This class provides information on various kinds of molecules for instance the kinds of residues that are in a protein the atoms involved in the backbone of a particular residue etc. More...

#include <MolDataClass.h>

Static Public Member Functions
static bool	allowedResidue (const std::string &type, const std::string &residuename)
	Return true if the residue name is one of the allowed reisude names e.g. one of the 20 amino acids for proteins. More...

static unsigned	numberOfAtomsPerResidueInBackbone (const std::string &type)
	Return the number of atoms in the backbone per residue e.g. 5 for proteins. More...

static void	getBackboneForResidue (const std::string &type, const unsigned &residuenum, const PDB &mypdb, std::vector< AtomNumber > &atoms)
	Return the names of the atoms in the backbone e.g. N, CA, CB, C, O for most protein residues. More...

static bool	isTerminalGroup (const std::string &type, const std::string &residuename)
	Return true if the residue is a terminal group e.g. ACE, NME for proteins. More...

static void	specialSymbol (const std::string &type, const std::string &symbol, const PDB &mypdb, std::vector< AtomNumber > &numbers)
	Used to interpret special symbols - currently phi and psi and omega. More...

Detailed Description

This class provides information on various kinds of molecules for instance the kinds of residues that are in a protein the atoms involved in the backbone of a particular residue etc.

Member Function Documentation

bool PLMD::MolDataClass::allowedResidue	(	const std::string &	type,
		const std::string &	residuename
	)

static

Return true if the residue name is one of the allowed reisude names e.g. one of the 20 amino acids for proteins.

void PLMD::MolDataClass::getBackboneForResidue	(	const std::string &	type,
		const unsigned &	residuenum,
		const PDB &	mypdb,
		std::vector< AtomNumber > &	atoms
	)

static

Return the names of the atoms in the backbone e.g. N, CA, CB, C, O for most protein residues.

bool PLMD::MolDataClass::isTerminalGroup	(	const std::string &	type,
		const std::string &	residuename
	)

static

Return true if the residue is a terminal group e.g. ACE, NME for proteins.

unsigned PLMD::MolDataClass::numberOfAtomsPerResidueInBackbone ( const std::string & type )

static

Return the number of atoms in the backbone per residue e.g. 5 for proteins.

void PLMD::MolDataClass::specialSymbol	(	const std::string &	type,
		const std::string &	symbol,
		const PDB &	mypdb,
		std::vector< AtomNumber > &	numbers
	)

static

Used to interpret special symbols - currently phi and psi and omega.

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

tools/MolDataClass.h
tools/MolDataClass.cpp

Static Public Member Functions

Detailed Description

Member Function Documentation