AForcingDiheRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AForcingDiheRestraint:

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)
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 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 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 417 of file FreeEnergyRestrain.h.

Member Function Documentation

double AForcingDiheRestraint::Get_dU_dLambda ( )

virtual

Reimplemented from ARestraint.

Definition at line 1086 of file FreeEnergyRestrain.C.

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

                                             {
//---------------------------------------------------------------------------
// return dU/dLambda for this forcing dihedral angle restraint
//---------------------------------------------------------------------------
  double  Dihe;
  double  RefDihe;
  
  Dihe = GetDihe(m_pCOMs[0], m_pCOMs[1], m_pCOMs[2], m_pCOMs[3]);
  RefDihe = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
  return((m_Kf/2)*m_LambdaKf * sin(Dihe-RefDihe) * (m_StartAngle-m_StopAngle));
}

double AForcingDiheRestraint::GetDiheTarget1 ( )

inlinevirtual

Implements ADiheRestraint.

Definition at line 437 of file FreeEnergyRestrain.h.

References ARestraint::m_LambdaRef.

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

double AForcingDiheRestraint::GetDiheTarget2 ( )

inlinevirtual

Implements ADiheRestraint.

Definition at line 440 of file FreeEnergyRestrain.h.

{return(0);}

double AForcingDiheRestraint::GetEnergy ( )

virtual

Implements ARestraint.

Definition at line 1064 of file FreeEnergyRestrain.C.

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

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

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

AVector AForcingDiheRestraint::GetGradient ( int  WhichGroup )

virtual

Implements ARestraint.

Definition at line 1075 of file FreeEnergyRestrain.C.

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

                                                         {
//---------------------------------------------------------------------------
// return the gradient for this forcing dihedral angle restraint.
//---------------------------------------------------------------------------
  double  RefDihe;
  
  RefDihe = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
  return(GetGrad(WhichGroup, RefDihe, m_Kf*m_LambdaKf));
}

double AForcingDiheRestraint::GetStartAngle ( )

inline

Definition at line 427 of file FreeEnergyRestrain.h.

{return(m_StartAngle);}

double AForcingDiheRestraint::GetStopAngle ( )

inline

Definition at line 428 of file FreeEnergyRestrain.h.

{return(m_StopAngle);}

void AForcingDiheRestraint::GetStr ( char *  Str )

inlinevirtual

Implements ARestraint.

Definition at line 433 of file FreeEnergyRestrain.h.

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

Bool_t AForcingDiheRestraint::IsForcing ( )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 432 of file FreeEnergyRestrain.h.

References kTrue.

{return(kTrue);}

void AForcingDiheRestraint::SetStartAngle ( double  Angle )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 425 of file FreeEnergyRestrain.h.

{m_StartAngle=Angle;}

void AForcingDiheRestraint::SetStopAngle ( double  Angle )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 426 of file FreeEnergyRestrain.h.

{m_StopAngle=Angle;}

Bool_t AForcingDiheRestraint::TwoTargets ( )

inlinevirtual

Implements ADiheRestraint.

Definition at line 436 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