pocc Namespace Reference

Classes
class	Atom
class	Bond
class	UFFPara

Functions
bool	poccInput ()
string	ReturnAtomSpecies (string atom)
string	ReturnAtomSpeciesPotential (string atom)
string	ReturnUFFParameters (string atom)
string	ReturnAtomProperties (string atom)
void	SetUFFPara (_atom atomi, _atom atomj, double &R0, double &Kij, double &Xij, double &Dij)
double	CalculateBondEnergy (xstructure xstr, _atom atomi, _atom atomj)
double	CalculateNonBondEnergy (xstructure xstr, _atom atomi, _atom atomj)
double	CalculateUFFEnergy (xstructure xstr)
void	RemoveSameBond (std::vector< Bond > &Bonds_orig, std::vector< Bond > &Bonds_new)
void	ExtractBonds (const xstructure &xstr, std::deque< std::deque< _atom > > &neigh_mat_bonded, std::deque< std::deque< _atom > > &neigh_mat_nonbonded)
void	AnalyzeBonds (const xstructure &xstr, std::vector< Bond > &Bonds, std::vector< Bond > &NonBonds)
void	UFFENERGY (std::istream &input)

Function Documentation

poccInput()

bool pocc::poccInput

(

)

ReturnAtomSpecies()

string pocc::ReturnAtomSpecies

(

string

atom

)

ReturnAtomSpeciesPotential()

string pocc::ReturnAtomSpeciesPotential

(

string

atom

)

ReturnUFFParameters()

string pocc::ReturnUFFParameters

(

string

atom

)

ReturnAtomProperties()

string pocc::ReturnAtomProperties

(

string

atom

)

SetUFFPara()

void pocc::SetUFFPara	(	_atom	atomi,
		_atom	atomj,
		double &	R0,
		double &	Kij,
		double &	Xij,
		double &	Dij )

CalculateBondEnergy()

double pocc::CalculateBondEnergy	(	xstructure	xstr,
		_atom	atomi,
		_atom	atomj )

CalculateNonBondEnergy()

double pocc::CalculateNonBondEnergy	(	xstructure	xstr,
		_atom	atomi,
		_atom	atomj )

CalculateUFFEnergy()

double pocc::CalculateUFFEnergy

(

xstructure

xstr

)

RemoveSameBond()

void pocc::RemoveSameBond	(	std::vector< Bond > &	Bonds_orig,
		std::vector< Bond > &	Bonds_new )

ExtractBonds()

void pocc::ExtractBonds	(	const xstructure &	xstr,
		std::deque< std::deque< _atom > > &	neigh_mat_bonded,
		std::deque< std::deque< _atom > > &	neigh_mat_nonbonded )

AnalyzeBonds()

void pocc::AnalyzeBonds	(	const xstructure &	xstr,
		std::vector< Bond > &	Bonds,
		std::vector< Bond > &	NonBonds )

UFFENERGY()

void pocc::UFFENERGY

(

std::istream &

input

)