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OpenMD::BAOAB Class Reference
Declaration of the Langevin Dynamics BAOAB Integrator. More...
#include <BAOAB.hpp>
Inheritance diagram for OpenMD::BAOAB:
Public Member Functions | |
| BAOAB (SimInfo *info) | |
| virtual void | step () |
| Computes an integration step from t to t+dt. | |
| 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) |
Additional Inherited Members | |
| 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 () |
| virtual void | resetIntegrator () |
| virtual void | doUpdateSizes () |
| void | saveConservedQuantity () |
| 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} |
Detailed Description
Declaration of the Langevin Dynamics BAOAB Integrator.
Langevin Dynamics based on the BAOAB splitting of Matthews and Leimkuhler for details see http://dx.doi.org/10.1063/1.4802990 Optionally, one can use the ABOBA splitting. Rigid body hydrodynamics are from Sun, Lin, and Gezelter. For details see https://doi.org/10.1063/1.2936991
Constructor & Destructor Documentation
◆ BAOAB()
Member Function Documentation
◆ step()
|
virtual |
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).
Implements OpenMD::Integrator.
The documentation for this class was generated from the following files:
