AForcingDistRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AForcingDistRestraint:

ADistRestraint ARestraint List of all members.

Public Member Functions

void SetStartDist (double Dist)
void SetStopDist (double Dist)
double GetStartDist ()
double GetStopDist ()
double GetEnergy ()
AVector GetGradient (int WhichGroup)
double Get_dU_dLambda ()
Bool_t IsForcing ()
void GetStr (char *Str)
double GetDistTarget ()

Detailed Description

Definition at line 280 of file FreeEnergyRestrain.h.


Member Function Documentation

double AForcingDistRestraint::Get_dU_dLambda (  )  [virtual]

Reimplemented from ARestraint.

Definition at line 907 of file FreeEnergyRestrain.C.

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

00907                                              {
00908 //---------------------------------------------------------------------------
00909 // return dU/dLambda for this forcing distance restraint
00910 //---------------------------------------------------------------------------
00911   double  Dist;
00912   double  RefDist;
00913   
00914   Dist = m_pCOMs[0].Dist(m_pCOMs[1]);
00915   RefDist = m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef);
00916   return( m_Kf * m_LambdaKf * (Dist-RefDist)*(m_StartDist-m_StopDist) );
00917 }

double AForcingDistRestraint::GetDistTarget (  )  [inline, virtual]

Implements ADistRestraint.

Definition at line 299 of file FreeEnergyRestrain.h.

References ARestraint::m_LambdaRef.

00299                           {
00300     return(m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef));
00301   }

double AForcingDistRestraint::GetEnergy (  )  [virtual]

Implements ARestraint.

Definition at line 885 of file FreeEnergyRestrain.C.

References ADistRestraint::GetE(), ARestraint::m_LambdaKf, and ARestraint::m_LambdaRef.

00885                                         {
00886 //---------------------------------------------------------------------------
00887 // return the Energy for this forcing distance restraint.
00888 //---------------------------------------------------------------------------
00889   double  RefDist;
00890 
00891   RefDist = m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef);
00892   return(GetE(RefDist, m_LambdaKf));
00893 }

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

Implements ARestraint.

Definition at line 896 of file FreeEnergyRestrain.C.

References ADistRestraint::GetGrad(), ARestraint::m_LambdaKf, and ARestraint::m_LambdaRef.

00896                                                          {
00897 //---------------------------------------------------------------------------
00898 // return the gradient for this forcing distance restraint.
00899 //---------------------------------------------------------------------------
00900   double  RefDist;
00901   
00902   RefDist = m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef);
00903   return(GetGrad(WhichGroup, RefDist, m_LambdaKf));
00904 }

double AForcingDistRestraint::GetStartDist (  )  [inline]

Definition at line 290 of file FreeEnergyRestrain.h.

00290 {return(m_StartDist);}

double AForcingDistRestraint::GetStopDist (  )  [inline]

Definition at line 291 of file FreeEnergyRestrain.h.

00291 {return(m_StopDist);}

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

Implements ARestraint.

Definition at line 296 of file FreeEnergyRestrain.h.

00296                             {
00297     strcpy(Str, "Forcing Distance Restraint");
00298   }

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

Reimplemented from ARestraint.

Definition at line 295 of file FreeEnergyRestrain.h.

References kTrue.

00295 {return(kTrue);}

void AForcingDistRestraint::SetStartDist ( double  Dist  )  [inline, virtual]

Reimplemented from ARestraint.

Definition at line 288 of file FreeEnergyRestrain.h.

00288 {m_StartDist=Dist;}

void AForcingDistRestraint::SetStopDist ( double  Dist  )  [inline, virtual]

Reimplemented from ARestraint.

Definition at line 289 of file FreeEnergyRestrain.h.

00289 {m_StopDist=Dist;}


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