Inheritance diagram for ControlRegionT:
Public Types | |
| enum | LocalControlMethod { VelocityScaling , Andersen } |
Public Member Functions | |
| ControlRegionT (TemperatureControl *const parent) | |
| void | readXML (XMLfileUnits &xmlconfig) |
| Read in XML configuration for TemperatureControl and all its included objects. More... | |
| unsigned int | GetID () |
| void | VelocityScalingInit (XMLfileUnits &xmlconfig, std::string strDirections) |
| void | CalcGlobalValues (DomainDecompBase *domainDecomp) |
| void | MeasureKineticEnergy (Molecule *mol, DomainDecompBase *domainDecomp) |
| void | ControlTemperature (Molecule *mol) |
| void | ResetLocalValues () |
| void | InitBetaLogfile () |
| void | WriteBetaLogfile (unsigned long simstep) |
| void | registerAsObserver () |
| void | update (SubjectBase *subject) override |
| void | writeAddedEkin (DomainDecompBase *domainDecomp, const uint64_t &simstep) |
 Public Member Functions inherited from CuboidRegionObs | |
| CuboidRegionObs (ControlInstance *parent) | |
| CuboidRegionObs (ControlInstance *parent, double dLC[3], double dUC[3]) | |
| void | update (SubjectBase *subject) override |
| void | PrepareAsObserver (const std::vector< uint32_t > &refCoords) |
| Public Member Functions inherited from CuboidRegion | |
| CuboidRegion (ControlInstance *parent) | |
| CuboidRegion (ControlInstance *parent, double dLC[3], double dUC[3]) | |
| double | GetLowerCorner (const uint16_t &nDim) |
| double | GetUpperCorner (const uint16_t &nDim) |
| void | GetLowerCorner (double *dLC) |
| void | GetUpperCorner (double *dUC) |
| double * | GetLowerCorner () |
| double * | GetUpperCorner () |
| void | SetLowerCorner (const uint16_t &nDim, const double &dVal) |
| void | SetUpperCorner (const uint16_t &nDim, const double &dVal) |
| double | GetWidth (const uint16_t &nDim) |
| void | GetRange (const uint16_t &nDim, double &dRangeBegin, double &dRangeEnd) |
| bool | PositionIsInside (const uint16_t &nDim, const double &dPos) |
| bool | PositionIsInside (double *dPos) |
| virtual void | Print (std::ostream &os) |
| double | GetVolume () |
| Public Member Functions inherited from Region | |
| unsigned short | GetID () |
| int | GetType () |
| ControlInstance * | GetParent () |
Public Attributes | |
| LocalControlMethod | _localMethod |
Additional Inherited Members | |
| Protected Member Functions inherited from Region | |
| Region (ControlInstance *parent) | |
| Protected Attributes inherited from CuboidRegion | |
| std::array< double, 3 > | _dLowerCorner |
| std::array< double, 3 > | _dUpperCorner |
| int | _nSubdivisionOpt |
| Protected Attributes inherited from Region | |
| ControlInstance * | _parent |
| unsigned short | _nID |
Member Function Documentation
◆ readXML()
| void ControlRegionT::readXML | ( | XMLfileUnits & | xmlconfig | ) |
Read in XML configuration for TemperatureControl and all its included objects.
The following XML object structure is handled by this method:
<thermostats>
<thermostat type="TemperatureControl">
<control>
<start>UNSIGNED_LONG</start> <!-- Timestep turning thermostat ON -->
<frequency>UNSIGNED_LONG</frequency> <!-- Thermosatt is active every <frequency>-th time step -->
<stop>UNSIGNED_LONG</stop> <!-- Timestep turning thermostat OFF -->
</control>
<regions>
<region>
<coords>
<lcx>DOUBLE</lcx> <lcy>DOUBLE</lcy> <lcz>DOUBLE</lcz>
<ucx>DOUBLE</ucx> <ucy>DOUBLE</ucy> <ucz>DOUBLE</ucz>
</coords>
<target>
<temperature>DOUBLE</temperature> <!-- target temperature -->
<ramp> <!-- ramp temperature from <start> to <end> value -->
<start>0.70</start> <!-- start temperature -->
<end>0.80</end> <!-- end temperature -->
<update>
<start>UNSIGNED_LONG</start> <!-- Timestep of ramping start -->
<stop>UNSIGNED_LONG</stop> <!-- Timestep of ramping stop -->
<freq>UNSIGNED_LONG</freq> <!-- adjust target temperature every <freq>-th time
step -->
</update>
</ramp>
<component>1</component> <!-- target component -->
</target>
<settings>
<numslabs>UNSIGNED_LONG</numslabs> <!-- Divide region into <numslabs> slabs -->
<exponent>DOUBLE</exponent> <!-- Damping exponent of thermostat -->
<directions>xyz</directions> <!-- Translational degrees of freedom to be considered
for thermostating: x|y|z|xy|xz|yz|xyz -->
</settings>
<writefreq>5000</writefreq> <!-- Log thermostat scaling factors betaTrans and betaRot
--> <fileprefix>betalog</fileprefix> <!-- Prefix of log file -->
</region>
</region> <!-- Add as much regions as you want! -->
<!-- ... -->
</region>
</regions>
</thermostat>
</thermostats>
◆ update()
|
overridevirtual |
Implements ObserverBase.
The documentation for this class was generated from the following files:
- src/thermostats/TemperatureControl.h
- src/thermostats/TemperatureControl.cpp
