Molecular_atom< System_, Point > Class Template Reference

A class representing a molecular atom. More...

#include <Molecular_atom.h>

Public Member Functions
const bool &	is_hetatm () const
	Get the value of is_hetatm *.
bool &	is_hetatm ()
	Set the value of is_hetatm *.
const int &	atom_serial_number () const
	Get the value of atom_serial_number *.
int &	atom_serial_number ()
	Set the value of atom_serial_number *.
const std::string &	atom_name () const
	Get the value of atom_name *.
std::string &	atom_name ()
	Set the value of atom_name *.
const char &	alternate_location () const
	Get the value of alternate_location *.
char &	alternate_location ()
	Set the value of alternate_location *.
const double &	occupancy () const
	Get the value of occupancy *.
double &	occupancy ()
	Set the value of occupancy *.
const double &	temperature_factor () const
	Get the value of temperature_factor *.
double &	temperature_factor ()
	Set the value of temperature_factor *.
const std::string &	element () const
	Get the value of element *.
std::string &	element ()
	Set the value of element *.
const int &	charge () const
	Get the value of charge *.
int &	charge ()
	Set the value of charge *.

Detailed Description

template<class System_, class Point>
class SBL::CSB::Molecular_atom< System_, Point >

A class representing a molecular atom.

Template Parameters

System	The class representing a molecular system, providing the type definitions for its various components
Point	A point type with coordinates and const access methods x(), y(), and z()

Member Function Documentation

alternate_location() [1/2]

template<class System_, class Point>

char & alternate_location ( )

inline

Set the value of alternate_location *.

*

Parameters

value

The new value of alternate_location

alternate_location() [2/2]

template<class System_, class Point>

const char & alternate_location ( ) const

inline

Get the value of alternate_location *.

• Returns

  The value of alternate_location

atom_name() [1/2]

template<class System_, class Point>

std::string & atom_name ( )

inline

Set the value of atom_name *.

*

Parameters

value

The new value of atom_name

atom_name() [2/2]

template<class System_, class Point>

const std::string & atom_name ( ) const

inline

Get the value of atom_name *.

• Returns

  The value of atom_name

atom_serial_number() [1/2]

template<class System_, class Point>

int & atom_serial_number ( )

inline

Set the value of atom_serial_number *.

*

Parameters

value

The new value of atom_serial_number

atom_serial_number() [2/2]

template<class System_, class Point>

const int & atom_serial_number ( ) const

inline

Get the value of atom_serial_number *.

• Returns

  The value of atom_serial_number

charge() [1/2]

template<class System_, class Point>

int & charge ( )

inline

Set the value of charge *.

*

Parameters

value

The new value of charge

charge() [2/2]

template<class System_, class Point>

const int & charge ( ) const

inline

Get the value of charge *.

• Returns

  The value of charge

element() [1/2]

template<class System_, class Point>

std::string & element ( )

inline

Set the value of element *.

*

Parameters

value

The new value of element

element() [2/2]

template<class System_, class Point>

const std::string & element ( ) const

inline

Get the value of element *.

• Returns

  The value of element

is_hetatm() [1/2]

template<class System_, class Point>

bool & is_hetatm ( )

inline

Set the value of is_hetatm *.

*

Parameters

value

The new value of is_hetatm

is_hetatm() [2/2]

template<class System_, class Point>

const bool & is_hetatm ( ) const

inline

Get the value of is_hetatm *.

• Returns

  The value of is_hetatm

occupancy() [1/2]

template<class System_, class Point>

double & occupancy ( )

inline

Set the value of occupancy *.

*

Parameters

value

The new value of occupancy

occupancy() [2/2]

template<class System_, class Point>

const double & occupancy ( ) const

inline

Get the value of occupancy *.

• Returns

  The value of occupancy

temperature_factor() [1/2]

template<class System_, class Point>

double & temperature_factor ( )

inline

Set the value of temperature_factor *.

*

Parameters

value

The new value of temperature_factor

temperature_factor() [2/2]

template<class System_, class Point>

const double & temperature_factor ( ) const

inline

Get the value of temperature_factor *.

• Returns

  The value of temperature_factor