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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< Vector3d > | oldPos |
| std::vector< Vector3d > | oldVel |
| std::vector< Vector3d > | oldJi |
| 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 |
| 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
◆ NPT()
Member Function Documentation
◆ doUpdateSizes()
|
protectedvirtual |
Reimplemented from OpenMD::Integrator.
◆ getChiTolerance()
◆ getEtaTolerance()
◆ getMaxIterationNumber()
◆ getTargetPressure()
◆ getTargetTemp()
◆ getTauBarostat()
◆ getTauThermostat()
◆ resetEta()
◆ resetIntegrator()
|
protectedvirtual |
Reimplemented from OpenMD::Integrator.
◆ setChiTolerance()
◆ setEtaTolerance()
◆ setMaxIterationNumber()
|
inline |
◆ setTargetPressure()
◆ setTargetTemp()
◆ setTauBarostat()
◆ setTauThermostat()
◆ 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 92 of file NPT.hpp.
References OpenMD::VelocityVerletIntegrator::step().
Member Data Documentation
◆ etaTolerance
◆ fkBT
◆ instaPress
◆ instaTemp
◆ instaVol
◆ maxIterNum_
◆ NkBT
◆ oldJi
◆ oldPos
◆ oldVel
◆ press
◆ targetPressure
◆ targetTemp
◆ tauBarostat
◆ tauThermostat
◆ tb2
◆ thermostat
◆ tt2
The documentation for this class was generated from the following files:
