FFAngle Class Reference

#include <indigox/classes/forcefield.hpp>

Public Types
enum	Type
	Enum for the different function types a angle term can have. More...

Public Member Functions
	FFAngle ()=default
	FFAngle (const FFAngle &)=default
	FFAngle (FFAngle &&)=default
	~ FFAngle ()=default
double	GetForceConstant () const
	Get the force constant. More...
Forcefield	GetForcefield () const
int32_t	GetID () const
	Get the ID for this type. More...
double	GetIdealAngle () const
	Get the ideal angle (in degrees). More...
FFAngle	GetLinkedType () const
	Get the linked type for this type. More...
Type	GetType () const
	Get the potential energy function type. More...
	operator bool () const
bool	operator!= (const FFAngle &ang) const
bool	operator< (const FFAngle &ang) const
bool	operator<= (const FFAngle &ang) const
FFAngle &	operator= (const FFAngle &)=default
FFAngle &	operator= (FFAngle &&)=default
bool	operator== (const FFAngle &ang) const
bool	operator> (const FFAngle &ang) const
bool	operator>= (const FFAngle &ang) const

Friends
class	cereal::access
	Friendship allows serialisation. More...
class	Forcefield
	Friendship allows angle types to be added to a forcefield. More...
std::ostream &	operator<< (std::ostream &os, const FFAngle &ang)

Member Enumeration Documentation

Type

enum Type

strong

Enum for the different function types a angle term can have.

Though other values are provided, currently only the harmonic and cosine-harmonic function types are technically supported.

Enumerator
Empty
Harmonic
CosineHarmonic
UreyBradley
Quartic

Constructor & Destructor Documentation

FFAngle() [1/3]

FFAngle ( )

default

FFAngle() [2/3]

FFAngle ( const FFAngle &  )

default

FFAngle() [3/3]

FFAngle ( FFAngle &&  )

default

~ FFAngle()

~ FFAngle ( )

default

Member Function Documentation

GetForceConstant()

double GetForceConstant

(

)

const

Get the force constant.

Returns

the force constant.

Exceptions

std::runtime_error

if the type does not allow a force constant.

GetForcefield()

Forcefield GetForcefield

(

)

const

GetID()

int32_t GetID

(

)

const

Get the ID for this type.

Returns

the ID of this dihedral type.

GetIdealAngle()

double GetIdealAngle

(

)

const

Get the ideal angle (in degrees).

Returns

the ideal angle.

Exceptions

std::runtime_error

if the type does not allow an ideal angle.

GetLinkedType()

FFAngle GetLinkedType

(

)

const

Get the linked type for this type.

A linked type is an equivalent type with a different functional type.

Returns

the linked type.

GetType()

Type GetType

(

)

const

Get the potential energy function type.

Returns

the type of the potential energy function.

operator bool()

operator bool ( ) const

inline

operator!=()

bool operator!= ( const FFAngle &  ang ) const

inline

operator<()

bool operator<

(

const FFAngle &

ang

)

const

operator<=()

bool operator<= ( const FFAngle &  ang ) const

inline

operator=() [1/2]

FFAngle& operator= ( FFAngle &&  )

default

operator=() [2/2]

FFAngle& operator= ( const FFAngle &  )

default

operator==()

bool operator==

(

const FFAngle &

ang

)

const

operator>()

bool operator>

(

const FFAngle &

ang

)

const

operator>=()

bool operator>= ( const FFAngle &  ang ) const

inline

Friends And Related Function Documentation

cereal::access

friend class cereal::access

friend

Friendship allows serialisation.

Forcefield

friend class Forcefield

friend

Friendship allows angle types to be added to a forcefield.

operator<<

std::ostream& operator<< ( std::ostream &  os, const FFAngle &  ang  )

friend

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

• include/indigox/classes/forcefield.hpp