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 903 of file FreeEnergyRestrain.C.

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

00903                                              {
00904 //---------------------------------------------------------------------------
00905 // return dU/dLambda for this forcing distance restraint
00906 //---------------------------------------------------------------------------
00907   double  Dist;
00908   double  RefDist;
00909   
00910   Dist = m_pCOMs[0].Dist(m_pCOMs[1]);
00911   RefDist = m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef);
00912   return( m_Kf * m_LambdaKf * (Dist-RefDist)*(m_StartDist-m_StopDist) );
00913 }

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 881 of file FreeEnergyRestrain.C.

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

00881                                         {
00882 //---------------------------------------------------------------------------
00883 // return the Energy for this forcing distance restraint.
00884 //---------------------------------------------------------------------------
00885   double  RefDist;
00886 
00887   RefDist = m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef);
00888   return(GetE(RefDist, m_LambdaKf));
00889 }

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

Implements ARestraint.

Definition at line 892 of file FreeEnergyRestrain.C.

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

00892                                                          {
00893 //---------------------------------------------------------------------------
00894 // return the gradient for this forcing distance restraint.
00895 //---------------------------------------------------------------------------
00896   double  RefDist;
00897   
00898   RefDist = m_StopDist*m_LambdaRef + m_StartDist*(1.0-m_LambdaRef);
00899   return(GetGrad(WhichGroup, RefDist, m_LambdaKf));
00900 }

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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