Minimalistic pdb parser. More...

#include <PDB.h>

Public Member Functions
bool	read (const std::string &file, bool naturalUnits, double scale)
	Read the pdb from a file, scaling positions by a factor scale. More...

bool	readFromFilepointer (FILE *fp, bool naturalUnits, double scale)
	Read from a file pointer. More...

const std::vector< Vector > &	getPositions () const
	Access to the position array. More...

const std::vector< double > &	getOccupancy () const
	Access to the occupancy array. More...

const std::vector< double > &	getBeta () const
	Access to the beta array. More...

void	setArgKeyword (const std::string &new_args)
	This is used to set the keyword ARG - this is so we we can use a1. More...

const std::vector< std::string > &	getRemark () const
	Access to the lines of REMARK. More...

const std::vector< AtomNumber > &	getAtomNumbers () const
	Access to the indexes. More...

unsigned	size () const
	Returns the number of atoms. More...

void	getChainNames (std::vector< std::string > &chains) const
	Get the names of all the chains in the pdb file. More...

void	getResidueRange (const std::string &chainname, unsigned &res_start, unsigned &res_end, std::string &errmsg) const
	Get the residues in each of the chains. More...

void	getAtomRange (const std::string &chainname, AtomNumber &a_start, AtomNumber &a_end, std::string &errmsg) const
	Get the atoms in each of the chains. More...

std::string	getChainID (const unsigned &resnumber) const
	Get the chain ID that a particular residue is a part of. More...

std::string	getAtomName (AtomNumber a) const
	return the name of a specific atom More...

unsigned	getResidueNumber (AtomNumber a) const
	return the residue number for a specific atom More...

std::string	getResidueName (AtomNumber a) const
	return the residue name for a specific atom More...

std::string	getResidueName (const unsigned &resnum) const
	get the name of the resnum'th residue More...

bool	checkForResidue (const std::string &name) const
	Check if any of the residues are named name. More...

bool	checkForAtom (const std::string &name) const
	Check if any of the atoms are named atom. More...

AtomNumber	getNamedAtomFromResidue (const std::string &aname, const unsigned &resnum) const
	Return the atom named aname from residue number resnum. More...

const std::vector< unsigned > &	getAtomBlockEnds () const
	Get the extents of the blocks containing the atoms. More...

unsigned	getNumberOfAtomBlocks () const
	Get the number of blocks of atoms in the pdb. More...

Private Attributes
std::vector< unsigned >	block_ends

std::vector< std::string >	atomsymb

std::vector< std::string >	chain

std::vector< unsigned >	residue

std::vector< Vector >	positions

std::vector< double >	occupancy

std::vector< double >	beta

std::vector< std::string >	remark

std::vector< AtomNumber >	numbers

std::map< AtomNumber, unsigned >	number2index

std::vector< std::string >	residuenames

Friends
Log &	operator<< (Log &ostr, const PDB &pdb)
	use the log to dump information More...

Detailed Description

Minimalistic pdb parser.

Contain positions, atomic indexes, occupancy and beta. We should also add other info (e.g. residue name etc).

Member Function Documentation

bool PLMD::PDB::checkForAtom ( const std::string & name ) const

Check if any of the atoms are named atom.

bool PLMD::PDB::checkForResidue ( const std::string & name ) const

Check if any of the residues are named name.

const std::vector< unsigned > & PLMD::PDB::getAtomBlockEnds ( ) const

Get the extents of the blocks containing the atoms.

std::string PLMD::PDB::getAtomName ( AtomNumber a ) const

return the name of a specific atom

const std::vector< AtomNumber > & PLMD::PDB::getAtomNumbers ( ) const

Access to the indexes.

void PLMD::PDB::getAtomRange	(	const std::string &	chainname,
		AtomNumber &	a_start,
		AtomNumber &	a_end,
		std::string &	errmsg
	)		const

Get the atoms in each of the chains.

const std::vector< double > & PLMD::PDB::getBeta ( ) const

Access to the beta array.

std::string PLMD::PDB::getChainID ( const unsigned & resnumber ) const

Get the chain ID that a particular residue is a part of.

void PLMD::PDB::getChainNames ( std::vector< std::string > & chains ) const

Get the names of all the chains in the pdb file.

AtomNumber PLMD::PDB::getNamedAtomFromResidue	(	const std::string &	aname,
		const unsigned &	resnum
	)		const

Return the atom named aname from residue number resnum.

unsigned PLMD::PDB::getNumberOfAtomBlocks ( ) const

Get the number of blocks of atoms in the pdb.

const std::vector< double > & PLMD::PDB::getOccupancy ( ) const

Access to the occupancy array.

const std::vector< Vector > & PLMD::PDB::getPositions ( ) const

Access to the position array.

const std::vector< std::string > & PLMD::PDB::getRemark ( ) const

Access to the lines of REMARK.

std::string PLMD::PDB::getResidueName ( AtomNumber a ) const

return the residue name for a specific atom

std::string PLMD::PDB::getResidueName ( const unsigned & resnum ) const

get the name of the resnum'th residue

unsigned PLMD::PDB::getResidueNumber ( AtomNumber a ) const

return the residue number for a specific atom

void PLMD::PDB::getResidueRange	(	const std::string &	chainname,
		unsigned &	res_start,
		unsigned &	res_end,
		std::string &	errmsg
	)		const

Get the residues in each of the chains.

bool PLMD::PDB::read	(	const std::string &	file,
		bool	naturalUnits,
		double	scale
	)

Read the pdb from a file, scaling positions by a factor scale.

bool PLMD::PDB::readFromFilepointer	(	FILE *	fp,
		bool	naturalUnits,
		double	scale
	)

Read from a file pointer.

void PLMD::PDB::setArgKeyword ( const std::string & new_args )

This is used to set the keyword ARG - this is so we we can use a1.

in the input for reference configurations

unsigned PLMD::PDB::size ( ) const

Returns the number of atoms.

Friends And Related Function Documentation

Log& operator<<	(	Log &	ostr,
		const PDB &	pdb
	)

friend

use the log to dump information

Member Data Documentation

std::vector<std::string> PLMD::PDB::atomsymb

private

std::vector<double> PLMD::PDB::beta

private

std::vector<unsigned> PLMD::PDB::block_ends

private

std::vector<std::string> PLMD::PDB::chain

private

std::map<AtomNumber,unsigned> PLMD::PDB::number2index

private

std::vector<AtomNumber> PLMD::PDB::numbers

private

std::vector<double> PLMD::PDB::occupancy

private

std::vector<Vector> PLMD::PDB::positions

private

std::vector<std::string> PLMD::PDB::remark

private

std::vector<unsigned> PLMD::PDB::residue

private

std::vector<std::string> PLMD::PDB::residuenames

private

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

tools/PDB.h
tools/PDB.cpp

Public Member Functions

Private Attributes

Friends

Detailed Description

Member Function Documentation

Friends And Related Function Documentation

Member Data Documentation