonconst_resB ()
EnzCstTemplateResCOP resA () const
EnzCstTemplateResCOP resB () const
EnzCstTemplateResCOP get_missing_template_res (core::pose::Pose const &pose) const
EnzCstTemplateResCOP get_missing_template_other_res (core::pose::Pose const &pose) const
std::set< std::string > allowed_res_name3_at_position (core::pose::Pose const &pose, core::Size seqpos) const
 all residue names specified in the cstfile returns an empty set if the constraints don't apply to the specifed position
void set_external_position_for_resA (core::Size pos)
void set_external_position_for_resB (core::Size pos)
void remove_covalent_connections_from_pose (core::pose::Pose &pose) const
void remap_resid (core::id::SequenceMapping const &smap)

Static Public Member Functions

static
core::scoring::constraints::FuncOP 
convert_GeomSampleInfo_to_FuncOP (toolbox::match_enzdes_util::GeomSampleInfoCOP gsi, core::Real &ideal_val)

Detailed Description

class that holds all the parameters for one specific constraint


Constructor & Destructor Documentation

protocols::toolbox::match_enzdes_util::EnzConstraintParameters::EnzConstraintParameters ( )
protocols::toolbox::match_enzdes_util::EnzConstraintParameters::EnzConstraintParameters ( core::Size  cst_block,
core::chemical::ResidueTypeSetCAP  src_restype_set,
EnzConstraintIOCAP  src_enz_io 
)
protocols::toolbox::match_enzdes_util::EnzConstraintParameters::EnzConstraintParameters ( EnzConstraintParameters const &  other)

copy constructor

WARNING: currently this probably doesn't copy the functions or active pose constraints

protocols::toolbox::match_enzdes_util::EnzConstraintParameters::~EnzConstraintParameters ( )

Member Function Documentation

std::set< std::string > protocols::toolbox::match_enzdes_util::EnzConstraintParameters::allowed_res_name3_at_position ( core::pose::Pose const &  pose,
core::Size  seqpos 
) const

all residue names specified in the cstfile returns an empty set if the constraints don't apply to the specifed position

References protocols::toolbox::match_enzdes_util::get_enzdes_observer().

core::scoring::constraints::FuncOP protocols::toolbox::match_enzdes_util::EnzConstraintParameters::convert_GeomSampleInfo_to_FuncOP ( toolbox::match_enzdes_util::GeomSampleInfoCOP  gsi,
core::Real ideal_val 
) [static]
core::Size protocols::toolbox::match_enzdes_util::EnzConstraintParameters::cst_block ( ) const [inline]

function that takes all rotamers for the ResidueType(s) of the residue that's missing in the pose and places them according to the geometry specified in the mcfi

Referenced by set_cst_block(), and update_pdb_remarks().

EnzConstraintIOCAP protocols::toolbox::match_enzdes_util::EnzConstraintParameters::enz_io ( ) const [inline]
void protocols::toolbox::match_enzdes_util::EnzConstraintParameters::generate_pose_specific_data ( core::pose::Pose pose,
core::scoring::ScoreFunctionCOP  scofx 
) const
EnzCstTemplateResCOP protocols::toolbox::match_enzdes_util::EnzConstraintParameters::get_missing_template_other_res ( core::pose::Pose const &  pose) const
EnzCstTemplateResCOP protocols::toolbox::match_enzdes_util::EnzConstraintParameters::get_missing_template_res ( core::pose::Pose const &  pose) const
bool protocols::toolbox::match_enzdes_util::EnzConstraintParameters::is_covalent ( ) const [inline]
bool protocols::toolbox::match_enzdes_util::EnzConstraintParameters::is_empty ( ) const [inline]
bool protocols::toolbox::match_enzdes_util::EnzConstraintParameters::missing_in_pose ( core::pose::Pose const &  pose) const
EnzCstTemplateResOP protocols::toolbox::match_enzdes_util::EnzConstraintParameters::nonconst_resA ( )
EnzCstTemplateResOP protocols::toolbox::match_enzdes_util::EnzConstraintParameters::nonconst_resB ( )
void protocols::toolbox::match_enzdes_util::EnzConstraintParameters::remap_resid ( core::id::SequenceMapping const &  smap)
void protocols::toolbox::match_enzdes_util::EnzConstraintParameters::remove_covalent_connections_from_pose ( core::pose::Pose pose) const
EnzCstTemplateResCOP protocols::toolbox::match_enzdes_util::EnzConstraintParameters::resA ( ) const

Referenced by update_pdb_remarks().

EnzCstTemplateResCOP protocols::toolbox::match_enzdes_util::EnzConstraintParameters::resB ( ) const

Referenced by update_pdb_remarks().

void protocols::toolbox::match_enzdes_util::EnzConstraintParameters::set_cst_block ( core::Size  cst_block) [inline]

References cst_block().

void protocols::toolbox::match_enzdes_util::EnzConstraintParameters::set_external_position_for_resA ( core::Size  pos)
void protocols::toolbox::match_enzdes_util::EnzConstraintParameters::set_external_position_for_resB ( core::Size  pos)
void protocols::toolbox::match_enzdes_util::EnzConstraintParameters::set_mcfi ( toolbox::match_enzdes_util::MatchConstraintFileInfoCOP  mcfi)
void protocols::toolbox::match_enzdes_util::EnzConstraintParameters::show_definitions ( ) const
bool protocols::toolbox::match_enzdes_util::EnzConstraintParameters::update_pdb_remarks ( core::pose::Pose pose) const

The documentation for this class was generated from the following files:
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines