SDA (SDA flex)  7.2
Simulation of Diffusional Association
Public Member Functions | Public Attributes | Private Attributes | List of all members
PDB Class Reference

#include <PDBstructure.hpp>

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Public Member Functions

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

Public Attributes

int Number_of_Residues
 
int Number_of_Atoms
 the total number of residues in the structure More...
 
float max_vdw
 the toral number of atoms in the structure More...
 
ResidueResidues
 the maximum van der Waals value of any atom in the input pdb file. More...
 
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
pdbfilefile name
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Member Data Documentation

◆ 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.


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