ls1-MarDyn
ls1-MarDyn molecular dynamics code
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Public Member Functions | |
VCP1CLJRMM (Domain &domain, double cutoffRadius, double LJcutoffRadius) | |
void | initTraversal () |
Reset macroscopic values to 0.0. More... | |
void | preprocessCell (ParticleCell &) |
Load the CellDataSoA for cell. More... | |
void | processCellPair (ParticleCell &cell1, ParticleCell &cell2, bool sumAll=false) |
double | processSingleMolecule (Molecule *, ParticleCell &) |
void | processCell (ParticleCell &cell) |
Calculate forces between pairs of Molecules in cell. More... | |
void | postprocessCell (ParticleCell &) |
Free the LennardJonesSoA for cell. More... | |
void | endTraversal () |
Store macroscopic values in the Domain. More... | |
void | setDtInvm (double dtInvm) |
double | getDtInvm () const |
template<class ForcePolicy , bool CalculateMacroscopic, class MaskGatherChooser > | |
void | _calculatePairs (CellDataSoARMM &soa1, CellDataSoARMM &soa2) |
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CellProcessor (const double cutoffRadius, const double LJCutoffRadius) | |
virtual | ~CellProcessor () |
double | getCutoffRadius () const |
double | getLJCutoffRadius () const |
void | setCutoffRadius (const double c) |
void | setLJCutoffRadius (const double ljc) |
double | getCutoffRadiusSquare () const |
double | getLJCutoffRadiusSquare () const |
void | setCutoffRadiusSquare (const double c) |
void | setLJCutoffRadiusSquare (const double ljc) |
Additional Inherited Members | |
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double | _cutoffRadiusSquare |
double | _LJCutoffRadiusSquare |
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virtual |
Store macroscopic values in the Domain.
Implements CellProcessor.
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virtual |
Reset macroscopic values to 0.0.
Implements CellProcessor.
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inlinevirtual |
Free the LennardJonesSoA for cell.
Implements CellProcessor.
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inlinevirtual |
Load the CellDataSoA for cell.
Implements CellProcessor.
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virtual |
Calculate forces between pairs of Molecules in cell.
Implements CellProcessor.
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virtual |
Called for each cell pair within the cutoff radius. Called exactly once per pair (i.e. pairs are not ordered).
Implements CellProcessor.
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inlinevirtual |
Implements CellProcessor.