PDBstructure.hpp

Go to the documentation of this file.

 
#ifndef PROTEINDATABANKSTRUCTURE_HPP_
#define PROTEINDATABANKSTRUCTURE_HPP_
 
#include <stdlib.h>
#include <sstream>
#include <string>
 
// it has to be mentioned before Atom class, since that calls PDB
class PDB; 
 
class Atom
{
    Atom() {;};
    ~Atom();
    friend class PDB;
    friend class Residue;
    //friend class iterate;
    std::string Atom_Type; 
    int Atom_Number; 
public:
    //std::string Atom_Type;
    struct Coordinates
    {
        float X; 
        float Y; 
        float Z; 
    } Coord; // Store the (x,y,z) coordinates of the atoms
 
    // If given in pqr file, charge and radii will be assigned!
    float charge; 
    float radii; 
    //If not pqr, use the default parameters for vdW radii
    float VdW_Radius ();
    int Read_PDB_File();
};
 
class Residue
{
    Residue() {;};
    ~Residue();
    friend class PDB;
    //friend class iterate;
    
    std::string Residue_Type; 
    
public:
    int Number_of_Atoms; 
    Atom * Atoms; 
    int Read_PDB_File();
    Atom::Coordinates Center_of_Geometry();
};
 
class PDB
{
private:
    bool pqr; 
    //friend class iterate;
public:
    //PDB() {;};
    PDB();
    PDB(bool);
    ~PDB();
 
    int Number_of_Residues; 
    int Number_of_Atoms; 
    float max_vdw; 
    Residue * Residues; 
    Residue Dummy;
    
public:
    void Read_PDB_File(std::ifstream&);
    int Center_of_Geometry();
    Atom::Coordinates CoG; 
    int Get_Coordinates();  
};
 
/*class iterate
{
private:
    Atom * start;
    Atom * finish;
    void * iter;
    Atom begin();
    Atom end();
    iterate (PDB * THIS);
    Atom operator++ ();
};*/
 
#endif /* PROTEINDATABANKSTRUCTURE_HPP_ */