|
ls1-MarDyn
ls1-MarDyn molecular dynamics code
|
Public Member Functions | |
| Reservoir (MettDeamon *parent) | |
| void | readXML (XMLfileUnits &xmlconfig) |
| void | readParticleData (DomainDecompBase *domainDecomp, ParticleContainer *particleContainer) |
| void | updateParticleData (DomainDecompBase *domainDecomp, ParticleContainer *particleContainer) |
| double | getDensity (const uint32_t &cid) |
| void | setDensity (const uint32_t &cid, const double &dVal) |
| double | getBoxLength (const uint32_t &nDim) |
| void | setBoxLength (const uint32_t &nDim, const double &dVal) |
| double | getVolume () |
| void | setVolume (const double &dVal) |
| double | getBinWidth () |
| double | GetInsPercent () |
| void | setInsPercent (const double &dVal) |
| uint8_t | getReadMethod () |
| uint32_t | getActualBinIndex () |
| uint64_t | getNumMoleculesLocal () |
| uint32_t | getNumBins () |
| std::vector< Molecule > & | getParticlesActualBin () |
| bool | nextBin (uint64_t &nMaxID) |
| uint64_t | getMaxMoleculeID () |
| bool | activateBin (uint32_t nBinIndex) |
| void | clearBinQueue () |
| void | printBinQueueInfo () |