OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::NPTsz Class Reference

#include <NPTsz.hpp>

Inheritance diagram for OpenMD::NPTsz:
OpenMD::NPTf OpenMD::NPT OpenMD::VelocityVerletIntegrator OpenMD::Integrator

Public Member Functions

 NPTsz (SimInfo *info)
- Public Member Functions inherited from OpenMD::NPTf
 NPTf (SimInfo *info)
- Public Member Functions inherited from OpenMD::NPT
 NPT (SimInfo *info)
virtual ~NPT ()
int getMaxIterationNumber ()
void setMaxIterationNumber (int maxIter)
RealType getTauThermostat ()
void setTauThermostat (RealType tt)
RealType getTauBarostat ()
void setTauBarostat (RealType tb)
RealType getTargetTemp ()
void setTargetTemp (RealType tt)
RealType getTargetPressure ()
void setTargetPressure (RealType tp)
RealType getChiTolerance ()
void setChiTolerance (RealType tol)
RealType getEtaTolerance ()
void setEtaTolerance (RealType tol)
- Public Member Functions inherited from OpenMD::VelocityVerletIntegrator
virtual ~VelocityVerletIntegrator ()
- Public Member Functions inherited from OpenMD::Integrator
virtual ~Integrator ()
void integrate ()
void updateSizes ()
void setForceManager (ForceManager *forceMan)
void setVelocitizer (Velocitizer *velocitizer)
void setFluctuatingChargePropagator (FluctuatingChargePropagator *prop)
void setRotationAlgorithm (RotationAlgorithm *algo)
void setRNEMD (RNEMD *rnemd)

Private Member Functions

virtual void scaleSimBox ()
virtual RealType calcConservedQuantity ()
virtual void loadEta ()

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::NPT
virtual void integrateStep ()
virtual void doUpdateSizes ()
virtual void resetIntegrator ()
virtual void resetEta ()
- Protected Member Functions inherited from OpenMD::VelocityVerletIntegrator
 VelocityVerletIntegrator (SimInfo *info)
virtual void doIntegrate ()
virtual void initialize ()
virtual void preStep ()
virtual void postStep ()
virtual void finalize ()
- Protected Member Functions inherited from OpenMD::Integrator
 Integrator (SimInfo *info)
void saveConservedQuantity ()
- Protected Attributes inherited from OpenMD::NPTf
Mat3x3d eta
- Protected Attributes inherited from OpenMD::NPT
RealType NkBT
RealType fkBT
RealType tt2
RealType tb2
RealType instaTemp
RealType instaPress
RealType instaVol
RealType targetTemp
RealType targetPressure
RealType tauThermostat
RealType tauBarostat
std::vector< Vector3doldPos
std::vector< Vector3doldVel
std::vector< Vector3doldJi
RealType etaTolerance
pair< RealType, RealType > thermostat
Mat3x3d press
int maxIterNum_
- Protected Attributes inherited from OpenMD::VelocityVerletIntegrator
RealType dt2
RealType currSample
RealType currStatus
RealType currThermal
RealType currReset
RealType currRNEMD
- Protected Attributes inherited from OpenMD::Integrator
bool needPotential
bool needStress
bool needReset
bool needVelocityScaling
RealType targetScalingTemp
bool useRNEMD
Thermo thermo
RealType runTime
RealType sampleTime
RealType statusTime
RealType thermalTime
RealType resetTime
RealType RNEMD_exchangeTime
RealType dt

Detailed Description

A utility integrator (much like NPTxyz) but which keeps the relative scaling of x & y fixed. The z-axis can float separately from the x & y axes. There is no known conserved quantity for this integrator, but we still compute the equivalent quantity from a fully flexible constant pressure integrator.

Definition at line 57 of file NPTsz.hpp.

Constructor & Destructor Documentation

◆ NPTsz()

OpenMD::NPTsz::NPTsz ( SimInfo info)

Definition at line 59 of file NPTsz.hpp.

References calcConservedQuantity(), loadEta(), and scaleSimBox().

Member Function Documentation

◆ calcConservedQuantity()

◆ loadEta()

void OpenMD::NPTsz::loadEta ( )

Reimplemented from OpenMD::NPTf.

Definition at line 169 of file NPTsz.cpp.

References OpenMD::NPTf::eta, OpenMD::Snapshot::getBarostat(), and OpenMD::Integrator::snap.

Referenced by calcConservedQuantity(), and NPTsz().

◆ scaleSimBox()

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