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

#include <LangevinHullForceManager.hpp>

Inheritance diagram for OpenMD::LangevinHullForceManager:
OpenMD::ForceManager

Public Member Functions

 LangevinHullForceManager (SimInfo *info)
 
virtual ~LangevinHullForceManager ()
 
- Public Member Functions inherited from OpenMD::ForceManager
 ForceManager (SimInfo *info)
 
virtual ~ForceManager ()
 
virtual void calcForces ()
 
void initialize ()
 

Protected Member Functions

virtual void postCalculation ()
 
- Protected Member Functions inherited from OpenMD::ForceManager
virtual void setupCutoffs ()
 
virtual void preCalculation ()
 
virtual void shortRangeInteractions ()
 
virtual void longRangeInteractions ()
 

Private Types

enum  HullTypeEnum { hullConvex, hullAlphaShape, hullUnknown }
 

Private Member Functions

vector< Vector3dgenTriangleForces (int nTriangles, RealType variance)
 

Private Attributes

GlobalssimParams
 
SeqRandNumGen randNumGen_
 
VelocitizerveloMunge
 
RealType dt_
 
RealType targetTemp_
 
RealType targetPressure_
 
RealType viscosity_
 
RealType variance_
 
map< string, HullTypeEnumstringToEnumMap_
 
HullTypeEnum hullType_
 
bool doThermalCoupling_
 
bool doPressureCoupling_
 
HullsurfaceMesh_
 
vector< StuntDouble * > localSites_
 

Additional Inherited Members

- 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

Force manager for NPT Langevin Hull Dynamics applying friction and random forces as well as torques. Stochastic force is determined by the area of surface triangles on the convex hull. See: Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011), and Kohanoff et al. CHEMPHYSCHEM 6, 1848-1852 (2005).

Definition at line 65 of file LangevinHullForceManager.hpp.

Member Enumeration Documentation

◆ HullTypeEnum

Enumerator
hullConvex 
hullAlphaShape 
hullUnknown 

Definition at line 88 of file LangevinHullForceManager.hpp.

Constructor & Destructor Documentation

◆ LangevinHullForceManager()

◆ ~LangevinHullForceManager()

OpenMD::LangevinHullForceManager::~LangevinHullForceManager ( )
virtual

Definition at line 179 of file LangevinHullForceManager.cpp.

References surfaceMesh_, and veloMunge.

Member Function Documentation

◆ genTriangleForces()

vector< Vector3d > OpenMD::LangevinHullForceManager::genTriangleForces ( int  nTriangles,
RealType  variance 
)
private

◆ postCalculation()

Member Data Documentation

◆ doPressureCoupling_

bool OpenMD::LangevinHullForceManager::doPressureCoupling_
private

Definition at line 98 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager(), and postCalculation().

◆ doThermalCoupling_

bool OpenMD::LangevinHullForceManager::doThermalCoupling_
private

Definition at line 97 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager(), and postCalculation().

◆ dt_

RealType OpenMD::LangevinHullForceManager::dt_
private

Definition at line 81 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager().

◆ hullType_

HullTypeEnum OpenMD::LangevinHullForceManager::hullType_
private

Definition at line 95 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager().

◆ localSites_

vector<StuntDouble*> OpenMD::LangevinHullForceManager::localSites_
private

Definition at line 101 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager(), and postCalculation().

◆ randNumGen_

SeqRandNumGen OpenMD::LangevinHullForceManager::randNumGen_
private

Definition at line 78 of file LangevinHullForceManager.hpp.

Referenced by genTriangleForces().

◆ simParams

Globals* OpenMD::LangevinHullForceManager::simParams
private

Definition at line 77 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager().

◆ stringToEnumMap_

map<string, HullTypeEnum> OpenMD::LangevinHullForceManager::stringToEnumMap_
private

Definition at line 94 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager().

◆ surfaceMesh_

Hull* OpenMD::LangevinHullForceManager::surfaceMesh_
private

◆ targetPressure_

RealType OpenMD::LangevinHullForceManager::targetPressure_
private

Definition at line 83 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager(), and postCalculation().

◆ targetTemp_

RealType OpenMD::LangevinHullForceManager::targetTemp_
private

Definition at line 82 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager().

◆ variance_

RealType OpenMD::LangevinHullForceManager::variance_
private

Definition at line 86 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager(), and postCalculation().

◆ veloMunge

Velocitizer* OpenMD::LangevinHullForceManager::veloMunge
private

◆ viscosity_

RealType OpenMD::LangevinHullForceManager::viscosity_
private

Definition at line 84 of file LangevinHullForceManager.hpp.

Referenced by LangevinHullForceManager(), and postCalculation().


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