Public Member Functions | List of all members
AFixedAngleRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AFixedAngleRestraint:
AnAngleRestraint ARestraint

Public Member Functions

void SetRefAngle (double Angle)
double GetRefAngle ()
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 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 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
- Static Protected Attributes inherited from ARestraint
static double m_LambdaKf = 1.0
static double m_LambdaRef = 0.0

Detailed Description

Definition at line 308 of file FreeEnergyRestrain.h.

Member Function Documentation

double AFixedAngleRestraint::GetAngleTarget ( )

Implements AnAngleRestraint.

Definition at line 322 of file FreeEnergyRestrain.h.

322 {return(m_RefAngle);}
double AFixedAngleRestraint::GetEnergy ( )

Implements ARestraint.

Definition at line 916 of file FreeEnergyRestrain.C.

References AnAngleRestraint::GetE().

916  {
917 //---------------------------------------------------------------------------
918 // return the Energy for this fixed angle restraint.
919 //---------------------------------------------------------------------------
920  return(GetE(m_RefAngle));
921 }
double GetE(double RefAngle, double LambdaKf=1.0)
AVector AFixedAngleRestraint::GetGradient ( int  WhichGroup)

Implements ARestraint.

Definition at line 924 of file FreeEnergyRestrain.C.

References AnAngleRestraint::GetGrad().

924  {
925 //---------------------------------------------------------------------------
926 // return the gradient for this fixed angle restraint.
927 //---------------------------------------------------------------------------
928  return(GetGrad(WhichGroup, m_RefAngle));
929 }
AVector GetGrad(int WhichGroup, double RefAngle, double LambdaKf=1.0)
double AFixedAngleRestraint::GetRefAngle ( )

Definition at line 316 of file FreeEnergyRestrain.h.

316 {return(m_RefAngle);}
void AFixedAngleRestraint::GetStr ( char *  Str)

Implements ARestraint.

Definition at line 319 of file FreeEnergyRestrain.h.

319  {
320  strcpy(Str, "Fixed Angle Restraint");
321  }
void AFixedAngleRestraint::SetRefAngle ( double  Angle)

Reimplemented from ARestraint.

Definition at line 315 of file FreeEnergyRestrain.h.

315 {m_RefAngle=Angle;}
struct angle Angle

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