OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::ThermoIntegrationForceManager Class Reference

#include <ThermoIntegrationForceManager.hpp>

Inheritance diagram for OpenMD::ThermoIntegrationForceManager:
OpenMD::RestraintForceManager OpenMD::ForceManager

Public Member Functions

 ThermoIntegrationForceManager (SimInfo *info)
 
 ~ThermoIntegrationForceManager ()
 
virtual void calcForces ()
 
- Public Member Functions inherited from OpenMD::RestraintForceManager
 RestraintForceManager (SimInfo *info)
 
 ~RestraintForceManager ()
 
virtual void init ()
 
RealType doRestraints (RealType scalingFactor)
 
RealType getUnscaledPotential ()
 
- Public Member Functions inherited from OpenMD::ForceManager
 ForceManager (SimInfo *info)
 
virtual ~ForceManager ()
 
void initialize ()
 

Private Attributes

GlobalssimParam
 
SnapshotcurrSnapshot_
 
RealType tIntLambda_
 
RealType tIntK_
 
RealType factor_
 
RealType lrPot_
 
RealType vHarm_
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::ForceManager
virtual void setupCutoffs ()
 
virtual void preCalculation ()
 
virtual void shortRangeInteractions ()
 
virtual void longRangeInteractions ()
 
virtual void postCalculation ()
 
- Protected Attributes inherited from OpenMD::ForceManager
bool initialized_
 
bool doParticlePot_
 
bool doElectricField_
 
bool doSitePotential_
 
bool doHeatFlux_
 
bool doLongRangeCorrections_
 
bool usePeriodicBoundaryConditions_
 
SimInfoinfo_
 
ForceFieldforceField_
 
InteractionManagerinteractionMan_
 
ForceDecompositionfDecomp_
 
SwitchingFunctionswitcher_
 
Thermothermo
 
SwitchingFunctionType sft_
 
RealType rCut_
 
RealType rCutSq_
 
RealType rSwitch_
 
CutoffMethod cutoffMethod_
 
set< AtomType * > atomTypes_
 
vector< pair< AtomType *, AtomType * > > interactions_
 
map< Bend *, BendDataSetbendDataSets
 
map< Torsion *, TorsionDataSettorsionDataSets
 
map< Inversion *, InversionDataSetinversionDataSets
 
vector< int > neighborList_
 
vector< int > point_
 
vector< RealType > vdwScale_
 
vector< RealType > electrostaticScale_
 
Mat3x3d stressTensor
 
vector< Perturbation * > perturbations_
 
bool doPotentialSelection_
 
string selectionScript_
 
SelectionManager seleMan_
 
SelectionEvaluator evaluator_
 

Detailed Description

Definition at line 50 of file ThermoIntegrationForceManager.hpp.

Constructor & Destructor Documentation

◆ ThermoIntegrationForceManager()

◆ ~ThermoIntegrationForceManager()

OpenMD::ThermoIntegrationForceManager::~ThermoIntegrationForceManager ( )

Definition at line 90 of file ThermoIntegrationForceManager.cpp.

Member Function Documentation

◆ calcForces()

Member Data Documentation

◆ currSnapshot_

Snapshot* OpenMD::ThermoIntegrationForceManager::currSnapshot_
private

Definition at line 60 of file ThermoIntegrationForceManager.hpp.

Referenced by ThermoIntegrationForceManager().

◆ factor_

RealType OpenMD::ThermoIntegrationForceManager::factor_
private

Definition at line 64 of file ThermoIntegrationForceManager.hpp.

Referenced by calcForces(), and ThermoIntegrationForceManager().

◆ lrPot_

RealType OpenMD::ThermoIntegrationForceManager::lrPot_
private

Definition at line 65 of file ThermoIntegrationForceManager.hpp.

Referenced by calcForces().

◆ simParam

Globals* OpenMD::ThermoIntegrationForceManager::simParam
private

Definition at line 59 of file ThermoIntegrationForceManager.hpp.

Referenced by calcForces(), and ThermoIntegrationForceManager().

◆ tIntK_

RealType OpenMD::ThermoIntegrationForceManager::tIntK_
private

Definition at line 63 of file ThermoIntegrationForceManager.hpp.

Referenced by ThermoIntegrationForceManager().

◆ tIntLambda_

RealType OpenMD::ThermoIntegrationForceManager::tIntLambda_
private

Definition at line 62 of file ThermoIntegrationForceManager.hpp.

Referenced by ThermoIntegrationForceManager().

◆ vHarm_

RealType OpenMD::ThermoIntegrationForceManager::vHarm_
private

Definition at line 66 of file ThermoIntegrationForceManager.hpp.

Referenced by calcForces().


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