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>

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

Constructor & Destructor Documentation

protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::MatchConstraintFileInfoList

(

core::chemical::ResidueTypeSetCAP

restype_set

)

References mcfis_.

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

virtual

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

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

References begin, 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_, and utility_exit_with_message.

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 determine_upstream_restypes(), 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

Referenced by determine_upstream_restypes(), inverse_rotamers_against_residue(), MatchConstraintFileInfoList(), mcfi(), num_mcfis(), and read_data().

std::map< core::chemical::ResidueTypeCOP, utility::vector1< MatchConstraintFileInfoCOP > > protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::mcfis_for_restype_

private

Referenced by determine_upstream_restypes(), and mcfis_for_upstream_restype().

core::chemical::ResidueTypeSetCAP protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::restype_set_

private

Referenced by determine_upstream_restypes(), and read_data().

utility::vector1< core::chemical::ResidueTypeCOP > protocols::toolbox::match_enzdes_util::MatchConstraintFileInfoList::upstream_restypes_

private

Referenced by determine_upstream_restypes(), and upstream_restypes().

---

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

• src/protocols/toolbox/match_enzdes_util/MatchConstraintFileInfo.hh
• src/protocols/toolbox/match_enzdes_util/MatchConstraintFileInfo.cc