PDB Class Reference

#include <PDBstructure.hpp>

Collaboration diagram for PDB:

Public Member Functions
	PDB ()
	flag for pdb or pqr file.
	PDB (bool)
	PDB constructor (overload for pqr)
	~PDB ()
	PDB destructor.
void	Read_PDB_File (std::ifstream &)
	Read the pdb file and extract the information.
int	Center_of_Geometry ()
	Measure center of geometry of the structure.
int	Get_Coordinates ()
	store the coordinates of Center of Geometry.

Public Attributes
int	Number_of_Residues
int	Number_of_Atoms
	the total number of residues in the structure
float	max_vdw
	the toral number of atoms in the structure
Residue *	Residues
	the maximum van der Waals value of any atom in the input pdb file.
Residue	Dummy
Atom::Coordinates	CoG

Private Attributes
bool	pqr

Detailed Description

This class store the parameters for an input pdb file

Constructor & Destructor Documentation

PDB() [1/2]

PDB::PDB

(

)

flag for pdb or pqr file.

PDB constructor.

PDB() [2/2]

PDB::PDB

(

bool

pqr_value

)

PDB constructor (overload for pqr)

~PDB()

PDB::~PDB

(

)

PDB destructor.

Member Function Documentation

Center_of_Geometry()

int PDB::Center_of_Geometry

(

)

Measure center of geometry of the structure.

Find the center of geometry and store it in CoG .

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Get_Coordinates()

int PDB::Get_Coordinates

(

)

store the coordinates of Center of Geometry.

Read_PDB_File()

void PDB::Read_PDB_File

(

std::ifstream &

pdbfile

)

Read the pdb file and extract the information.

Parameters

pdbfile

file name

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Member Data Documentation

CoG

Atom::Coordinates PDB::CoG

Dummy

Residue PDB::Dummy

max_vdw

float PDB::max_vdw

the toral number of atoms in the structure

Number_of_Atoms

int PDB::Number_of_Atoms

the total number of residues in the structure

Number_of_Residues

int PDB::Number_of_Residues

pqr

bool PDB::pqr

private

Residues

Residue* PDB::Residues

the maximum van der Waals value of any atom in the input pdb file.

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

• tools/DT-Grid/tools/PDBstructure.hpp
• tools/DT-Grid/tools/PDBstructure.cpp