BALL::MMFF94StretchBend Class Reference

#include <BALL/MOLMEC/MMFF94/MMFF94StretchBend.h>

Inheritance diagram for BALL::MMFF94StretchBend:

List of all members.

Classes
struct	Bend
	see MMFFANG.PAR More...
struct	Stretch
struct	StretchBend
Public Member Functions
	MMFF94StretchBend ()
	MMFF94StretchBend (ForceField &force_field)
	MMFF94StretchBend (const MMFF94StretchBend &to_copy)
virtual	~MMFF94StretchBend ()
virtual bool	setup () throw (Exception::TooManyErrors)
virtual double	updateEnergy ()
	Calculates and returns the component's energy.
virtual double	updateBendEnergy ()
virtual double	updateStretchEnergy ()
virtual double	updateStretchBendEnergy ()
double	getStretchEnergy () const
double	getBendEnergy () const
double	getStretchBendEnergy () const
virtual void	updateForces ()
	Calculates and returns the component's forces.
virtual void	updateBendForces ()
virtual void	updateStretchForces ()
virtual void	updateStretchBendForces ()
const vector< Bend > &	getBends () const
const vector< Stretch > &	getStretches () const
const vector< StretchBend > &	getStretchBends () const
Index	calculateSBTIJK (Position angle_type, bool bond_type1, bool bond_type2)
Position	getBendType (const Bond &bond1, const Bond &bond2, Atom &atom1, Atom &atom2, Atom &atom3) const
double	calculateBendEmpiricalReferenceAngle (Atom &atom1, Atom &atom2, Atom &atom3) const
	Bend emperical reference angle.
double	calculateBendEmpiricalForceConstant (Atom &atom1, Atom &atom2, Atom &atom3, double angle_0) const
	Bend emperical force constant.
double	calculateStretchR0 (const Bond &bond)
	Calculate the radius value per Schomaker-Stevenson Rule.
double	calculateStretchConstant (const Bond &bond, double r0)
Private Member Functions
void	AddDV3_ (Vector3 &f3, const TVector3< double > d3)
void	calculateDeltas_ ()
bool	setupBends_ ()
bool	setupStretches_ ()
bool	setupStretchBends_ ()
void	errorOccured_ (const String &string, const Atom &a1, const Atom &a2, const Atom &a3)
Private Attributes
vector< Bend >	bends_
vector< Stretch >	stretches_
vector< StretchBend >	stretch_bends_
const MMFF94StretchParameters *	stretch_parameters_
MMFF94BendParameters	bend_parameters_
MMFF94StretchBendParameters	sb_parameters_
double	stretch_energy_
double	bend_energy_
double	stretch_bend_energy_
MMFF94 *	mmff94_
bool	stretch_enabled_
bool	bend_enabled_
bool	stretchbend_enabled_
Static Private Attributes
static double	bend_z_ []
static double	bend_c_ []
static String	bend_elements_ []

---

Detailed Description

MMFF94 bond stretch component

Definition at line 25 of file MMFF94StretchBend.h.

---

Constructor & Destructor Documentation

BALL::MMFF94StretchBend::MMFF94StretchBend

(

)

Default constructor.

BALL::MMFF94StretchBend::MMFF94StretchBend

(

ForceField &

force_field

)

Constructor.

BALL::MMFF94StretchBend::MMFF94StretchBend

(

const MMFF94StretchBend &

to_copy

)

Copy constructor

virtual BALL::MMFF94StretchBend::~MMFF94StretchBend

(

)

[virtual]

Destructor.

---

Member Function Documentation

void BALL::MMFF94StretchBend::AddDV3_	(	Vector3 &	f3,
		const TVector3< double >	d3
	)		[inline, private]

double BALL::MMFF94StretchBend::calculateBendEmpiricalForceConstant	(	Atom &	atom1,
		Atom &	atom2,
		Atom &	atom3,
		double	angle_0
	)		const

Bend emperical force constant.

double BALL::MMFF94StretchBend::calculateBendEmpiricalReferenceAngle	(	Atom &	atom1,
		Atom &	atom2,
		Atom &	atom3
	)		const

Bend emperical reference angle.

void BALL::MMFF94StretchBend::calculateDeltas_

(

)

[private]

Index BALL::MMFF94StretchBend::calculateSBTIJK	(	Position	angle_type,
		bool	bond_type1,
		bool	bond_type2
	)

double BALL::MMFF94StretchBend::calculateStretchConstant	(	const Bond &	bond,
		double	r0
	)

double BALL::MMFF94StretchBend::calculateStretchR0

(

const Bond &

bond

)

Calculate the radius value per Schomaker-Stevenson Rule.

void BALL::MMFF94StretchBend::errorOccured_	(	const String &	string,
		const Atom &	a1,
		const Atom &	a2,
		const Atom &	a3
	)		[private]

double BALL::MMFF94StretchBend::getBendEnergy

(

)

const

const vector<Bend>& BALL::MMFF94StretchBend::getBends

(

)

const [inline]

Definition at line 138 of file MMFF94StretchBend.h.

Position BALL::MMFF94StretchBend::getBendType	(	const Bond &	bond1,
		const Bond &	bond2,
		Atom &	atom1,
		Atom &	atom2,
		Atom &	atom3
	)		const

double BALL::MMFF94StretchBend::getStretchBendEnergy

(

)

const

const vector<StretchBend>& BALL::MMFF94StretchBend::getStretchBends

(

)

const [inline]

Definition at line 144 of file MMFF94StretchBend.h.

double BALL::MMFF94StretchBend::getStretchEnergy

(

)

const

const vector<Stretch>& BALL::MMFF94StretchBend::getStretches

(

)

const [inline]

Definition at line 141 of file MMFF94StretchBend.h.

virtual bool BALL::MMFF94StretchBend::setup

(

)

throw (Exception::TooManyErrors) [virtual]

Setup method.

Reimplemented from BALL::ForceFieldComponent.

bool BALL::MMFF94StretchBend::setupBends_

(

)

[private]

bool BALL::MMFF94StretchBend::setupStretchBends_

(

)

[private]

bool BALL::MMFF94StretchBend::setupStretches_

(

)

[private]

virtual double BALL::MMFF94StretchBend::updateBendEnergy

(

)

[virtual]

virtual void BALL::MMFF94StretchBend::updateBendForces

(

)

[virtual]

virtual double BALL::MMFF94StretchBend::updateEnergy

(

)

[virtual]

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::MMFF94StretchBend::updateForces

(

)

[virtual]

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::MMFF94StretchBend::updateStretchBendEnergy

(

)

[virtual]

virtual void BALL::MMFF94StretchBend::updateStretchBendForces

(

)

[virtual]

virtual double BALL::MMFF94StretchBend::updateStretchEnergy

(

)

[virtual]

virtual void BALL::MMFF94StretchBend::updateStretchForces

(

)

[virtual]

---

Member Data Documentation

double BALL::MMFF94StretchBend::bend_c_[] [static, private]

Definition at line 187 of file MMFF94StretchBend.h.

String BALL::MMFF94StretchBend::bend_elements_[] [static, private]

Definition at line 188 of file MMFF94StretchBend.h.

bool BALL::MMFF94StretchBend::bend_enabled_ [private]

Definition at line 195 of file MMFF94StretchBend.h.

double BALL::MMFF94StretchBend::bend_energy_ [private]

Definition at line 191 of file MMFF94StretchBend.h.

MMFF94BendParameters BALL::MMFF94StretchBend::bend_parameters_ [private]

Definition at line 183 of file MMFF94StretchBend.h.

double BALL::MMFF94StretchBend::bend_z_[] [static, private]

Definition at line 186 of file MMFF94StretchBend.h.

vector<Bend> BALL::MMFF94StretchBend::bends_ [private]

Definition at line 178 of file MMFF94StretchBend.h.

MMFF94* BALL::MMFF94StretchBend::mmff94_ [private]

Definition at line 194 of file MMFF94StretchBend.h.

MMFF94StretchBendParameters BALL::MMFF94StretchBend::sb_parameters_ [private]

Definition at line 184 of file MMFF94StretchBend.h.

double BALL::MMFF94StretchBend::stretch_bend_energy_ [private]

Definition at line 192 of file MMFF94StretchBend.h.

vector<StretchBend> BALL::MMFF94StretchBend::stretch_bends_ [private]

Definition at line 180 of file MMFF94StretchBend.h.

bool BALL::MMFF94StretchBend::stretch_enabled_ [private]

Definition at line 195 of file MMFF94StretchBend.h.

double BALL::MMFF94StretchBend::stretch_energy_ [private]

Definition at line 190 of file MMFF94StretchBend.h.

const MMFF94StretchParameters* BALL::MMFF94StretchBend::stretch_parameters_ [private]

Definition at line 182 of file MMFF94StretchBend.h.

bool BALL::MMFF94StretchBend::stretchbend_enabled_ [private]

Definition at line 195 of file MMFF94StretchBend.h.

vector<Stretch> BALL::MMFF94StretchBend::stretches_ [private]

Definition at line 179 of file MMFF94StretchBend.h.