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protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList Class Reference

a simple container class to contain several MatchConstraintFileInfo instances. this can also query the MatchConstraintFileInfos for common upstream restypes and put all their geomsamples into one list More...

#include <MatchConstraintFileInfo.hh>

Inheritance diagram for protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList:
Inheritance graph
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Public Member Functions

 MatchConstraintFileInfoList (core::chemical::ResidueTypeSetCOP restype_set)
 
 ~MatchConstraintFileInfoList () override
 
utility::vector1
< core::chemical::ResidueTypeCOP >
const & 
upstream_restypes () const
 
utility::vector1
< MatchConstraintFileInfoCOP >
const & 
mcfis_for_upstream_restype (core::chemical::ResidueTypeCOP restype) const
 
MatchConstraintFileInfoCOP mcfi (core::Size which_mcfi) const
 
core::Size num_mcfis () const
 
bool read_data (utility::io::izstream &data)
 data reading routine More...
 
void add_mcfi (MatchConstraintFileInfoOP mcfi)
 
std::list
< core::conformation::ResidueCOP
inverse_rotamers_against_residue (core::Size const target_template, core::conformation::ResidueCOP target_conf) const
 function that takes all rotamers for the ResidueType(s) that interact with the target residues and places them according according to the geometry specified More...
 

Protected Member Functions

void determine_upstream_restypes ()
 goes through all the mcfis and figures out the upstream restypes More...
 

Private Attributes

utility::vector1
< MatchConstraintFileInfoOP
mcfis_
 
utility::vector1
< core::chemical::ResidueTypeCOP
upstream_restypes_
 
std::map
< core::chemical::ResidueTypeCOP,
utility::vector1
< MatchConstraintFileInfoCOP > > 
mcfis_for_restype_
 
core::chemical::ResidueTypeSetCOP restype_set_
 

Detailed Description

a simple container class to contain several MatchConstraintFileInfo instances. this can also query the MatchConstraintFileInfos for common upstream restypes and put all their geomsamples into one list

Constructor & Destructor Documentation

protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::MatchConstraintFileInfoList ( core::chemical::ResidueTypeSetCOP  restype_set)

References mcfis_.

protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::~MatchConstraintFileInfoList ( )
overridedefault

Member Function Documentation

void protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::add_mcfi ( MatchConstraintFileInfoOP  mcfi)

References determine_upstream_restypes(), and mcfis_.

Referenced by read_data().

void protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::determine_upstream_restypes ( )
protected
std::list< core::conformation::ResidueCOP > protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::inverse_rotamers_against_residue ( core::Size const  target_template,
core::conformation::ResidueCOP  target_conf 
) const

function that takes all rotamers for the ResidueType(s) that interact with the target residues and places them according according to the geometry specified

References core::sequence::end, mcfis_, and protocols::toolbox::match_enzdes_util::tr().

MatchConstraintFileInfoCOP protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::mcfi ( core::Size  which_mcfi) const
inline

References mcfis_.

Referenced by read_data().

utility::vector1< MatchConstraintFileInfoCOP > const & protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::mcfis_for_upstream_restype ( core::chemical::ResidueTypeCOP  restype) const

References mcfis_for_restype_.

core::Size protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::num_mcfis ( ) const
inline

References mcfis_.

bool protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::read_data ( utility::io::izstream &  data)

data reading routine

temporary implementation for now, only one MCFI supported

References add_mcfi(), mcfi(), mcfis_, and restype_set_.

utility::vector1< core::chemical::ResidueTypeCOP > const& protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::upstream_restypes ( ) const
inline

References upstream_restypes_.

Member Data Documentation

utility::vector1< MatchConstraintFileInfoOP > protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::mcfis_
private
std::map< core::chemical::ResidueTypeCOP, utility::vector1< MatchConstraintFileInfoCOP > > protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::mcfis_for_restype_
private
core::chemical::ResidueTypeSetCOP protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::restype_set_
private
utility::vector1< core::chemical::ResidueTypeCOP > protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::upstream_restypes_
private

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