#include <FreeEnergyRestrain.h>

Inheritance diagram for ABoundAngleRestraint:

Public Member Functions
void	SetRefAngle (double Angle)

void	SetBound (Bound_t Bound)

double	GetRefAngle ()

Bound_t	GetBound ()

double	GetEnergy ()

AVector	GetGradient (int WhichGroup)

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 Bool_t	IsForcing ()

virtual double	Get_dU_dLambda ()

virtual void	SetRefPos (AVector)

virtual void	SetRefDist (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 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 325 of file FreeEnergyRestrain.h.

Member Function Documentation

double ABoundAngleRestraint::GetAngleTarget ( )

inlinevirtual

Implements AnAngleRestraint.

Definition at line 342 of file FreeEnergyRestrain.h.

342 {return(m_RefAngle);}

Bound_t ABoundAngleRestraint::GetBound ( )

inline

Definition at line 336 of file FreeEnergyRestrain.h.

336 {return(m_Bound);}

double ABoundAngleRestraint::GetEnergy ( )

virtual

Implements ARestraint.

Definition at line 932 of file FreeEnergyRestrain.C.

References ARestraint::GetAngle(), AnAngleRestraint::GetE(), kLower, kUpper, and ARestraint::m_pCOMs.

                                        {
 //---------------------------------------------------------------------------
 // return the Energy for this bound angle restraint.
 //---------------------------------------------------------------------------
   double  E, Angle;
 
   E = 0.0;
   Angle = GetAngle(m_pCOMs[0], m_pCOMs[1], m_pCOMs[2]);
   if (((m_Bound==kUpper) && (Angle>m_RefAngle)) ||
       ((m_Bound==kLower) && (Angle<m_RefAngle))) {
     E = GetE(m_RefAngle);
   }
   return(E);
 }

AVector ABoundAngleRestraint::GetGradient ( int WhichGroup )

virtual

Implements ARestraint.

Definition at line 948 of file FreeEnergyRestrain.C.

References ARestraint::GetAngle(), AnAngleRestraint::GetGrad(), kLower, kUpper, and ARestraint::m_pCOMs.

                                                         {
 //---------------------------------------------------------------------------
 // return the gradient for this bound angle restraint
 //---------------------------------------------------------------------------
   double  Angle;
   AVector Vec;
 
   Angle = GetAngle(m_pCOMs[0], m_pCOMs[1], m_pCOMs[2]);
   if (((m_Bound==kUpper) && (Angle>m_RefAngle)) ||
       ((m_Bound==kLower) && (Angle<m_RefAngle))) {
     Vec = GetGrad(WhichGroup, m_RefAngle);
   }
   return(Vec);
 }

double ABoundAngleRestraint::GetRefAngle ( )

inline

Definition at line 335 of file FreeEnergyRestrain.h.

335 {return(m_RefAngle);}

void ABoundAngleRestraint::GetStr ( char * Str )

inlinevirtual

Implements ARestraint.

Definition at line 339 of file FreeEnergyRestrain.h.

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

void ABoundAngleRestraint::SetBound ( Bound_t Bound )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 334 of file FreeEnergyRestrain.h.

334 {m_Bound=Bound;}

void ABoundAngleRestraint::SetRefAngle ( double Angle )

inlinevirtual

Reimplemented from ARestraint.

Definition at line 333 of file FreeEnergyRestrain.h.

333 {m_RefAngle=Angle;}

Angle

struct angle Angle

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

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation