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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 ()

Member Function Documentation

double AForcingAngleRestraint::Get_dU_dLambda (   )  [virtual]
 

Reimplemented from ARestraint.

Definition at line 990 of file FreeEnergyRestrain.C.

References Angle, and ARestraint::GetAngle().

00990                                               {
00991 //---------------------------------------------------------------------------
00992 // return dU/dLambda for this forcing angle restraint
00993 //---------------------------------------------------------------------------
00994   double  Angle;
00995   double  RefAngle;
00996 
00997   Angle = GetAngle(m_pCOMs[0], m_pCOMs[1], m_pCOMs[2]);
00998   RefAngle = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
00999   return( m_Kf * m_LambdaKf * (Angle-RefAngle)*(m_StartAngle-m_StopAngle) );
01000 }

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

Implements AnAngleRestraint.

Definition at line 364 of file FreeEnergyRestrain.h.

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

double AForcingAngleRestraint::GetEnergy (   )  [virtual]
 

Implements ARestraint.

Definition at line 968 of file FreeEnergyRestrain.C.

References AnAngleRestraint::GetE().

00968                                          {
00969 //---------------------------------------------------------------------------
00970 // return the Energy for this forcing angle restraint.
00971 //---------------------------------------------------------------------------
00972   double  RefAngle;
00973 
00974   RefAngle = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
00975   return(GetE(RefAngle, m_LambdaKf));
00976 }

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

Implements ARestraint.

Definition at line 979 of file FreeEnergyRestrain.C.

References AnAngleRestraint::GetGrad().

00979                                                           {
00980 //---------------------------------------------------------------------------
00981 // return the gradient for this forcing angle restraint.
00982 //---------------------------------------------------------------------------
00983   double  RefAngle;
00984 
00985   RefAngle = m_StopAngle*m_LambdaRef + m_StartAngle*(1.0-m_LambdaRef);
00986   return(GetGrad(WhichGroup, RefAngle, m_LambdaKf));
00987 }

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 Bool_t.

00360 {return(kTrue);}

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

Reimplemented from ARestraint.

Definition at line 353 of file FreeEnergyRestrain.h.

References Angle.

00353 {m_StartAngle=Angle;}

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

Reimplemented from ARestraint.

Definition at line 354 of file FreeEnergyRestrain.h.

References Angle.

00354 {m_StopAngle=Angle;}

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