OpenMD 3.0
Molecular Dynamics in the Open
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Public Member Functions | Protected Types | Protected Member Functions | Protected Attributes | List of all members
OpenMD::RNEMD::RNEMD Class Referenceabstract
+ Inheritance diagram for OpenMD::RNEMD::RNEMD:

Public Member Functions

 RNEMD (SimInfo *info, ForceManager *)
 
void getStarted ()
 
void doRNEMD ()
 
void collectData ()
 
void writeOutputFile ()
 
bool failedLastKick () const
 

Protected Types

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

void setKineticFlux (RealType kineticFlux)
 
void setParticleFlux (RealType particleFlux)
 
void setMomentumFluxVector (const std::vector< RealType > &momentumFluxVector)
 
void setAngularMomentumFluxVector (const std::vector< RealType > &angularMomentumFluxVector)
 

Protected Attributes

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 68 of file RNEMD.hpp.

Member Enumeration Documentation

◆ RNEMDFluxType

enum OpenMD::RNEMD::RNEMD::RNEMDFluxType
protected

Definition at line 83 of file RNEMD.hpp.

◆ RNEMDPrivilegedAxis

enum OpenMD::RNEMD::RNEMD::RNEMDPrivilegedAxis
protected

Definition at line 81 of file RNEMD.hpp.

Constructor & Destructor Documentation

◆ RNEMD()

OpenMD::RNEMD::RNEMD::RNEMD ( SimInfo * info,
ForceManager *  )

Definition at line 83 of file RNEMD.cpp.

◆ ~RNEMD()

OpenMD::RNEMD::RNEMD::~RNEMD ( )
virtual

Definition at line 473 of file RNEMD.cpp.

Member Function Documentation

◆ collectData()

void OpenMD::RNEMD::RNEMD::collectData ( )

Definition at line 546 of file RNEMD.cpp.

◆ doRNEMD()

void OpenMD::RNEMD::RNEMD::doRNEMD ( )

Definition at line 492 of file RNEMD.cpp.

◆ failedLastKick()

bool OpenMD::RNEMD::RNEMD::failedLastKick ( ) const
inline

Definition at line 78 of file RNEMD.hpp.

◆ getStarted()

void OpenMD::RNEMD::RNEMD::getStarted ( )

Definition at line 486 of file RNEMD.cpp.

◆ setAngularMomentumFluxVector()

void OpenMD::RNEMD::RNEMD::setAngularMomentumFluxVector ( const std::vector< RealType > & angularMomentumFluxVector)
protected

Definition at line 1039 of file RNEMD.cpp.

◆ setKineticFlux()

void OpenMD::RNEMD::RNEMD::setKineticFlux ( RealType kineticFlux)
protected

Definition at line 1012 of file RNEMD.cpp.

◆ setMomentumFluxVector()

void OpenMD::RNEMD::RNEMD::setMomentumFluxVector ( const std::vector< RealType > & momentumFluxVector)
protected

Definition at line 1022 of file RNEMD.cpp.

◆ setParticleFlux()

void OpenMD::RNEMD::RNEMD::setParticleFlux ( RealType particleFlux)
protected

Definition at line 1018 of file RNEMD.cpp.

◆ writeOutputFile()

void OpenMD::RNEMD::RNEMD::writeOutputFile ( )

Definition at line 826 of file RNEMD.cpp.

Member Data Documentation

◆ angularMomentumExchange_

Vector3d OpenMD::RNEMD::RNEMD::angularMomentumExchange_ {V3Zero}
protected

Definition at line 140 of file RNEMD.hpp.

◆ angularMomentumTarget_

Vector3d OpenMD::RNEMD::RNEMD::angularMomentumTarget_ {V3Zero}
protected

Definition at line 134 of file RNEMD.hpp.

◆ commonA_

SelectionManager OpenMD::RNEMD::RNEMD::commonA_
protected

Definition at line 114 of file RNEMD.hpp.

◆ commonB_

SelectionManager OpenMD::RNEMD::RNEMD::commonB_
protected

Definition at line 115 of file RNEMD.hpp.

◆ coordinateOrigin_

Vector3d OpenMD::RNEMD::RNEMD::coordinateOrigin_
protected

Definition at line 128 of file RNEMD.hpp.

◆ currentSnap_

Snapshot* OpenMD::RNEMD::RNEMD::currentSnap_ {nullptr}
protected

Definition at line 108 of file RNEMD.hpp.

◆ doRNEMD_

bool OpenMD::RNEMD::RNEMD::doRNEMD_ {false}
protected

Definition at line 125 of file RNEMD.hpp.

◆ failedLastTrial_

bool OpenMD::RNEMD::RNEMD::failedLastTrial_ {false}
protected

Definition at line 146 of file RNEMD.hpp.

◆ failRootCount_

unsigned int OpenMD::RNEMD::RNEMD::failRootCount_ {0}
protected

Definition at line 144 of file RNEMD.hpp.

◆ failTrialCount_

unsigned int OpenMD::RNEMD::RNEMD::failTrialCount_ {0}
protected

Definition at line 143 of file RNEMD.hpp.

◆ hmat_

Mat3x3d OpenMD::RNEMD::RNEMD::hmat_
protected

Definition at line 109 of file RNEMD.hpp.

◆ info_

SimInfo* OpenMD::RNEMD::RNEMD::info_ {nullptr}
protected

Definition at line 107 of file RNEMD.hpp.

◆ kineticExchange_

RealType OpenMD::RNEMD::RNEMD::kineticExchange_ {0.0}
protected

Definition at line 137 of file RNEMD.hpp.

◆ kineticTarget_

RealType OpenMD::RNEMD::RNEMD::kineticTarget_ {0.0}
protected

Definition at line 131 of file RNEMD.hpp.

◆ momentumExchange_

Vector3d OpenMD::RNEMD::RNEMD::momentumExchange_ {V3Zero}
protected

Definition at line 139 of file RNEMD.hpp.

◆ momentumTarget_

Vector3d OpenMD::RNEMD::RNEMD::momentumTarget_ {V3Zero}
protected

Definition at line 133 of file RNEMD.hpp.

◆ particleExchange_

RealType OpenMD::RNEMD::RNEMD::particleExchange_ {0.0}
protected

Definition at line 138 of file RNEMD.hpp.

◆ particleTarget_

RealType OpenMD::RNEMD::RNEMD::particleTarget_ {0.0}
protected

Definition at line 132 of file RNEMD.hpp.

◆ rnemdFluxType_

RNEMDFluxType OpenMD::RNEMD::RNEMD::rnemdFluxType_
protected

Definition at line 120 of file RNEMD.hpp.

◆ rnemdFluxTypeLabel_

std::string OpenMD::RNEMD::RNEMD::rnemdFluxTypeLabel_
protected

Definition at line 122 of file RNEMD.hpp.

◆ rnemdMethodLabel_

std::string OpenMD::RNEMD::RNEMD::rnemdMethodLabel_
protected

Definition at line 123 of file RNEMD.hpp.

◆ rnemdObjectSelection_

std::string OpenMD::RNEMD::RNEMD::rnemdObjectSelection_
protected

Definition at line 112 of file RNEMD.hpp.

◆ rnemdPrivilegedAxis_

RNEMDPrivilegedAxis OpenMD::RNEMD::RNEMD::rnemdPrivilegedAxis_
protected

Definition at line 119 of file RNEMD.hpp.

◆ slabACenter_

RealType OpenMD::RNEMD::RNEMD::slabACenter_
protected

Definition at line 116 of file RNEMD.hpp.

◆ slabBCenter_

RealType OpenMD::RNEMD::RNEMD::slabBCenter_
protected

Definition at line 117 of file RNEMD.hpp.

◆ slabWidth_

RealType OpenMD::RNEMD::RNEMD::slabWidth_
protected

Definition at line 110 of file RNEMD.hpp.

◆ trialCount_

unsigned int OpenMD::RNEMD::RNEMD::trialCount_ {0}
protected

Definition at line 142 of file RNEMD.hpp.

◆ usePeriodicBoundaryConditions_

bool OpenMD::RNEMD::RNEMD::usePeriodicBoundaryConditions_ {false}
protected

Definition at line 126 of file RNEMD.hpp.

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