NAMD
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#include <FreeEnergyRestrain.h>
Additional Inherited Members | |
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double | GetE (AVector RefPos, double LambdaKf=1.0) |
AVector | GetGrad (int WhichGroup, AVector RefPos, double LambdaKf=1.0) |
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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 187 of file FreeEnergyRestrain.h.
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inline |
Definition at line 201 of file FreeEnergyRestrain.h.
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inlinevirtual |
Implements APosRestraint.
Definition at line 208 of file FreeEnergyRestrain.h.
References AVector::Dist(), and ARestraint::m_pCOMs.
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virtual |
Implements ARestraint.
Definition at line 747 of file FreeEnergyRestrain.C.
References AVector::Dist(), kLower, kUpper, ARestraint::m_Kf, and ARestraint::m_pCOMs.
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virtual |
Implements ARestraint.
Definition at line 767 of file FreeEnergyRestrain.C.
References AVector::Dist(), kLower, kUpper, ARestraint::m_Kf, ARestraint::m_pCOMs, and AVector::Set().
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inlinevirtual |
Implements APosRestraint.
Definition at line 207 of file FreeEnergyRestrain.h.
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inline |
Definition at line 200 of file FreeEnergyRestrain.h.
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inline |
Definition at line 199 of file FreeEnergyRestrain.h.
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inlinevirtual |
Implements ARestraint.
Definition at line 204 of file FreeEnergyRestrain.h.
Reimplemented from ARestraint.
Definition at line 198 of file FreeEnergyRestrain.h.
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inlinevirtual |
Reimplemented from ARestraint.
Definition at line 197 of file FreeEnergyRestrain.h.
Reimplemented from ARestraint.
Definition at line 196 of file FreeEnergyRestrain.h.