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OpenMD::NVT Class Reference
Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. More...
#include "integrators/NVT.hpp"
Inheritance diagram for OpenMD::NVT:
Public Member Functions | |
| NVT (SimInfo *info) | |
| int | getMaxIterationNumber () |
| void | setMaxIterationNumber (int maxIter) |
| RealType | getTauThermostat () |
| void | setTauThermostat (RealType tt) |
| RealType | getTargetTemp () |
| void | setTargetTemp (RealType tt) |
| RealType | getChiTolerance () |
| void | setChiTolerance (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 | moveA () |
| virtual void | moveB () |
| virtual void | doUpdateSizes () |
| virtual void | resetIntegrator () |
| 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 () |
| void | saveConservedQuantity () |
Additional Inherited Members | |
| 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 |
| SimInfo * | info_ {nullptr} |
| Globals * | simParams {nullptr} |
| ForceManager * | forceMan_ {nullptr} |
| RotationAlgorithm * | rotAlgo_ {nullptr} |
| FluctuatingChargePropagator * | flucQ_ {nullptr} |
| Rattle * | rattle_ {nullptr} |
| std::unique_ptr< Velocitizer > | velocitizer_ {nullptr} |
| std::unique_ptr< RNEMD::RNEMD > | rnemd_ {nullptr} |
| bool | needPotential {false} |
| bool | needVirial {false} |
| bool | needReset {false} |
| bool | needVelocityScaling {false} |
| bool | useRNEMD {false} |
| RealType | targetScalingTemp |
| Stats * | stats {nullptr} |
| DumpWriter * | dumpWriter {nullptr} |
| StatWriter * | statWriter {nullptr} |
| Thermo | thermo |
| Snapshot * | snap {nullptr} |
| ProgressBarPtr | progressBar {nullptr} |
| const RealType | dtEps = 1.0e-4 |
Detailed Description
Constructor & Destructor Documentation
◆ NVT()
Member Function Documentation
◆ doUpdateSizes()
|
protectedvirtual |
Reimplemented from OpenMD::Integrator.
◆ getChiTolerance()
◆ getMaxIterationNumber()
◆ getTargetTemp()
◆ getTauThermostat()
◆ moveA()
|
protectedvirtual |
Implements OpenMD::VelocityVerletIntegrator.
◆ moveB()
|
protectedvirtual |
Implements OpenMD::VelocityVerletIntegrator.
◆ resetIntegrator()
|
protectedvirtual |
Reimplemented from OpenMD::Integrator.
◆ setChiTolerance()
◆ setMaxIterationNumber()
|
inline |
◆ setTargetTemp()
◆ setTauThermostat()
The documentation for this class was generated from the following files:
