#include <PDBstructure.hpp>
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... | |
Residue * | Residues |
the maximum van der Waals value of any atom in the input pdb file. More... | |
Residue | Dummy |
Atom::Coordinates | CoG |
Private Attributes | |
bool | pqr |
This class store the parameters for an input pdb file
PDB::PDB | ( | ) |
flag for pdb or pqr file.
PDB constructor.
PDB::PDB | ( | bool | pqr_value | ) |
PDB constructor (overload for pqr)
PDB::~PDB | ( | ) |
PDB destructor.
int PDB::Center_of_Geometry | ( | ) |
Measure center of geometry of the structure.
Find the center of geometry and store it in CoG .
int PDB::Get_Coordinates | ( | ) |
store the coordinates of Center of Geometry.
void PDB::Read_PDB_File | ( | std::ifstream & | pdbfile | ) |
Read the pdb file and extract the information.
pdbfile | file name |
Atom::Coordinates PDB::CoG |
Residue PDB::Dummy |
float PDB::max_vdw |
the toral number of atoms in the structure
int PDB::Number_of_Atoms |
the total number of residues in the structure
int PDB::Number_of_Residues |
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private |
Residue* PDB::Residues |
the maximum van der Waals value of any atom in the input pdb file.