NAMD
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#include <FreeEnergyRMgr.h>
Public Member Functions | |
ARestraintManager () | |
~ARestraintManager () | |
ARestraint * | operator[] (int Index) |
void | Add (ARestraint *pRestraint) |
int | GetNumRestraints () |
void | UpdateCOMs (GlobalMasterFreeEnergy &CFE) |
void | AddForces (GlobalMasterFreeEnergy &CFE) |
void | PrintEnergyInfo () |
void | PrintRestraintInfo () |
void | Print_dU_dLambda_Info () |
double | Sum_dU_dLambdas () |
Bool_t | ThereIsAForcingRestraint () |
void | PrintPreInfo (int Index) |
void | SetLambdaKf (double LambdaKf) |
void | SetLambdaRef (double LambdaRef) |
void | SetLambdas (double LambdaKf, double LambdaRef) |
Definition at line 23 of file FreeEnergyRMgr.h.
ARestraintManager::ARestraintManager | ( | ) |
Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 27 of file FreeEnergyRMgr.C.
References kNumToStart.
ARestraintManager::~ARestraintManager | ( | ) |
Definition at line 37 of file FreeEnergyRMgr.C.
void ARestraintManager::Add | ( | ARestraint * | pRestraint | ) |
Definition at line 60 of file FreeEnergyRMgr.C.
References kMultiplier.
Referenced by ReadRestraints().
void ARestraintManager::AddForces | ( | GlobalMasterFreeEnergy & | CFE | ) |
Definition at line 98 of file FreeEnergyRMgr.C.
References ARestraint::DistributeForce(), ARestraint::GetGradient(), and ARestraint::GetNumGroups().
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Definition at line 35 of file FreeEnergyRMgr.h.
ARestraint * ARestraintManager::operator[] | ( | int | Index | ) |
void ARestraintManager::Print_dU_dLambda_Info | ( | ) |
Definition at line 175 of file FreeEnergyRMgr.C.
References endi(), ARestraint::Get_dU_dLambda(), iout, and PrintPreInfo().
void ARestraintManager::PrintEnergyInfo | ( | ) |
Definition at line 145 of file FreeEnergyRMgr.C.
References endi(), ARestraint::GetEnergy(), iout, and PrintPreInfo().
void ARestraintManager::PrintPreInfo | ( | int | Index | ) |
Definition at line 191 of file FreeEnergyRMgr.C.
References ARestraint::GetStr(), and iout.
Referenced by Print_dU_dLambda_Info(), PrintEnergyInfo(), and PrintRestraintInfo().
void ARestraintManager::PrintRestraintInfo | ( | ) |
Definition at line 159 of file FreeEnergyRMgr.C.
References endi(), iout, ARestraint::PrintInfo(), and PrintPreInfo().
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Definition at line 46 of file FreeEnergyRMgr.h.
References ARestraint::SetLambdaKf(), and ARestraint::SetLambdaRef().
double ARestraintManager::Sum_dU_dLambdas | ( | ) |
Bool_t ARestraintManager::ThereIsAForcingRestraint | ( | ) |
Definition at line 132 of file FreeEnergyRMgr.C.
void ARestraintManager::UpdateCOMs | ( | GlobalMasterFreeEnergy & | CFE | ) |
Definition at line 85 of file FreeEnergyRMgr.C.
References ARestraint::UpdateCOMs().