AForcingAngleRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AForcingAngleRestraint:

Public Member Functions
void	SetStartAngle (double Angle)
void	SetStopAngle (double Angle)
double	GetStartAngle ()
double	GetStopAngle ()
double	GetEnergy ()
AVector	GetGradient (int WhichGroup)
double	Get_dU_dLambda ()
Bool_t	IsForcing ()
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 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	SetStartDist (double)
virtual void	SetStopDist (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 345 of file FreeEnergyRestrain.h.

Member Function Documentation

double AForcingAngleRestraint::Get_dU_dLambda ( )

virtual

Reimplemented from ARestraint.

Definition at line 986 of file FreeEnergyRestrain.C.

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

                                              {
//---------------------------------------------------------------------------
// return dU/dLambda for this forcing angle restraint
//---------------------------------------------------------------------------
  double  Angle;
  double  RefAngle;

  Angle = GetAngle(m_pCOMs[0], m_pCOMs[1], m_pCOMs[2]);
  RefAngle = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
  return( m_Kf * m_LambdaKf * (Angle-RefAngle)*(m_StartAngle-m_StopAngle) );
}

double AForcingAngleRestraint::GetAngleTarget ( )

inlinevirtual

Implements AnAngleRestraint.

Definition at line 364 of file FreeEnergyRestrain.h.

References ARestraint::m_LambdaRef.

                           {
    return(m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef));
  }

double AForcingAngleRestraint::GetEnergy ( )

virtual

Implements ARestraint.

Definition at line 964 of file FreeEnergyRestrain.C.

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

                                         {
//---------------------------------------------------------------------------
// return the Energy for this forcing angle restraint.
//---------------------------------------------------------------------------
  double  RefAngle;

  RefAngle = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
  return(GetE(RefAngle, m_LambdaKf));
}

AVector AForcingAngleRestraint::GetGradient ( int  WhichGroup )

virtual

Implements ARestraint.

Definition at line 975 of file FreeEnergyRestrain.C.

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

                                                          {
//---------------------------------------------------------------------------
// return the gradient for this forcing angle restraint.
//---------------------------------------------------------------------------
  double  RefAngle;

  RefAngle = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
  return(GetGrad(WhichGroup, RefAngle, m_LambdaKf));
}

double AForcingAngleRestraint::GetStartAngle ( )

inline

Definition at line 355 of file FreeEnergyRestrain.h.

{return(m_StartAngle);}

double AForcingAngleRestraint::GetStopAngle ( )

inline

Definition at line 356 of file FreeEnergyRestrain.h.

{return(m_StopAngle);}

void AForcingAngleRestraint::GetStr ( char *  Str )

inlinevirtual

Implements ARestraint.

Definition at line 361 of file FreeEnergyRestrain.h.

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

Bool_t AForcingAngleRestraint::IsForcing ( )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 360 of file FreeEnergyRestrain.h.

References kTrue.

{return(kTrue);}

void AForcingAngleRestraint::SetStartAngle ( double  Angle )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 353 of file FreeEnergyRestrain.h.

{m_StartAngle=Angle;}

void AForcingAngleRestraint::SetStopAngle ( double  Angle )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 354 of file FreeEnergyRestrain.h.

{m_StopAngle=Angle;}

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

• FreeEnergyRestrain.h
• FreeEnergyRestrain.C