OpenMD 3.0
Molecular Dynamics in the Open
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Public Member Functions | List of all members
OpenMD::RNEMD::SwapMethod Class Reference
+ Inheritance diagram for OpenMD::RNEMD::SwapMethod:

Public Member Functions

 SwapMethod (SimInfo *info, ForceManager *forceMan)
 
void doRNEMDImpl (SelectionManager &smanA, SelectionManager &smanB) override
 
- Public Member Functions inherited from OpenMD::RNEMD::RNEMD
 RNEMD (SimInfo *info, ForceManager *)
 
void getStarted ()
 
void doRNEMD ()
 
void collectData ()
 
void writeOutputFile ()
 
bool failedLastKick () const
 

Additional Inherited Members

- Protected Types inherited from OpenMD::RNEMD::RNEMD
enum  RNEMDPrivilegedAxis { rnemdX = 0 , rnemdY = 1 , rnemdZ = 2 }
 
enum  RNEMDFluxType {
  rnemdKE , rnemdRotKE , rnemdFullKE , rnemdPx ,
  rnemdPy , rnemdPz , rnemdPvector , rnemdLx ,
  rnemdLy , rnemdLz , rnemdLvector , rnemdParticle ,
  rnemdParticleKE , rnemdKePx , rnemdKePy , rnemdKePvector ,
  rnemdKeLx , rnemdKeLy , rnemdKeLz , rnemdKeLvector ,
  rnemdUnknownFluxType
}
 
- Protected Member Functions inherited from OpenMD::RNEMD::RNEMD
void setKineticFlux (RealType kineticFlux)
 
void setParticleFlux (RealType particleFlux)
 
void setMomentumFluxVector (const std::vector< RealType > &momentumFluxVector)
 
void setAngularMomentumFluxVector (const std::vector< RealType > &angularMomentumFluxVector)
 
- Protected Attributes inherited from OpenMD::RNEMD::RNEMD
SimInfo * info_ {nullptr}
 
Snapshot * currentSnap_ {nullptr}
 
Mat3x3d hmat_
 
RealType slabWidth_
 
std::string rnemdObjectSelection_
 
SelectionManager commonA_
 
SelectionManager commonB_
 
RealType slabACenter_
 
RealType slabBCenter_
 
RNEMDPrivilegedAxis rnemdPrivilegedAxis_
 
RNEMDFluxType rnemdFluxType_
 
std::string rnemdFluxTypeLabel_
 
std::string rnemdMethodLabel_
 
bool doRNEMD_ {false}
 
bool usePeriodicBoundaryConditions_ {false}
 
Vector3d coordinateOrigin_
 
RealType kineticTarget_ {0.0}
 
RealType particleTarget_ {0.0}
 
Vector3d momentumTarget_ {V3Zero}
 
Vector3d angularMomentumTarget_ {V3Zero}
 
RealType kineticExchange_ {0.0}
 
RealType particleExchange_ {0.0}
 
Vector3d momentumExchange_ {V3Zero}
 
Vector3d angularMomentumExchange_ {V3Zero}
 
unsigned int trialCount_ {0}
 
unsigned int failTrialCount_ {0}
 
unsigned int failRootCount_ {0}
 
bool failedLastTrial_ {false}
 

Detailed Description

Definition at line 54 of file Swap.hpp.

Constructor & Destructor Documentation

◆ SwapMethod()

OpenMD::RNEMD::SwapMethod::SwapMethod ( SimInfo * info,
ForceManager * forceMan )
explicit

Definition at line 79 of file Swap.cpp.

Member Function Documentation

◆ doRNEMDImpl()

void OpenMD::RNEMD::SwapMethod::doRNEMDImpl ( SelectionManager & smanA,
SelectionManager & smanB )
overridevirtual

Implements OpenMD::RNEMD::RNEMD.

Definition at line 155 of file Swap.cpp.

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