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ls1-MarDyn
ls1-MarDyn molecular dynamics code
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Public Member Functions | |
| void | setSystem (double x, double y, double z, int maxNeighbors, float radius) |
| double | systemSize (int d) |
| void | setSubdomain (int rank, double x0, double x1, double y0, double y1, double z0, double z1) |
| void | submitTemperature (double T_in) |
| void | setControlVolume (double x0, double y0, double z0, double x1, double y1, double z1) |
| void | setMaxNeighbours (unsigned n, double rr) |
| double | getRR () const |
| void | init (Component *component, unsigned Nx, unsigned Ny, unsigned Nz) |
| void | preprocessStep () |
| bool | decideActivity (unsigned neighbours, unsigned long tmid) |
| bool | decideActivity (double uPotTilde, unsigned long tmid) |
| void | setIdOffset (unsigned long offset) |
| unsigned long | communicateNumCavities (DomainDecompBase *comm) |
| unsigned long | numCavities () |
| map< unsigned long, Molecule * > * | particleContainer () |
| map< unsigned long, Molecule * > | activeParticleContainer () |
| void | determineBoundary () |
| void | processBoundary () |
| void | cavityStep (ParticleContainer *globalMoleculeContainer) |