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 () |