DdMd::AtomType Class Reference

Detailed Description

Descriptor for a type of Atom.

An AtomTypeType has a mass, a name string, and an integer id. [It will later acquire a charge.]

Definition at line 26 of file ddMd/chemistry/AtomType.h.

#include <AtomType.h>

Public Member Functions
	AtomType ()
	Constructor. More...
Mutators
void	setId (int Id)
	Set the type index. More...
void	setMass (double mass)
	Set the mass. More...
void	setName (std::string name)
	Set the name string. More...
Accessors
double	mass () const
	Get the mass. More...
const std::string &	name () const
	Get the name string. More...
int	id () const
	Get the index. More...

Static Public Member Functions
static void	initStatic ()
	Call this to guarantee initialization of static data. More...

Friends
std::istream &	operator>> (std::istream &in, AtomType &atomType)
	istream extractor (>>) for an AtomType. More...
std::ostream &	operator<< (std::ostream &out, const AtomType &atomType)
	ostream inserter (<<) for an AtomType. More...
template<class Archive >
void	serialize (Archive &ar, AtomType &atomType, const unsigned int version)
	Serialize an AtomType. More...

Constructor & Destructor Documentation

DdMd::AtomType::AtomType

(

)

Constructor.

Definition at line 19 of file ddMd/chemistry/AtomType.cpp.

Member Function Documentation

void DdMd::AtomType::setId

(

int

Id

)

Set the type index.

Parameters

Id	integer index.

Definition at line 28 of file ddMd/chemistry/AtomType.cpp.

References id().

void DdMd::AtomType::setMass ( double  mass )

inline

Set the mass.

Parameters

mass

atom mass

Definition at line 106 of file ddMd/chemistry/AtomType.h.

References mass().

void DdMd::AtomType::setName ( std::string  name )

inline

Set the name string.

Parameters

name	name string

Definition at line 110 of file ddMd/chemistry/AtomType.h.

References name().

double DdMd::AtomType::mass ( ) const

inline

Get the mass.

Definition at line 114 of file ddMd/chemistry/AtomType.h.

Referenced by initStatic(), setMass(), DdMd::NvtIntegrator::setup(), DdMd::NveIntegrator::setup(), DdMd::NphIntegrator::setup(), DdMd::NptIntegrator::setup(), and DdMd::NvtLangevinIntegrator::setup().

const std::string & DdMd::AtomType::name ( ) const

inline

Get the name string.

Definition at line 118 of file ddMd/chemistry/AtomType.h.

Referenced by initStatic(), and setName().

int DdMd::AtomType::id ( ) const

inline

Get the index.

Definition at line 122 of file ddMd/chemistry/AtomType.h.

References operator<<, and operator>>.

Referenced by setId().

void DdMd::AtomType::initStatic ( )

static

Call this to guarantee initialization of static data.

Definition at line 59 of file ddMd/chemistry/AtomType.cpp.

References mass(), and name().

Referenced by DdMd::Simulation::Simulation().

Friends And Related Function Documentation

std::istream& operator>> ( std::istream &  in, AtomType &  atomType  )

friend

istream extractor (>>) for an AtomType.

Format:

name mass

Parameters

in	input stream
atomType	AtomType to be read from stream

Returns

modified input stream

Definition at line 34 of file ddMd/chemistry/AtomType.cpp.

Referenced by id().

std::ostream& operator<< ( std::ostream &  out, const AtomType &  atomType  )

friend

ostream inserter (<<) for an AtomType.

Format, one one line with no line break:

name mass

Parameters

out	output stream
atomType	AtomType to be written to stream

Returns

modified output stream

Definition at line 44 of file ddMd/chemistry/AtomType.cpp.

Referenced by id().

template<class Archive >

void serialize ( Archive &  ar, AtomType &  atomType, const unsigned int  version  )

friend

Serialize an AtomType.

Parameters

ar	archive
atomType	object to be serialized
version	archive version id

Definition at line 161 of file ddMd/chemistry/AtomType.h.

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

• ddMd/chemistry/AtomType.h
• ddMd/chemistry/AtomType.cpp