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:

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Collaboration diagram for protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList:

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Public Member Functions
	MatchConstraintFileInfoList (core::chemical::ResidueTypeSetCAP restype_set)

virtual	~MatchConstraintFileInfoList ()

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...

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::ResidueTypeSetCAP	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

Definition at line 343 of file MatchConstraintFileInfo.hh.

Constructor & Destructor Documentation

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

Definition at line 740 of file MatchConstraintFileInfo.cc.

References mcfis_.

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

virtual

Definition at line 747 of file MatchConstraintFileInfo.cc.

Member Function Documentation

void protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::determine_upstream_restypes ( )

protected

goes through all the mcfis and figures out the upstream restypes

Definition at line 815 of file MatchConstraintFileInfo.cc.

References protocols::toolbox::match_enzdes_util::add_relevant_restypes_to_subset(), mcfis_, mcfis_for_restype_, restype_set_, and upstream_restypes_.

Referenced by read_data().

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

Definition at line 792 of file MatchConstraintFileInfo.cc.

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

Definition at line 367 of file MatchConstraintFileInfo.hh.

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

Definition at line 779 of file MatchConstraintFileInfo.cc.

References mcfis_for_restype_.

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

inline

Definition at line 375 of file MatchConstraintFileInfo.hh.

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

Definition at line 751 of file MatchConstraintFileInfo.cc.

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

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

inline

Definition at line 355 of file MatchConstraintFileInfo.hh.

References upstream_restypes_.