HeuristicBuilder Class Reference

#include <heuristic_builder.hh>

Inherits ost::conop::Builder.

Public Member Functions
	HeuristicBuilder ()
virtual	~HeuristicBuilder ()
virtual void	AssignTorsions (const mol::ChainHandle &ch)
virtual void	ConnectAtomsOfResidue (const mol::ResidueHandle &rh)
virtual bool	IsResidueComplete (const mol::ResidueHandle &rh)
virtual void	ConnectResidueToPrev (const mol::ResidueHandle &rh, const mol::ResidueHandle &prev)
virtual void	AssignTorsionsToResidue (const mol::ResidueHandle &residue)
virtual void	FillResidueProps (mol::ResidueHandle residue)
virtual void	ConnectResidueToNext (const mol::ResidueHandle &rh, const mol::ResidueHandle &next)
std::pair < detail::ConnResEntry, bool >	LookupResEntry (const mol::ResidueKey &key)
virtual void	FillAtomProps (mol::AtomHandle atom)
Protected Member Functions
void	ConnectivityFromAtomNames (const mol::ResidueHandle &res, detail::ConnResEntry &centry, mol::AtomHandleList &unknown_atoms)

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Detailed Description

Definition at line 77 of file heuristic_builder.hh.

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Constructor & Destructor Documentation

HeuristicBuilder

(

)

virtual ~HeuristicBuilder

(

)

[virtual]

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Member Function Documentation

virtual void AssignTorsions

(

const mol::ChainHandle &

ch

)

[virtual]

assign named torsions to a complete chain

Reimplemented from Builder.

virtual void AssignTorsionsToResidue

(

const mol::ResidueHandle &

residue

)

[virtual]

assign named torsions to single residue

Reimplemented from Builder.

virtual void ConnectAtomsOfResidue

(

const mol::ResidueHandle &

rh

)

[virtual]

connect by using information in the heuristic connectivity table.

Reimplemented from Builder.

void ConnectivityFromAtomNames	(	const mol::ResidueHandle &	res,
		detail::ConnResEntry &	centry,
		mol::AtomHandleList &	unknown_atoms
	)			[protected]

virtual void ConnectResidueToNext	(	const mol::ResidueHandle &	rh,
		const mol::ResidueHandle &	next
	)			[virtual]

connect to next residue in chain.

Reimplemented from Builder.

virtual void ConnectResidueToPrev	(	const mol::ResidueHandle &	rh,
		const mol::ResidueHandle &	prev
	)			[virtual]

connect to previous residue in chain.

Reimplemented from Builder.

virtual void FillAtomProps

(

mol::AtomHandle

atom

)

[virtual]

Reimplemented from Builder.

virtual void FillResidueProps

(

mol::ResidueHandle

residue

)

[virtual]

Assign (correct) residue properties.

Assign chemical class of the residue and one letter code.

Reimplemented from Builder.

virtual bool IsResidueComplete

(

const mol::ResidueHandle &

rh

)

[virtual]

Check whether the residue has all atoms it is supposed to have.

Todo:

Add hydrogen flag

Reimplemented from Builder.

std::pair<detail::ConnResEntry,bool> LookupResEntry

(

const mol::ResidueKey &

key

)

get connectivity table for residues

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

• stage/include/ost/conop/heuristic_builder.hh