NAMD
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#include <FreeEnergyRestrain.h>
Public Member Functions | |
void | SetLowerAngle (double Angle) |
void | SetUpperAngle (double Angle) |
void | SetIntervalAngle (double Angle) |
double | GetLowerAngle () |
double | GetUpperAngle () |
double | GetIntervalAngle () |
double | GetEnergy () |
AVector | GetGradient (int WhichGroup) |
void | GetStr (char *Str) |
Bool_t | TwoTargets () |
double | GetDiheTarget1 () |
double | GetDiheTarget2 () |
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ADiheRestraint () | |
void | PrintInfo () |
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ARestraint () | |
virtual | ~ARestraint () |
int | GetNumGroups () |
void | SetKf (double Kf) |
double | GetKf () |
void | SetLambdaKf (double LambdaKf) |
void | SetLambdaRef (double LambdaRef) |
double | GetLambdaKf () |
double | GetLambdaRef () |
void | SetGroup (AGroup &Group, int GroupIndex) |
void | SetGroups (AGroup &Group1) |
void | SetGroups (AGroup &Group1, AGroup &Group2) |
void | SetGroups (AGroup &Group1, AGroup &Group2, AGroup &Group3) |
void | SetGroups (AGroup &Group1, AGroup &Group2, AGroup &Group3, AGroup &Group4) |
void | UpdateCOMs (GlobalMasterFreeEnergy &CFE) |
void | DistributeForce (int WhichGroup, AVector Force, GlobalMasterFreeEnergy &CFE) |
virtual Bool_t | IsForcing () |
virtual double | Get_dU_dLambda () |
virtual void | SetRefPos (AVector) |
virtual void | SetRefDist (double) |
virtual void | SetRefAngle (double) |
virtual void | SetBound (Bound_t) |
virtual void | SetStartPos (AVector) |
virtual void | SetStopPos (AVector) |
virtual void | SetStartDist (double) |
virtual void | SetStopDist (double) |
virtual void | SetStartAngle (double) |
virtual void | SetStopAngle (double) |
Additional Inherited Members | |
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double | GetE (double RefDihe, double Const) |
AVector | GetGrad (int WhichGroup, double RefDihe, double Const) |
AVector | gradU (AVector &P1P2P3, AVector &P4P5P6, AVector &dP1, AVector &dP2, AVector &dP3, AVector &dP4, AVector &dP5, AVector &dP6) |
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double | GetAngle (AVector &A, AVector &B, AVector &C) |
double | GetDihe (AVector &A, AVector &B, AVector &C, AVector &D) |
void | EarlyExit (const char *Str, int AtomID) |
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double | m_Kf |
int | m_NumGroups |
AGroup * | m_pGroups |
AVector * | m_pCOMs |
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static double | m_LambdaKf = 1.0 |
static double | m_LambdaRef = 0.0 |
Definition at line 392 of file FreeEnergyRestrain.h.
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inlinevirtual |
Implements ADiheRestraint.
Definition at line 413 of file FreeEnergyRestrain.h.
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inlinevirtual |
Implements ADiheRestraint.
Definition at line 414 of file FreeEnergyRestrain.h.
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virtual |
Implements ARestraint.
Definition at line 1015 of file FreeEnergyRestrain.C.
References ARestraint::GetDihe(), ADiheRestraint::GetE(), ARestraint::m_Kf, and ARestraint::m_pCOMs.
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virtual |
Implements ARestraint.
Definition at line 1043 of file FreeEnergyRestrain.C.
References ARestraint::GetDihe(), ADiheRestraint::GetGrad(), ARestraint::m_Kf, and ARestraint::m_pCOMs.
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inline |
Definition at line 406 of file FreeEnergyRestrain.h.
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inline |
Definition at line 404 of file FreeEnergyRestrain.h.
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inlinevirtual |
Implements ARestraint.
Definition at line 409 of file FreeEnergyRestrain.h.
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inline |
Definition at line 405 of file FreeEnergyRestrain.h.
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inlinevirtual |
Reimplemented from ARestraint.
Definition at line 403 of file FreeEnergyRestrain.h.
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inlinevirtual |
Reimplemented from ARestraint.
Definition at line 401 of file FreeEnergyRestrain.h.
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inlinevirtual |
Reimplemented from ARestraint.
Definition at line 402 of file FreeEnergyRestrain.h.
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inlinevirtual |
Implements ADiheRestraint.
Definition at line 412 of file FreeEnergyRestrain.h.
References kTrue.