AForcingDiheRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AForcingDiheRestraint:

ADiheRestraint ARestraint List of all members.

Public Member Functions

void SetStartAngle (double Angle)
void SetStopAngle (double Angle)
double GetStartAngle ()
double GetStopAngle ()
double GetEnergy ()
AVector GetGradient (int WhichGroup)
double Get_dU_dLambda ()
Bool_t IsForcing ()
void GetStr (char *Str)
Bool_t TwoTargets ()
double GetDiheTarget1 ()
double GetDiheTarget2 ()

Detailed Description

Definition at line 417 of file FreeEnergyRestrain.h.


Member Function Documentation

double AForcingDiheRestraint::Get_dU_dLambda (  )  [virtual]

Reimplemented from ARestraint.

Definition at line 1086 of file FreeEnergyRestrain.C.

References ARestraint::GetDihe(), ARestraint::m_Kf, ARestraint::m_LambdaKf, ARestraint::m_LambdaRef, and ARestraint::m_pCOMs.

01086                                              {
01087 //---------------------------------------------------------------------------
01088 // return dU/dLambda for this forcing dihedral angle restraint
01089 //---------------------------------------------------------------------------
01090   double  Dihe;
01091   double  RefDihe;
01092   
01093   Dihe = GetDihe(m_pCOMs[0], m_pCOMs[1], m_pCOMs[2], m_pCOMs[3]);
01094   RefDihe = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
01095   return((m_Kf/2)*m_LambdaKf * sin(Dihe-RefDihe) * (m_StartAngle-m_StopAngle));
01096 }

double AForcingDiheRestraint::GetDiheTarget1 (  )  [inline, virtual]

Implements ADiheRestraint.

Definition at line 437 of file FreeEnergyRestrain.h.

References ARestraint::m_LambdaRef.

00437                            {
00438     return(m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef));
00439   }

double AForcingDiheRestraint::GetDiheTarget2 (  )  [inline, virtual]

Implements ADiheRestraint.

Definition at line 440 of file FreeEnergyRestrain.h.

00440 {return(0);}

double AForcingDiheRestraint::GetEnergy (  )  [virtual]

Implements ARestraint.

Definition at line 1064 of file FreeEnergyRestrain.C.

References ADiheRestraint::GetE(), ARestraint::m_Kf, ARestraint::m_LambdaKf, and ARestraint::m_LambdaRef.

01064                                         {
01065 //---------------------------------------------------------------------------
01066 // return the Energy for this forcing dihedral angle restraint.
01067 //---------------------------------------------------------------------------
01068   double  RefDihe;
01069 
01070   RefDihe = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
01071   return(GetE(RefDihe, m_Kf*m_LambdaKf));
01072 }

AVector AForcingDiheRestraint::GetGradient ( int  WhichGroup  )  [virtual]

Implements ARestraint.

Definition at line 1075 of file FreeEnergyRestrain.C.

References ADiheRestraint::GetGrad(), ARestraint::m_Kf, ARestraint::m_LambdaKf, and ARestraint::m_LambdaRef.

01075                                                          {
01076 //---------------------------------------------------------------------------
01077 // return the gradient for this forcing dihedral angle restraint.
01078 //---------------------------------------------------------------------------
01079   double  RefDihe;
01080   
01081   RefDihe = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
01082   return(GetGrad(WhichGroup, RefDihe, m_Kf*m_LambdaKf));
01083 }

double AForcingDiheRestraint::GetStartAngle (  )  [inline]

Definition at line 427 of file FreeEnergyRestrain.h.

00427 {return(m_StartAngle);}

double AForcingDiheRestraint::GetStopAngle (  )  [inline]

Definition at line 428 of file FreeEnergyRestrain.h.

00428 {return(m_StopAngle);}

void AForcingDiheRestraint::GetStr ( char *  Str  )  [inline, virtual]

Implements ARestraint.

Definition at line 433 of file FreeEnergyRestrain.h.

00433                             {
00434     strcpy(Str, "Forcing Dihedral Restraint");
00435   }

Bool_t AForcingDiheRestraint::IsForcing (  )  [inline, virtual]

Reimplemented from ARestraint.

Definition at line 432 of file FreeEnergyRestrain.h.

References kTrue.

00432 {return(kTrue);}

void AForcingDiheRestraint::SetStartAngle ( double  Angle  )  [inline, virtual]

Reimplemented from ARestraint.

Definition at line 425 of file FreeEnergyRestrain.h.

00425 {m_StartAngle=Angle;}

void AForcingDiheRestraint::SetStopAngle ( double  Angle  )  [inline, virtual]

Reimplemented from ARestraint.

Definition at line 426 of file FreeEnergyRestrain.h.

00426 {m_StopAngle=Angle;}

Bool_t AForcingDiheRestraint::TwoTargets (  )  [inline, virtual]

Implements ADiheRestraint.

Definition at line 436 of file FreeEnergyRestrain.h.

References kFalse.

00436 {return(kFalse);}


The documentation for this class was generated from the following files:
Generated on Mon Jun 18 01:17:16 2018 for NAMD by  doxygen 1.4.7