Detailed Description

Descriptor for a type of Atom.

An AtomTypeType has a mass, a name string, and an integer id. If coulomb interactions are enabled (ifdef SIMP_COULOMB), it also has a electrical charge.

Definition at line 30 of file mcMd/chemistry/AtomType.h.

#include <AtomType.h>

Public Member Functions
	AtomType ()
	Constructor. More...

virtual	~AtomType ()
	Destructor. More...

Mutators
void	setId (int Id)
	Set the type index. More...

void	setName (std::string name)
	Set the name string. More...

void	setMass (double mass)
	Set the mass. More...

void	setHasCharge (bool hasCharge)
	Set the boolean "hasCharge" property. More...

void	setCharge (double charge)
	Set the charge value. More...

Accessors
double	mass () const
	Get the mass. More...

bool	hasCharge () const
	Does this type have a charge value? More...

double	charge () const
	Get the electrical charge value. More...

const std::string &	name () const
	Get the name string. More...

int	id () const
	Get the index. 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

McMd::AtomType::AtomType ( )

Constructor.

Definition at line 17 of file mcMd/chemistry/AtomType.cpp.

McMd::AtomType::~AtomType ( )

virtual

Destructor.

Definition at line 30 of file mcMd/chemistry/AtomType.cpp.

Member Function Documentation

void McMd::AtomType::setId ( int Id )

Set the type index.

Parameters

Id	integer index.

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

References id().

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

Set the name string.

Parameters

name	name string

Definition at line 40 of file mcMd/chemistry/AtomType.cpp.

References name().

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

Set the mass.

Parameters

mass atom mass

Definition at line 46 of file mcMd/chemistry/AtomType.cpp.

References mass().

void McMd::AtomType::setHasCharge ( bool hasCharge )

Set the boolean "hasCharge" property.

An AtomType has an associated electrical charge value if and only if hasCharge is true. A charge value appears in the text file format used by the inserter and extractor iostream operators if and only if the hasCharge property is set true.

The hasCharge property should be set true for all atom types (even those with no charge) if the system has any charged atom types, and thus has Coulomb interactions, and should be set false for all atom types for a neutral system with no Coulomb interactions.

Parameters

hasCharge true if this system has Coulomb interactions.

Definition at line 53 of file mcMd/chemistry/AtomType.cpp.

References hasCharge().

void McMd::AtomType::setCharge ( double charge )

Set the charge value.

Precondition: The hasCharge property must have been set true.

Parameters

charge atom electrical charge

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

References charge(), and UTIL_CHECK.

double McMd::AtomType::mass ( ) const