OpenMD 3.0
Molecular Dynamics in the Open
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OpenMD::LangevinDynamics Class Reference
+ Inheritance diagram for OpenMD::LangevinDynamics:

Public Member Functions

 LangevinDynamics (SimInfo *info)
 
- Public Member Functions inherited from OpenMD::Integrator
virtual ~Integrator ()
 Default Destructor.
 
void integrate ()
 
void updateSizes ()
 
void setVelocitizer (std::unique_ptr< Velocitizer > velocitizer)
 
void setFluctuatingChargePropagator (FluctuatingChargePropagator *prop)
 
void setRotationAlgorithm (RotationAlgorithm *algo)
 
void setRNEMD (std::unique_ptr< RNEMD::RNEMD > rnemd)
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::VelocityVerletIntegrator
 VelocityVerletIntegrator (SimInfo *info)
 
virtual void step ()
 Computes an integration step from t to t+dt.
 
- Protected Member Functions inherited from OpenMD::Integrator
 Integrator (SimInfo *info)
 
virtual void initialize ()
 
virtual void preStep ()
 
virtual void calcForce ()
 
virtual void postStep ()
 
virtual void finalize ()
 
virtual void resetIntegrator ()
 
virtual void doUpdateSizes ()
 
void saveConservedQuantity ()
 
- Protected Attributes inherited from OpenMD::Integrator
RealType dt
 
RealType dt2
 
RealType runTime
 
RealType sampleTime
 
RealType statusTime
 
RealType thermalTime
 
RealType resetTime
 
RealType RNEMD_exchangeTime
 
RealType currSample
 
RealType currStatus
 
RealType currThermal
 
RealType currReset
 
RealType currRNEMD
 
SimInfoinfo_ {nullptr}
 
GlobalssimParams {nullptr}
 
ForceManagerforceMan_ {nullptr}
 
RotationAlgorithmrotAlgo_ {nullptr}
 
FluctuatingChargePropagatorflucQ_ {nullptr}
 
Rattlerattle_ {nullptr}
 
std::unique_ptr< Velocitizervelocitizer_ {nullptr}
 
std::unique_ptr< RNEMD::RNEMDrnemd_ {nullptr}
 
bool needPotential {false}
 
bool needVirial {false}
 
bool needReset {false}
 
bool needVelocityScaling {false}
 
bool useRNEMD {false}
 
RealType targetScalingTemp
 
Statsstats {nullptr}
 
DumpWriterdumpWriter {nullptr}
 
StatWriterstatWriter {nullptr}
 
Thermo thermo
 
Snapshotsnap {nullptr}
 
ProgressBarPtr progressBar {nullptr}
 

Detailed Description

Definition at line 55 of file LangevinDynamics.hpp.

Constructor & Destructor Documentation

◆ LangevinDynamics()

OpenMD::LangevinDynamics::LangevinDynamics ( SimInfo * info)

Definition at line 59 of file LangevinDynamics.cpp.


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