AFixedAngleRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AFixedAngleRestraint:

Public Member Functions
void	SetRefAngle (double Angle)
double	GetRefAngle ()
double	GetEnergy ()
AVector	GetGradient (int WhichGroup)
void	GetStr (char *Str)
double	GetAngleTarget ()
Public Member Functions inherited from AnAngleRestraint
	AnAngleRestraint ()
void	PrintInfo ()
Public Member Functions inherited from ARestraint
	ARestraint ()
virtual	~ARestraint ()
int	GetNumGroups ()
void	SetKf (double Kf)
double	GetKf ()
void	SetLambdaKf (double LambdaKf)
void	SetLambdaRef (double LambdaRef)
double	GetLambdaKf ()
double	GetLambdaRef ()
void	SetGroup (AGroup &Group, int GroupIndex)
void	SetGroups (AGroup &Group1)
void	SetGroups (AGroup &Group1, AGroup &Group2)
void	SetGroups (AGroup &Group1, AGroup &Group2, AGroup &Group3)
void	SetGroups (AGroup &Group1, AGroup &Group2, AGroup &Group3, AGroup &Group4)
void	UpdateCOMs (GlobalMasterFreeEnergy &CFE)
void	DistributeForce (int WhichGroup, AVector Force, GlobalMasterFreeEnergy &CFE)
virtual Bool_t	IsForcing ()
virtual double	Get_dU_dLambda ()
virtual void	SetRefPos (AVector)
virtual void	SetRefDist (double)
virtual void	SetBound (Bound_t)
virtual void	SetLowerAngle (double)
virtual void	SetUpperAngle (double)
virtual void	SetIntervalAngle (double)
virtual void	SetStartPos (AVector)
virtual void	SetStopPos (AVector)
virtual void	SetStartDist (double)
virtual void	SetStopDist (double)
virtual void	SetStartAngle (double)
virtual void	SetStopAngle (double)

Additional Inherited Members
Protected Member Functions inherited from AnAngleRestraint
double	GetE (double RefAngle, double LambdaKf=1.0)
AVector	GetGrad (int WhichGroup, double RefAngle, double LambdaKf=1.0)
Protected Member Functions inherited from ARestraint
double	GetAngle (AVector &A, AVector &B, AVector &C)
double	GetDihe (AVector &A, AVector &B, AVector &C, AVector &D)
void	EarlyExit (const char *Str, int AtomID)
Protected Attributes inherited from ARestraint
double	m_Kf
int	m_NumGroups
AGroup *	m_pGroups
AVector *	m_pCOMs
Static Protected Attributes inherited from ARestraint
static double	m_LambdaKf = 1.0
static double	m_LambdaRef = 0.0

Detailed Description

Definition at line 308 of file FreeEnergyRestrain.h.

Member Function Documentation

double AFixedAngleRestraint::GetAngleTarget ( )

inlinevirtual

Implements AnAngleRestraint.

Definition at line 322 of file FreeEnergyRestrain.h.

{return(m_RefAngle);}

double AFixedAngleRestraint::GetEnergy ( )

virtual

Implements ARestraint.

Definition at line 916 of file FreeEnergyRestrain.C.

References AnAngleRestraint::GetE().

                                       {
//---------------------------------------------------------------------------
// return the Energy for this fixed angle restraint.
//---------------------------------------------------------------------------
  return(GetE(m_RefAngle));
}

AVector AFixedAngleRestraint::GetGradient ( int  WhichGroup )

virtual

Implements ARestraint.

Definition at line 924 of file FreeEnergyRestrain.C.

References AnAngleRestraint::GetGrad().

                                                        {
//---------------------------------------------------------------------------
// return the gradient for this fixed angle restraint.
//---------------------------------------------------------------------------
  return(GetGrad(WhichGroup, m_RefAngle));
}

double AFixedAngleRestraint::GetRefAngle ( )

inline

Definition at line 316 of file FreeEnergyRestrain.h.

{return(m_RefAngle);}

void AFixedAngleRestraint::GetStr ( char *  Str )

inlinevirtual

Implements ARestraint.

Definition at line 319 of file FreeEnergyRestrain.h.

                            {
    strcpy(Str, "Fixed   Angle    Restraint");
  }

void AFixedAngleRestraint::SetRefAngle ( double  Angle )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 315 of file FreeEnergyRestrain.h.

{m_RefAngle=Angle;}

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

• FreeEnergyRestrain.h
• FreeEnergyRestrain.C