ABoundDistRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for ABoundDistRestraint:

Public Member Functions
void	SetRefDist (double Dist)
void	SetBound (Bound_t Bound)
double	GetRefDist ()
Bound_t	GetBound ()
double	GetEnergy ()
AVector	GetGradient (int WhichGroup)
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 Bool_t	IsForcing ()
virtual double	Get_dU_dLambda ()
virtual void	SetRefPos (AVector)
virtual void	SetRefAngle (double)
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 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 260 of file FreeEnergyRestrain.h.

Member Function Documentation

GetBound()

Bound_t ABoundDistRestraint::GetBound ( )

inline

Definition at line 271 of file FreeEnergyRestrain.h.

{return(m_Bound);}

GetDistTarget()

double ABoundDistRestraint::GetDistTarget ( )

inlinevirtual

Implements ADistRestraint.

Definition at line 277 of file FreeEnergyRestrain.h.

{return(m_RefDist);}

GetEnergy()

double ABoundDistRestraint::GetEnergy ( )

virtual

Implements ARestraint.

Definition at line 849 of file FreeEnergyRestrain.C.

References AVector::Dist(), ADistRestraint::GetE(), kLower, kUpper, and ARestraint::m_pCOMs.

                                      {
//---------------------------------------------------------------------------
// return the Energy for this bound distance restraint.
//---------------------------------------------------------------------------
  double Dist, E;

  E = 0.0;
  Dist = m_pCOMs[0].Dist(m_pCOMs[1]);
  if (((m_Bound==kUpper) && (Dist>m_RefDist)) ||
      ((m_Bound==kLower) && (Dist<m_RefDist))) {
    E = GetE(m_RefDist);
  }
  return(E);
}

GetGradient()

AVector ABoundDistRestraint::GetGradient ( int  WhichGroup )

virtual

Implements ARestraint.

Definition at line 865 of file FreeEnergyRestrain.C.

References AVector::Dist(), ADistRestraint::GetGrad(), kLower, kUpper, and ARestraint::m_pCOMs.

                                                       {
//---------------------------------------------------------------------------
// return the gradient for this bound distance restraint.
//---------------------------------------------------------------------------
  double  Dist;
  AVector Vec;

  Dist = m_pCOMs[0].Dist(m_pCOMs[1]);
  if (((m_Bound==kUpper) && (Dist>m_RefDist)) ||
      ((m_Bound==kLower) && (Dist<m_RefDist))) {
    Vec = GetGrad(WhichGroup, m_RefDist);
  }
  return(Vec);
}

GetRefDist()

double ABoundDistRestraint::GetRefDist ( )

inline

Definition at line 270 of file FreeEnergyRestrain.h.

{return(m_RefDist);}

GetStr()

void ABoundDistRestraint::GetStr ( char *  Str )

inlinevirtual

Implements ARestraint.

Definition at line 274 of file FreeEnergyRestrain.h.

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

SetBound()

void ABoundDistRestraint::SetBound ( Bound_t  Bound )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 269 of file FreeEnergyRestrain.h.

{m_Bound=Bound;}

SetRefDist()

void ABoundDistRestraint::SetRefDist ( double  Dist )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 268 of file FreeEnergyRestrain.h.

{m_RefDist=Dist;}

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

• FreeEnergyRestrain.h
• FreeEnergyRestrain.C