AFixedPosRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AFixedPosRestraint:

Public Member Functions
void	SetRefPos (AVector Pos)
AVector	GetRefPos ()
double	GetEnergy ()
AVector	GetGradient (int WhichGroup)
void	GetStr (char *Str)
AVector	GetPosTarget ()
double	GetDistance ()
Public Member Functions inherited from APosRestraint
	APosRestraint ()
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	SetRefDist (double)
virtual void	SetRefAngle (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 APosRestraint
double	GetE (AVector RefPos, double LambdaKf=1.0)
AVector	GetGrad (int WhichGroup, AVector RefPos, 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 169 of file FreeEnergyRestrain.h.

Member Function Documentation

GetDistance()

double AFixedPosRestraint::GetDistance ( )

inlinevirtual

Implements APosRestraint.

Definition at line 184 of file FreeEnergyRestrain.h.

References AVector::Dist(), and ARestraint::m_pCOMs.

{return(m_RefPos.Dist(m_pCOMs[0]));}

GetEnergy()

double AFixedPosRestraint::GetEnergy ( )

virtual

Implements ARestraint.

Definition at line 731 of file FreeEnergyRestrain.C.

References APosRestraint::GetE().

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

GetGradient()

AVector AFixedPosRestraint::GetGradient ( int  WhichGroup )

virtual

Implements ARestraint.

Definition at line 739 of file FreeEnergyRestrain.C.

References APosRestraint::GetGrad().

                                                      {
//-------------------------------------------------------------------------
// return the Gradient for this fixed position restraint.
//-------------------------------------------------------------------------
  return(GetGrad(WhichGroup, m_RefPos));
}

GetPosTarget()

AVector AFixedPosRestraint::GetPosTarget ( )

inlinevirtual

Implements APosRestraint.

Definition at line 183 of file FreeEnergyRestrain.h.

{return(m_RefPos);}

GetRefPos()

AVector AFixedPosRestraint::GetRefPos ( )

inline

Definition at line 177 of file FreeEnergyRestrain.h.

{return(m_RefPos);}

GetStr()

void AFixedPosRestraint::GetStr ( char *  Str )

inlinevirtual

Implements ARestraint.

Definition at line 180 of file FreeEnergyRestrain.h.

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

SetRefPos()

void AFixedPosRestraint::SetRefPos ( AVector  Pos )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 176 of file FreeEnergyRestrain.h.

{m_RefPos=Pos;}

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

• FreeEnergyRestrain.h
• FreeEnergyRestrain.C