PBlockShell Class Reference

#include <PBlockShell.h>

List of all members.

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Detailed Description

Encapsulates data common to all blocks.

Public Member Functions
	PBlockShell (const string &name, const string &type)
void	addAtom (const string &id, const string &name, Vector3 relativePosition)
void	addBond (const string &id1, const string &id2, bool isDOF)
void	addBond (const PBondShell &pbs)
string	getName () const
string	getType () const
vector< PBondShell > *	getBonds ()
StringMap *	getAtoms ()
PAtomPositionsSpec *	getDefaultPositions ()

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Constructor & Destructor Documentation

PBlockShell::PBlockShell	(	const string &	name,
		const string &	type
	)

Constructs a new PBlockShell with the given name and type (such as backbone or sidechain).

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Member Function Documentation

void PBlockShell::addAtom	(	const string &	id,
		const string &	name,
		Vector3	relativePosition
	)

Adds an atom to this block: id is the atom's unique identifier within the block (CA, CB, CG, etc.) whereas name is the type of atom (C, N, O, etc.) to add.

void PBlockShell::addBond	(	const string &	id1,
		const string &	id2,
		bool	isDOF
	)

Adds a bond to this block. id1 and id2 specify the identifiers of the bonded atoms. isDOF is true if this bond is a degree of freedom, false otherwise.

void PBlockShell::addBond

(

const PBondShell &

pbs

)

Adds the specified PBondShell to this block.

string PBlockShell::getName

(

)

const [inline]

Returns the block's name.

string PBlockShell::getType

(

)

const [inline]

Returns the block's type.

vector<PBondShell>* PBlockShell::getBonds

(

)

[inline]

Returns the list of bonds in this block.

StringMap* PBlockShell::getAtoms

(

)

[inline]

Returns the map of atom names to atom types for this PBlockShell.

PAtomPositionsSpec* PBlockShell::getDefaultPositions

(

)

[inline]

Returns the map of default positions for atoms in this PBlockShell.

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

• src/core/PBlockShell.h
• src/core/PBlock.cc

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