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
SimInfoinfo_
 
GlobalssimParams
 
ForceManagerforceMan_
 
RotationAlgorithmrotAlgo_
 
FluctuatingChargePropagatorflucQ_
 
Rattlerattle_
 
Velocitizervelocitizer_
 
RNEMDrnemd_
 
bool needPotential
 
bool needStress
 
bool needReset
 
bool needVelocityScaling
 
RealType targetScalingTemp
 
bool useRNEMD
 
Statsstats
 
DumpWriterdumpWriter
 
StatWriterstatWriter
 
Thermo thermo
 
RealType runTime
 
RealType sampleTime
 
RealType statusTime
 
RealType thermalTime
 
RealType resetTime
 
RealType RNEMD_exchangeTime
 
RealType dt
 
Snapshotsnap
 

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)
inline

Definition at line 59 of file NPTsz.hpp.

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

Member Function Documentation

◆ calcConservedQuantity()

◆ loadEta()

void OpenMD::NPTsz::loadEta ( )
privatevirtual

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: