OpenMD 3.0
Molecular Dynamics in the Open
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OpenMD::NPT Class Referenceabstract
+ Inheritance diagram for OpenMD::NPT:

Public Member Functions

 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 Member Functions

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 ()
 

Protected Attributes

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}
 

Detailed Description

Definition at line 58 of file NPT.hpp.

Constructor & Destructor Documentation

◆ NPT()

OpenMD::NPT::NPT ( SimInfo * info)

Definition at line 68 of file NPT.cpp.

Member Function Documentation

◆ doUpdateSizes()

void OpenMD::NPT::doUpdateSizes ( )
protectedvirtual

Reimplemented from OpenMD::Integrator.

Definition at line 130 of file NPT.cpp.

◆ getChiTolerance()

RealType OpenMD::NPT::getChiTolerance ( )
inline

Definition at line 80 of file NPT.hpp.

◆ getEtaTolerance()

RealType OpenMD::NPT::getEtaTolerance ( )
inline

Definition at line 84 of file NPT.hpp.

◆ getMaxIterationNumber()

int OpenMD::NPT::getMaxIterationNumber ( )
inline

Definition at line 62 of file NPT.hpp.

◆ getTargetPressure()

RealType OpenMD::NPT::getTargetPressure ( )
inline

Definition at line 76 of file NPT.hpp.

◆ getTargetTemp()

RealType OpenMD::NPT::getTargetTemp ( )
inline

Definition at line 72 of file NPT.hpp.

◆ getTauBarostat()

RealType OpenMD::NPT::getTauBarostat ( )
inline

Definition at line 69 of file NPT.hpp.

◆ getTauThermostat()

RealType OpenMD::NPT::getTauThermostat ( )
inline

Definition at line 65 of file NPT.hpp.

◆ resetEta()

void OpenMD::NPT::resetEta ( )
protectedvirtual

Definition at line 349 of file NPT.cpp.

◆ resetIntegrator()

void OpenMD::NPT::resetIntegrator ( )
protectedvirtual

Reimplemented from OpenMD::Integrator.

Definition at line 344 of file NPT.cpp.

◆ setChiTolerance()

void OpenMD::NPT::setChiTolerance ( RealType tol)
inline

Definition at line 82 of file NPT.hpp.

◆ setEtaTolerance()

void OpenMD::NPT::setEtaTolerance ( RealType tol)
inline

Definition at line 86 of file NPT.hpp.

◆ setMaxIterationNumber()

void OpenMD::NPT::setMaxIterationNumber ( int maxIter)
inline

Definition at line 64 of file NPT.hpp.

◆ setTargetPressure()

void OpenMD::NPT::setTargetPressure ( RealType tp)
inline

Definition at line 78 of file NPT.hpp.

◆ setTargetTemp()

void OpenMD::NPT::setTargetTemp ( RealType tt)
inline

Definition at line 74 of file NPT.hpp.

◆ setTauBarostat()

void OpenMD::NPT::setTauBarostat ( RealType tb)
inline

Definition at line 70 of file NPT.hpp.

◆ setTauThermostat()

void OpenMD::NPT::setTauThermostat ( RealType tt)
inline

Definition at line 67 of file NPT.hpp.

◆ step()

virtual void OpenMD::NPT::step ( )
inlineprotectedvirtual

Computes an integration step from t to t+dt.

This function must be implemented by any subclasses, and computes a single integration step from the current time (t) to (t+dt).

Reimplemented from OpenMD::VelocityVerletIntegrator.

Definition at line 89 of file NPT.hpp.

References OpenMD::VelocityVerletIntegrator::step().

Member Data Documentation

◆ etaTolerance

RealType OpenMD::NPT::etaTolerance
protected

Definition at line 122 of file NPT.hpp.

◆ fkBT

RealType OpenMD::NPT::fkBT
protected

Definition at line 101 of file NPT.hpp.

◆ instaPress

RealType OpenMD::NPT::instaPress
protected

Definition at line 107 of file NPT.hpp.

◆ instaTemp

RealType OpenMD::NPT::instaTemp
protected

Definition at line 106 of file NPT.hpp.

◆ instaVol

RealType OpenMD::NPT::instaVol
protected

Definition at line 108 of file NPT.hpp.

◆ maxIterNum_

int OpenMD::NPT::maxIterNum_
protected

Definition at line 155 of file NPT.hpp.

◆ NkBT

RealType OpenMD::NPT::NkBT
protected

Definition at line 100 of file NPT.hpp.

◆ oldJi

std::vector<Vector3d> OpenMD::NPT::oldJi
protected

Definition at line 120 of file NPT.hpp.

◆ oldPos

std::vector<Vector3d> OpenMD::NPT::oldPos
protected

Definition at line 118 of file NPT.hpp.

◆ oldVel

std::vector<Vector3d> OpenMD::NPT::oldVel
protected

Definition at line 119 of file NPT.hpp.

◆ press

Mat3x3d OpenMD::NPT::press
protected

Definition at line 125 of file NPT.hpp.

◆ targetPressure

RealType OpenMD::NPT::targetPressure
protected

Definition at line 114 of file NPT.hpp.

◆ targetTemp

RealType OpenMD::NPT::targetTemp
protected

Definition at line 113 of file NPT.hpp.

◆ tauBarostat

RealType OpenMD::NPT::tauBarostat
protected

Definition at line 116 of file NPT.hpp.

◆ tauThermostat

RealType OpenMD::NPT::tauThermostat
protected

Definition at line 115 of file NPT.hpp.

◆ tb2

RealType OpenMD::NPT::tb2
protected

Definition at line 104 of file NPT.hpp.

◆ thermostat

pair<RealType, RealType> OpenMD::NPT::thermostat
protected

Definition at line 124 of file NPT.hpp.

◆ tt2

RealType OpenMD::NPT::tt2
protected

Definition at line 103 of file NPT.hpp.


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