AForcingDistRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AForcingDistRestraint:

Public Member Functions
void	SetStartDist (double Dist)
void	SetStopDist (double Dist)
double	GetStartDist ()
double	GetStopDist ()
double	GetEnergy ()
AVector	GetGradient (int WhichGroup)
double	Get_dU_dLambda ()
Bool_t	IsForcing ()
void	GetStr (char *Str)
double	GetDistTarget ()
Public Member Functions inherited from ADistRestraint
	ADistRestraint ()
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 void	SetRefPos (AVector)
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	SetStartAngle (double)
virtual void	SetStopAngle (double)

Additional Inherited Members
Protected Member Functions inherited from ADistRestraint
double	GetE (double RefDist, double LambdaKf=1.0)
AVector	GetGrad (int WhichGroup, double RefDist, 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 280 of file FreeEnergyRestrain.h.

Member Function Documentation

double AForcingDistRestraint::Get_dU_dLambda ( )

virtual

Reimplemented from ARestraint.

Definition at line 903 of file FreeEnergyRestrain.C.

References AVector::Dist(), ARestraint::m_Kf, ARestraint::m_LambdaKf, ARestraint::m_LambdaRef, and ARestraint::m_pCOMs.

                                             {
//---------------------------------------------------------------------------
// return dU/dLambda for this forcing distance restraint
//---------------------------------------------------------------------------
  double  Dist;
  double  RefDist;
  
  Dist = m_pCOMs[0].Dist(m_pCOMs[1]);
  RefDist = m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef);
  return( m_Kf * m_LambdaKf * (Dist-RefDist)*(m_StartDist-m_StopDist) );
}

double AForcingDistRestraint::GetDistTarget ( )

inlinevirtual

Implements ADistRestraint.

Definition at line 299 of file FreeEnergyRestrain.h.

References ARestraint::m_LambdaRef.

                          {
    return(m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef));
  }

double AForcingDistRestraint::GetEnergy ( )

virtual

Implements ARestraint.

Definition at line 881 of file FreeEnergyRestrain.C.

References ADistRestraint::GetE(), ARestraint::m_LambdaKf, and ARestraint::m_LambdaRef.

                                        {
//---------------------------------------------------------------------------
// return the Energy for this forcing distance restraint.
//---------------------------------------------------------------------------
  double  RefDist;

  RefDist = m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef);
  return(GetE(RefDist, m_LambdaKf));
}

AVector AForcingDistRestraint::GetGradient ( int  WhichGroup )

virtual

Implements ARestraint.

Definition at line 892 of file FreeEnergyRestrain.C.

References ADistRestraint::GetGrad(), ARestraint::m_LambdaKf, and ARestraint::m_LambdaRef.

                                                         {
//---------------------------------------------------------------------------
// return the gradient for this forcing distance restraint.
//---------------------------------------------------------------------------
  double  RefDist;
  
  RefDist = m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef);
  return(GetGrad(WhichGroup, RefDist, m_LambdaKf));
}

double AForcingDistRestraint::GetStartDist ( )

inline

Definition at line 290 of file FreeEnergyRestrain.h.

{return(m_StartDist);}

double AForcingDistRestraint::GetStopDist ( )

inline

Definition at line 291 of file FreeEnergyRestrain.h.

{return(m_StopDist);}

void AForcingDistRestraint::GetStr ( char *  Str )

inlinevirtual

Implements ARestraint.

Definition at line 296 of file FreeEnergyRestrain.h.

                            {
    strcpy(Str, "Forcing Distance Restraint");
  }

Bool_t AForcingDistRestraint::IsForcing ( )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 295 of file FreeEnergyRestrain.h.

References kTrue.

{return(kTrue);}

void AForcingDistRestraint::SetStartDist ( double  Dist )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 288 of file FreeEnergyRestrain.h.

{m_StartDist=Dist;}

void AForcingDistRestraint::SetStopDist ( double  Dist )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 289 of file FreeEnergyRestrain.h.

{m_StopDist=Dist;}

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

• FreeEnergyRestrain.h
• FreeEnergyRestrain.C