AForcingAngleRestraint Class Reference

#include <FreeEnergyRestrain.h>

Inheritance diagram for AForcingAngleRestraint:

AnAngleRestraint 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)
double GetAngleTarget ()

Detailed Description

Definition at line 345 of file FreeEnergyRestrain.h.


Member Function Documentation

double AForcingAngleRestraint::Get_dU_dLambda (  )  [virtual]

Reimplemented from ARestraint.

Definition at line 986 of file FreeEnergyRestrain.C.

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

00986                                               {
00987 //---------------------------------------------------------------------------
00988 // return dU/dLambda for this forcing angle restraint
00989 //---------------------------------------------------------------------------
00990   double  Angle;
00991   double  RefAngle;
00992 
00993   Angle = GetAngle(m_pCOMs[0], m_pCOMs[1], m_pCOMs[2]);
00994   RefAngle = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
00995   return( m_Kf * m_LambdaKf * (Angle-RefAngle)*(m_StartAngle-m_StopAngle) );
00996 }

double AForcingAngleRestraint::GetAngleTarget (  )  [inline, virtual]

Implements AnAngleRestraint.

Definition at line 364 of file FreeEnergyRestrain.h.

References ARestraint::m_LambdaRef.

00364                            {
00365     return(m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef));
00366   }

double AForcingAngleRestraint::GetEnergy (  )  [virtual]

Implements ARestraint.

Definition at line 964 of file FreeEnergyRestrain.C.

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

00964                                          {
00965 //---------------------------------------------------------------------------
00966 // return the Energy for this forcing angle restraint.
00967 //---------------------------------------------------------------------------
00968   double  RefAngle;
00969 
00970   RefAngle = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
00971   return(GetE(RefAngle, m_LambdaKf));
00972 }

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

Implements ARestraint.

Definition at line 975 of file FreeEnergyRestrain.C.

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

00975                                                           {
00976 //---------------------------------------------------------------------------
00977 // return the gradient for this forcing angle restraint.
00978 //---------------------------------------------------------------------------
00979   double  RefAngle;
00980 
00981   RefAngle = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
00982   return(GetGrad(WhichGroup, RefAngle, m_LambdaKf));
00983 }

double AForcingAngleRestraint::GetStartAngle (  )  [inline]

Definition at line 355 of file FreeEnergyRestrain.h.

00355 {return(m_StartAngle);}

double AForcingAngleRestraint::GetStopAngle (  )  [inline]

Definition at line 356 of file FreeEnergyRestrain.h.

00356 {return(m_StopAngle);}

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

Implements ARestraint.

Definition at line 361 of file FreeEnergyRestrain.h.

00361                             {
00362     strcpy(Str, "Forcing Angle    Restraint");
00363   }

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

Reimplemented from ARestraint.

Definition at line 360 of file FreeEnergyRestrain.h.

References kTrue.

00360 {return(kTrue);}

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

Reimplemented from ARestraint.

Definition at line 353 of file FreeEnergyRestrain.h.

00353 {m_StartAngle=Angle;}

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

Reimplemented from ARestraint.

Definition at line 354 of file FreeEnergyRestrain.h.

00354 {m_StopAngle=Angle;}


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