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LAMMPSPot Member List

This is the complete list of members for LAMMPSPot, including all inherited members.

applySetforce(long N)LAMMPSPotprivate
cauchyStress() const overrideLAMMPSPotinlinevirtual
cleanMemory()LAMMPSPot
clonePotential() consteonc::Potentialinlinevirtual
computesStress() const noexcept overrideLAMMPSPotinlinevirtual
drainLammpsScreen()LAMMPSPotprivate
ensureWorker()LAMMPSPotprivate
finiteCutoff() const noexcepteonc::Potentialinlinevirtual
fixedMask_LAMMPSPotprivate
force(long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box) overrideLAMMPSPotvirtual
eonc::Potential::force(std::span< const double > positions, std::span< const int > atomicNrs, std::span< double > forces, double *energy, double *variance, std::span< const double > box)eonc::Potentialinline
force_serial_eonc::Potentialprivate
forceBatch(long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes)eonc::Potentialinlinevirtual
forceBatchOwned(long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes, const long *owners)eonc::Potentialinlinevirtual
forceCallCountereonc::Potential
forceLocal(long N, const double *R, const int *atomicNrs, double *F, double *U, const double *box)LAMMPSPotprivate
get_ef(const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)eonc::Potential
getType() consteonc::Potentialinline
haveStress_LAMMPSPotprivate
isSharedInstanceThreadSafe() const noexcepteonc::Potentialinlinevirtual
isSurrogate() const noexcepteonc::Potentialinlinevirtual
isThreadSafe() const noexcepteonc::Potentialinlinevirtual
lammpsCommand(const char *cmd)LAMMPSPotprivate
lammpsLogging_LAMMPSPotprivate
lammpsLogIndex_LAMMPSPotprivate
LAMMPSObjLAMMPSPotprivate
LAMMPSPot(const eonc::Parameters &p)LAMMPSPotexplicit
LAMMPSPot(const eonc::Parameters &p, eonc::ILammpsLoader &loader)LAMMPSPot
LAMMPSPot(const eonc::Parameters &p, eonc::ILammpsLoader &loader, bool isolate_worker)LAMMPSPotprivate
lammpsScreenPath_LAMMPSPotprivate
lammpsScreenPos_LAMMPSPotprivate
lammpsScreenRestart_LAMMPSPotprivate
lammpsThrLAMMPSPotprivate
layoutFlags() const noexcepteonc::Potentialinlinevirtual
loader_LAMMPSPotprivate
m_created_ateonc::Potentialprivate
m_registry_ideonc::Potentialprivate
makeNewLAMMPS(long N, const double *R, const int *atomicNrs, const double *box)LAMMPSPotprivate
maskMutex_LAMMPSPotprivate
maskN_LAMMPSPotprivate
needsPerImageInstance() const noexcept overrideLAMMPSPotinlinevirtual
noteScreenGeometry(long N, const double *box)LAMMPSPotprivate
numberOfAtomsLAMMPSPotprivate
oldBoxLAMMPSPotprivate
Potential(PotType a_ptype)eonc::Potentialexplicit
Potential(PotType a_ptype, IPotRegistry &registry)eonc::Potentialinline
Potential(PotType a_ptype, const Parameters &p)eonc::Potential
Potential(const Parameters &a_params)eonc::Potentialexplicit
PotLayout enum nameeonc::Potential
ptypeeonc::Potentialprotected
realunitsLAMMPSPotprivate
registry_eonc::Potentialprivate
reqFdLAMMPSPotprivate
requiresIsolatedMoleculeLayout() const noexcepteonc::Potentialinlinevirtual
resFdLAMMPSPotprivate
runWorkerLoop()LAMMPSPotprivate
screenAtoms_LAMMPSPotprivate
screenBox_LAMMPSPotprivate
screenHaveGeom_LAMMPSPotprivate
setFixedMask(long nAtoms, const double *isFixed) overrideLAMMPSPotvirtual
stopWorker()LAMMPSPotprivate
stress_LAMMPSPotprivate
supportsBatchEvaluation() const noexcepteonc::Potentialinlinevirtual
workerChild_LAMMPSPotprivate
workerMutexLAMMPSPotprivate
workerPidLAMMPSPotprivate
workerRespawnsLeftLAMMPSPotprivate
workerSpawnedLAMMPSPotprivate
~LAMMPSPot()LAMMPSPot
~Potential()eonc::Potentialinlinevirtual