AFixedDiheRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AFixedDiheRestraint:

Public Member Functions
void	SetRefAngle (double Angle)
double	GetRefAngle ()
double	GetEnergy ()
AVector	GetGradient (int WhichGroup)
void	GetStr (char *Str)
Bool_t	TwoTargets ()
double	GetDiheTarget1 ()
double	GetDiheTarget2 ()
Public Member Functions inherited from ADiheRestraint
	ADiheRestraint ()
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 ADiheRestraint
double	GetE (double RefDihe, double Const)
AVector	GetGrad (int WhichGroup, double RefDihe, double Const)
AVector	gradU (AVector &P1P2P3, AVector &P4P5P6, AVector &dP1, AVector &dP2, AVector &dP3, AVector &dP4, AVector &dP5, AVector &dP6)
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 373 of file FreeEnergyRestrain.h.

Member Function Documentation

double AFixedDiheRestraint::GetDiheTarget1 ( )

inlinevirtual

Implements ADiheRestraint.

Definition at line 388 of file FreeEnergyRestrain.h.

{return(m_RefAngle);}

double AFixedDiheRestraint::GetDiheTarget2 ( )

inlinevirtual

Implements ADiheRestraint.

Definition at line 389 of file FreeEnergyRestrain.h.

{return(0);}

double AFixedDiheRestraint::GetEnergy ( )

virtual

Implements ARestraint.

Definition at line 999 of file FreeEnergyRestrain.C.

References ADiheRestraint::GetE(), and ARestraint::m_Kf.

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

AVector AFixedDiheRestraint::GetGradient ( int  WhichGroup )

virtual

Implements ARestraint.

Definition at line 1007 of file FreeEnergyRestrain.C.

References ADiheRestraint::GetGrad(), and ARestraint::m_Kf.

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

double AFixedDiheRestraint::GetRefAngle ( )

inline

Definition at line 381 of file FreeEnergyRestrain.h.

{return(m_RefAngle);}

void AFixedDiheRestraint::GetStr ( char *  Str )

inlinevirtual

Implements ARestraint.

Definition at line 384 of file FreeEnergyRestrain.h.

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

void AFixedDiheRestraint::SetRefAngle ( double  Angle )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 380 of file FreeEnergyRestrain.h.

{m_RefAngle=Angle;}

Bool_t AFixedDiheRestraint::TwoTargets ( )

inlinevirtual

Implements ADiheRestraint.

Definition at line 387 of file FreeEnergyRestrain.h.

References kFalse.

{return(kFalse);}

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

• FreeEnergyRestrain.h
• FreeEnergyRestrain.C