OpenMD 3.0
Molecular Dynamics in the Open
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OpenMD::NPrT Class Reference

Constant normal pressure and lateral surface tension integrator. More...

#include <NPrT.hpp>

+ Inheritance diagram for OpenMD::NPrT:

Public Member Functions

 NPrT (SimInfo *info)
 
- Public Member Functions inherited from OpenMD::NPT
 NPT (SimInfo *info)
 
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::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)
 

Protected Attributes

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::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}
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::NPT
virtual void step ()
 Computes an integration step from t to t+dt.
 
virtual void doUpdateSizes ()
 
virtual void resetIntegrator ()
 
virtual void resetEta ()
 
- Protected Member Functions inherited from OpenMD::VelocityVerletIntegrator
 VelocityVerletIntegrator (SimInfo *info)
 
- 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 ()
 
void saveConservedQuantity ()
 

Detailed Description

Constant normal pressure and lateral surface tension integrator.

Note
Ikeguchi M.,J. Comput Chem, 25:529-542, 2004

Definition at line 64 of file NPrT.hpp.

Constructor & Destructor Documentation

◆ NPrT()

OpenMD::NPrT::NPrT ( SimInfo * info)

Definition at line 55 of file NPrT.cpp.

Member Data Documentation

◆ eta

Mat3x3d OpenMD::NPrT::eta
protected

Definition at line 69 of file NPrT.hpp.


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