NAMD
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#include <FreeEnergyLambdMgr.h>
Public Member Functions | |
ALambdaManager () | |
~ALambdaManager () | |
ALambdaControl & | operator[] (int index) |
void | Clear () |
int | Add (ALambdaControl &PmfBlock) |
int | GetNumObjects () |
Bool_t | GetLambdas (double &LambdaKf, double &LambdaRef) |
Bool_t | IsTimeToPrint () |
Bool_t | IsFirstStep () |
Bool_t | IsTimeToPrint_dU_dLambda () |
Bool_t | IsTimeToClearAccumulator () |
Bool_t | IsEndOf_MCTI_Step () |
Bool_t | IsEndOf_MCTI () |
int | GetNumStepsSoFar () |
int | GetNumAccumStepsSoFar () |
void | PrintHeader (double dT) |
void | PrintLambdaHeader (double dT) |
void | Print_dU_dLambda_Summary (double Sum_dU_dLambdas) |
void | PrintSomeSpaces () |
void | Print_MCTI_Integration () |
void | IncCurrStep () |
int | GetTotalNumSteps () |
void | Integrate_MCTI () |
void | Accumulate (double dU_dLambda) |
double | GetAccumulation () |
double | GetIntegration () |
void | ZeroAccumulator () |
int | GetNum_dU_dLambda () |
Definition at line 18 of file FreeEnergyLambdMgr.h.
ALambdaManager::ALambdaManager | ( | ) |
Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 19 of file FreeEnergyLambdMgr.C.
References kLambdaNumToStart.
ALambdaManager::~ALambdaManager | ( | ) |
Definition at line 30 of file FreeEnergyLambdMgr.C.
void ALambdaManager::Accumulate | ( | double | dU_dLambda | ) |
int ALambdaManager::Add | ( | ALambdaControl & | PmfBlock | ) |
Definition at line 273 of file FreeEnergyLambdMgr.C.
References kLambdaMultiplier.
Referenced by ReadInput().
void ALambdaManager::Clear | ( | ) |
Definition at line 265 of file FreeEnergyLambdMgr.C.
double ALambdaManager::GetAccumulation | ( | ) |
Definition at line 65 of file FreeEnergyLambdMgr.C.
References ASSERT.
Referenced by Print_dU_dLambda_Summary().
double ALambdaManager::GetIntegration | ( | ) |
Definition at line 74 of file FreeEnergyLambdMgr.C.
References ASSERT.
Referenced by Print_MCTI_Integration().
Bool_t ALambdaManager::GetLambdas | ( | double & | LambdaKf, |
double & | LambdaRef | ||
) |
Definition at line 233 of file FreeEnergyLambdMgr.C.
References ASSERT, kFalse, and kTrue.
int ALambdaManager::GetNum_dU_dLambda | ( | ) |
Definition at line 38 of file FreeEnergyLambdMgr.C.
References ASSERT.
Referenced by Print_dU_dLambda_Summary().
int ALambdaManager::GetNumAccumStepsSoFar | ( | ) |
Definition at line 179 of file FreeEnergyLambdMgr.C.
References ASSERT.
Referenced by Print_MCTI_Integration().
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inline |
Definition at line 33 of file FreeEnergyLambdMgr.h.
int ALambdaManager::GetNumStepsSoFar | ( | ) |
int ALambdaManager::GetTotalNumSteps | ( | ) |
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inline |
void ALambdaManager::Integrate_MCTI | ( | ) |
Bool_t ALambdaManager::IsEndOf_MCTI | ( | ) |
Bool_t ALambdaManager::IsEndOf_MCTI_Step | ( | ) |
Bool_t ALambdaManager::IsFirstStep | ( | ) |
Bool_t ALambdaManager::IsTimeToClearAccumulator | ( | ) |
Definition at line 122 of file FreeEnergyLambdMgr.C.
References ASSERT.
Bool_t ALambdaManager::IsTimeToPrint | ( | ) |
Bool_t ALambdaManager::IsTimeToPrint_dU_dLambda | ( | ) |
Definition at line 112 of file FreeEnergyLambdMgr.C.
References ASSERT.
ALambdaControl & ALambdaManager::operator[] | ( | int | index | ) |
void ALambdaManager::Print_dU_dLambda_Summary | ( | double | Sum_dU_dLambdas | ) |
Definition at line 198 of file FreeEnergyLambdMgr.C.
References endi(), GetAccumulation(), GetNum_dU_dLambda(), and iout.
void ALambdaManager::Print_MCTI_Integration | ( | ) |
Definition at line 222 of file FreeEnergyLambdMgr.C.
References endi(), GetIntegration(), GetNumAccumStepsSoFar(), and iout.
void ALambdaManager::PrintHeader | ( | double | dT | ) |
void ALambdaManager::PrintLambdaHeader | ( | double | dT | ) |
void ALambdaManager::PrintSomeSpaces | ( | ) |
void ALambdaManager::ZeroAccumulator | ( | ) |