dsrpdb::Atom Class Reference

#include <Atom.h>

List of all members.

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Detailed Description

A class repesenting an atom.

Definition at line 30 of file Atom.h.

Public Types
enum	Type
typedef PDB_index< Atom >	Index
Public Member Functions
	Atom ()
Index	index () const
void	set_index (Index i)
const Point &	cartesian_coords () const
void	set_cartesian_coords (const Point &pt)
float	occupancy () const
void	set_occupancy (float o)
float	temperature_factor () const
void	set_temperature_factor (float f)
const char *	segment_id () const
void	set_segment_id (const char *c)
const char *	element () const
void	set_element (const char *c)
const char *	charge () const
void	set_charge (const char *c)
Type	type () const
void	set_type (Type t)

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Member Typedef Documentation

typedef PDB_index<Atom> dsrpdb::Atom::Index

The type to represent the atoms index in the PDB file.

Definition at line 34 of file Atom.h.

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Member Enumeration Documentation

enum dsrpdb::Atom::Type

The type (element) of an atom. The currently supported types are C,N,H,O,S, INVALID.

Definition at line 37 of file Atom.h.

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Constructor & Destructor Documentation

dsrpdb::Atom::Atom

(

)

[inline]

Construct and invalid atom.

Definition at line 165 of file Atom.h.

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Member Function Documentation

Atom::Index dsrpdb::Atom::index

(

)

const [inline]

The int index of the atom (atom number in a PDB -1).

Note:

these are 0 based, and the PDB is 1 based, so this is the PDB index -1

Definition at line 88 of file Atom.h.

void dsrpdb::Atom::set_index

(

Atom::Index

i

)

[inline]

Set the index.

Definition at line 93 of file Atom.h.

const Point & dsrpdb::Atom::cartesian_coords

(

)

const [inline]

Cartesian coordinates (x,y,z) for the atom.

Definition at line 102 of file Atom.h.

void dsrpdb::Atom::set_cartesian_coords

(

const Point &

pt

)

[inline]

Set the cartesian coordinates.

Definition at line 106 of file Atom.h.

float dsrpdb::Atom::occupancy

(

)

const [inline]

The PDB occupancy field.

Definition at line 125 of file Atom.h.

void dsrpdb::Atom::set_occupancy

(

float

o

)

[inline]

Set the PDB occupancy field.

Definition at line 129 of file Atom.h.

float dsrpdb::Atom::temperature_factor

(

)

const [inline]

The PDB temperature factor field.

Definition at line 133 of file Atom.h.

void dsrpdb::Atom::set_temperature_factor

(

float

f

)

[inline]

Set the PDB temperature factor field.

Definition at line 137 of file Atom.h.

const char * dsrpdb::Atom::segment_id

(

)

const [inline]

The PDB segment ID char.

Definition at line 141 of file Atom.h.

void dsrpdb::Atom::set_segment_id

(

const char *

c

)

[inline]

Set the PDB segment ID char.

Definition at line 145 of file Atom.h.

const char * dsrpdb::Atom::element

(

)

const [inline]

The PDB element field.

Definition at line 149 of file Atom.h.

void dsrpdb::Atom::set_element

(

const char *

c

)

[inline]

Set the element.

Definition at line 153 of file Atom.h.

const char * dsrpdb::Atom::charge

(

)

const [inline]

The PDB charge field.

Definition at line 157 of file Atom.h.

void dsrpdb::Atom::set_charge

(

const char *

c

)

[inline]

Set the PDB charge field value.

Definition at line 161 of file Atom.h.

Atom::Type dsrpdb::Atom::type

(

)

const [inline]

The type of the atoms (basically what element).

Definition at line 98 of file Atom.h.

void dsrpdb::Atom::set_type

(

Atom::Type

t

)

[inline]

Set the element.

Definition at line 100 of file Atom.h.

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

• Atom.h