ABoundPosRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for ABoundPosRestraint:

Public Member Functions
void	SetRefPos (AVector Pos)
void	SetRefDist (double Dist)
void	SetBound (Bound_t Bound)
AVector	GetRefPos ()
double	GetRefDist ()
Bound_t	GetBound ()
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	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 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 187 of file FreeEnergyRestrain.h.

Member Function Documentation

Bound_t ABoundPosRestraint::GetBound ( )

inline

Definition at line 201 of file FreeEnergyRestrain.h.

{return(m_Bound);}

double ABoundPosRestraint::GetDistance ( )

inlinevirtual

Implements APosRestraint.

Definition at line 208 of file FreeEnergyRestrain.h.

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

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

double ABoundPosRestraint::GetEnergy ( )

virtual

Implements ARestraint.

Definition at line 747 of file FreeEnergyRestrain.C.

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

                                     {
//--------------------------------------------------------------------
// calculate and return the Energy for this bound position restraint.
//
// Note:  This is an exception because the form for the E term is
//        different from the other postion restraints.
//--------------------------------------------------------------------
  double  E, Dist, Diff;

  E = 0.0;
  Dist = m_pCOMs[0].Dist(m_RefPos);
  if (((m_Bound==kUpper) && (Dist>m_RefDist)) ||
      ((m_Bound==kLower) && (Dist<m_RefDist))) {
    Diff = Dist - m_RefDist;
    E = (m_Kf/2.0) * (Diff*Diff);
  }
  return(E);
}

AVector ABoundPosRestraint::GetGradient ( int  WhichGroup )

virtual

Implements ARestraint.

Definition at line 767 of file FreeEnergyRestrain.C.

References AVector::Dist(), kLower, kUpper, ARestraint::m_Kf, ARestraint::m_pCOMs, and AVector::Set().

                                             {
//---------------------------------------------------------------------------
// calculate and return the gradient for this bound position restraint.
//
// Note:  This is an exception because the form for the E term is
//        different from the other postion restraints.
//---------------------------------------------------------------------------
  double  Dist;
  AVector Vec;   // Vec is initialized to (0,0,0)

  // WhichGroup = 0;  // don't care -- there's only 1 atom restrained
  Dist = m_pCOMs[0].Dist(m_RefPos);
  if (((m_Bound==kUpper) && (Dist>m_RefDist)) ||
      ((m_Bound==kLower) && (Dist<m_RefDist))) {
    Vec.Set(m_pCOMs[0][0] - m_RefPos[0],
            m_pCOMs[0][1] - m_RefPos[1],
            m_pCOMs[0][2] - m_RefPos[2]);
    Vec *= m_Kf * (Dist - m_RefDist) / Dist;
  }
  return(Vec);
}

AVector ABoundPosRestraint::GetPosTarget ( )

inlinevirtual

Implements APosRestraint.

Definition at line 207 of file FreeEnergyRestrain.h.

{return(m_RefPos);}

double ABoundPosRestraint::GetRefDist ( )

inline

Definition at line 200 of file FreeEnergyRestrain.h.

{return(m_RefDist);}

AVector ABoundPosRestraint::GetRefPos ( )

inline

Definition at line 199 of file FreeEnergyRestrain.h.

{return(m_RefPos);}

void ABoundPosRestraint::GetStr ( char *  Str )

inlinevirtual

Implements ARestraint.

Definition at line 204 of file FreeEnergyRestrain.h.

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

void ABoundPosRestraint::SetBound ( Bound_t  Bound )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 198 of file FreeEnergyRestrain.h.

{m_Bound=Bound;}

void ABoundPosRestraint::SetRefDist ( double  Dist )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 197 of file FreeEnergyRestrain.h.

{m_RefDist=Dist;}

void ABoundPosRestraint::SetRefPos ( AVector  Pos )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 196 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