FFDihedral Class Reference

#include <indigox/classes/forcefield.hpp>

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

Public Member Functions
	FFDihedral ()=default
	FFDihedral (const FFDihedral &)=default
	FFDihedral (FFDihedral &&)=default
	~ FFDihedral ()=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...
int32_t	GetMultiplicity () const
	Get the multiplicity. More...
double	GetPhaseShift () const
	Get the phase shift (in degrees). More...
Type	GetType () const
	Get the potential energy function type. More...
	operator bool () const
bool	operator!= (const FFDihedral &dhd) const
bool	operator< (const FFDihedral &dhd) const
bool	operator<= (const FFDihedral &dhd) const
FFDihedral &	operator= (const FFDihedral &)=default
FFDihedral &	operator= (FFDihedral &&)=default
bool	operator== (const FFDihedral &dhd) const
bool	operator> (const FFDihedral &dhd) const
bool	operator>= (const FFDihedral &dhd) const

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

Member Enumeration Documentation

Type

enum Type

strong

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

Though other values are provided, currently only the proper and improper function types are technically supported.

Enumerator
Empty
Proper
Improper
RyckaertBellemans
PeriodicImproper
Fourier
Restricted

Constructor & Destructor Documentation

FFDihedral() [1/3]

FFDihedral ( )

default

FFDihedral() [2/3]

FFDihedral ( const FFDihedral &  )

default

FFDihedral() [3/3]

FFDihedral ( FFDihedral &&  )

default

~ FFDihedral()

~ FFDihedral ( )

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.

GetMultiplicity()

int32_t GetMultiplicity

(

)

const

Get the multiplicity.

Returns

the multiplicity.

Exceptions

std::runtime_error

if the type does not allow a multiplicity.

GetPhaseShift()

double GetPhaseShift

(

)

const

Get the phase shift (in degrees).

Returns

the phase shift.

Exceptions

std::runtime_error

if the type does not allow a phase shift.

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 FFDihedral &  dhd ) const

inline

operator<()

bool operator<

(

const FFDihedral &

dhd

)

const

operator<=()

bool operator<= ( const FFDihedral &  dhd ) const

inline

operator=() [1/2]

FFDihedral& operator= ( FFDihedral &&  )

default

operator=() [2/2]

FFDihedral& operator= ( const FFDihedral &  )

default

operator==()

bool operator==

(

const FFDihedral &

dhd

)

const

operator>()

bool operator>

(

const FFDihedral &

dhd

)

const

operator>=()

bool operator>= ( const FFDihedral &  dhd ) const

inline

Friends And Related Function Documentation

cereal::access

friend class cereal::access

friend

Friendship allows serialisation.

Forcefield

friend class Forcefield

friend

Friendship allows dihedral types to be added to a forcefield.

operator<<

std::ostream& operator<< ( std::ostream &  os, const FFDihedral &  dhd  )

friend

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

• include/indigox/classes/forcefield.hpp