Public Member Functions | List of all members
AFixedDistRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AFixedDistRestraint:
ADistRestraint ARestraint

Public Member Functions

void SetRefDist (double Dist)
double GetRefDist ()
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 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)
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
- Static Protected Attributes inherited from ARestraint
static double m_LambdaKf = 1.0
static double m_LambdaRef = 0.0

Detailed Description

Definition at line 243 of file FreeEnergyRestrain.h.

Member Function Documentation

double AFixedDistRestraint::GetDistTarget ( )

Implements ADistRestraint.

Definition at line 257 of file FreeEnergyRestrain.h.

257 {return(m_RefDist);}
double AFixedDistRestraint::GetEnergy ( )

Implements ARestraint.

Definition at line 833 of file FreeEnergyRestrain.C.

References ADistRestraint::GetE().

833  {
834 //---------------------------------------------------------------------------
835 // return the Energy for this fixed distance restraint.
836 //---------------------------------------------------------------------------
837  return(GetE(m_RefDist));
838 }
double GetE(double RefDist, double LambdaKf=1.0)
AVector AFixedDistRestraint::GetGradient ( int  WhichGroup)

Implements ARestraint.

Definition at line 841 of file FreeEnergyRestrain.C.

References ADistRestraint::GetGrad().

841  {
842 //---------------------------------------------------------------------------
843 // return the gradient for this fixed distance restraint.
844 //---------------------------------------------------------------------------
845  return(GetGrad(WhichGroup, m_RefDist));
846 }
AVector GetGrad(int WhichGroup, double RefDist, double LambdaKf=1.0)
double AFixedDistRestraint::GetRefDist ( )

Definition at line 251 of file FreeEnergyRestrain.h.

251 {return(m_RefDist);}
void AFixedDistRestraint::GetStr ( char *  Str)

Implements ARestraint.

Definition at line 254 of file FreeEnergyRestrain.h.

254  {
255  strcpy(Str, "Fixed Distance Restraint");
256  }
void AFixedDistRestraint::SetRefDist ( double  Dist)

Reimplemented from ARestraint.

Definition at line 250 of file FreeEnergyRestrain.h.

250 {m_RefDist=Dist;}

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