- Generated by
1.9.8
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RASPA3 3.0.12
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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This is the complete list of members for System, including all inherited members.
| accumulatedDrift (defined in System) | System | |
| addComponent(const Component &&component) noexcept(false) (defined in System) | System | |
| atomData (defined in System) | System | |
| averageEnergies (defined in System) | System | |
| averageEnergyHistogram (defined in System) | System | |
| averageEnthalpiesOfAdsorption (defined in System) | System | |
| averageLoadings (defined in System) | System | |
| averageNumberOfMoleculesHistogram (defined in System) | System | |
| averagePressure (defined in System) | System | |
| averageRotationalTemperature (defined in System) | System | |
| averageSimulationBox (defined in System) | System | |
| averageTemperature (defined in System) | System | |
| averageTranslationalTemperature (defined in System) | System | |
| beta (defined in System) | System | |
| carrierGasComponent (defined in System) | System | |
| checkCartesianPositions() (defined in System) | System | |
| checkMoleculeIds() (defined in System) | System | |
| columnAutoNumberOfTimeSteps (defined in System) | System | |
| columnEntranceVelocity (defined in System) | System | |
| columnLength (defined in System) | System | |
| columnNumberOfGridPoints (defined in System) | System | |
| columnNumberOfTimeSteps (defined in System) | System | |
| columnParticleDensity (defined in System) | System | |
| columnPressureGradient (defined in System) | System | |
| columnTimeStep (defined in System) | System | |
| columnTotalPressure (defined in System) | System | |
| columnVoidFraction (defined in System) | System | |
| components (defined in System) | System | |
| computeComponentFluidProperties() (defined in System) | System | |
| computeMolecularPressure() noexcept (defined in System) | System | |
| computeNumberOfPseudoAtoms() (defined in System) | System | |
| computePolarizationEnergy() noexcept (defined in System) | System | |
| computeTotalElectricField() noexcept (defined in System) | System | |
| computeTotalElectrostaticPotential() noexcept (defined in System) | System | |
| computeTotalEnergies() noexcept (defined in System) | System | |
| computeTotalGradients() noexcept (defined in System) | System | |
| conservedEnergy (defined in System) | System | |
| containsTheFractionalMolecule (defined in System) | System | |
| CoulombicFourierEnergySingleIon (defined in System) | System | |
| createFrameworks() (defined in System) | System | |
| createInitialMolecules(const std::vector< std::vector< double3 > > &initialPositions) (defined in System) | System | |
| createInterpolationGrids(std::ostream &stream) (defined in System) | System | |
| currentEnergyStatus (defined in System) | System | |
| currentExcessPressureTensor (defined in System) | System | |
| deleteMolecule(std::size_t selectedComponent, std::size_t selectedMolecule, const std::span< Atom > atoms) (defined in System) | System | |
| determineFractionalComponents() (defined in System) | System | |
| determineSwappableComponents() (defined in System) | System | |
| eik_x (defined in System) | System | |
| eik_xy (defined in System) | System | |
| eik_y (defined in System) | System | |
| eik_z (defined in System) | System | |
| electricField (defined in System) | System | |
| electricFieldNew (defined in System) | System | |
| electricPotential (defined in System) | System | |
| equationOfState (defined in System) | System | |
| fixedFrameworkStoredEik (defined in System) | System | |
| forceField (defined in System) | System | |
| framework (defined in System) | System | |
| frameworkMass() const (defined in System) | System | |
| hasExternalField (defined in System) | System | |
| heliumVoidFraction (defined in System) | System | |
| idealGasEnergiesPerComponent (defined in System) | System | |
| indexForMolecule(std::size_t selectedComponent, std::size_t selectedMolecule) (defined in System) | System | |
| indexOfFirstMolecule(std::size_t selectedComponent) (defined in System) | System | |
| indexOfGCFractionalMoleculesPerComponent_CFCMC(std::size_t selectedComponent) | System | inline |
| indexOfGibbsFractionalMoleculesPerComponent_CFCMC(std::size_t selectedComponent) | System | inline |
| indexOfPairGCFractionalMoleculesPerComponent_CFCMC(std::size_t selectedComponent) | System | inline |
| initialNumberOfMolecules (defined in System) | System | |
| input_pressure (defined in System) | System | |
| insertFractionalMolecule(std::size_t selectedComponent, const Molecule &molecule, std::vector< Atom > atoms, std::size_t moleculeId) (defined in System) | System | |
| insertMolecule(std::size_t selectedComponent, const Molecule &molecule, std::vector< Atom > atoms) (defined in System) | System | |
| insertMoleculePolarization(std::size_t selectedComponent, const Molecule &molecule, std::vector< Atom > atoms, std::span< double3 > electricField) (defined in System) | System | |
| insideBlockedPockets(const Component &component, std::span< const Atom > molecule_atoms) const (defined in System) | System | |
| interpolationGrids (defined in System) | System | |
| iteratorForElectricField(std::size_t selectedComponent, std::size_t selectedMolecule) (defined in System) | System | |
| iteratorForMolecule(std::size_t selectedComponent, std::size_t selectedMolecule) (defined in System) | System | |
| jsonComponentStatus() const (defined in System) | System | |
| jsonMCMoveStatistics() const (defined in System) | System | |
| jsonSystemStatus() const (defined in System) | System | |
| loadings (defined in System) | System | |
| maxIsothermTerms (defined in System) | System | |
| mc_moves_cputime (defined in System) | System | |
| mc_moves_probabilities (defined in System) | System | |
| mc_moves_statistics (defined in System) | System | |
| mixturePredictionMethod (defined in System) | System | |
| moleculeData (defined in System) | System | |
| moleculeIndexOfComponent(std::size_t selectedComponent, std::size_t selectedMolecule) (defined in System) | System | |
| netCharge (defined in System) | System | |
| netChargeAdsorbates (defined in System) | System | |
| netChargeFramework (defined in System) | System | |
| netChargePerComponent (defined in System) | System | |
| numberOfCarrierGases (defined in System) | System | |
| numberOfFractionalMoleculesPerComponent (defined in System) | System | |
| numberOfFractionalPseudoAtoms (defined in System) | System | |
| numberOfFrameworkAtoms (defined in System) | System | |
| numberOfFrameworks (defined in System) | System | |
| numberOfGCFractionalMoleculesPerComponent_CFCMC (defined in System) | System | |
| numberOfGibbsFractionalMoleculesPerComponent_CFCMC (defined in System) | System | |
| numberOfHybridMCSteps (defined in System) | System | |
| numberOfIntegerMolecules() const (defined in System) | System | inline |
| numberOfIntegerMoleculesPerComponent (defined in System) | System | |
| numberOfIntegerPseudoAtoms (defined in System) | System | |
| numberOfMolecules() const (defined in System) | System | inline |
| numberOfMoleculesPerComponent (defined in System) | System | |
| numberOfPairGCFractionalMoleculesPerComponent_CFCMC (defined in System) | System | |
| numberOfPseudoAtoms (defined in System) | System | |
| numberOfReactionFractionalMoleculesPerComponent_CFCMC (defined in System) | System | |
| numberOfRigidFrameworkAtoms (defined in System) | System | |
| numerOfAdsorbateComponents() (defined in System) | System | inline |
| operator<< (defined in System) | System | friend |
| operator>> (defined in System) | System | friend |
| optimizeMCMoves() (defined in System) | System | |
| precomputeTotalGradients() noexcept (defined in System) | System | |
| precomputeTotalRigidEnergy() noexcept (defined in System) | System | |
| pressure (defined in System) | System | |
| pressure_range (defined in System) | System | |
| propertyConventionalRadialDistributionFunction (defined in System) | System | |
| propertyDensityGrid (defined in System) | System | |
| propertyMSD (defined in System) | System | |
| propertyRadialDistributionFunction (defined in System) | System | |
| propertyVACF (defined in System) | System | |
| randomComponent(RandomNumber &random) (defined in System) | System | inline |
| randomConfiguration(RandomNumber &random, std::size_t selectedComponent, const std::span< const Atom > atoms) (defined in System) | System | |
| randomFramework(RandomNumber &random) (defined in System) | System | inline |
| randomIntegerMoleculeOfComponent(RandomNumber &random, std::size_t selectedComponent) (defined in System) | System | |
| randomMoleculeOfComponent(RandomNumber &random, std::size_t selectedComponent) (defined in System) | System | |
| reactions (defined in System) | System | |
| referenceEnergy (defined in System) | System | |
| removeRedundantMoves() (defined in System) | System | |
| repr() const (defined in System) | System | |
| rescaleMolarFractions() (defined in System) | System | |
| rescaleMoveProbabilities() (defined in System) | System | |
| rigidEnergies (defined in System) | System | |
| rotationalDegreesOfFreedom (defined in System) | System | |
| runningEnergies (defined in System) | System | |
| samplePDBMovie (defined in System) | System | |
| sampleProperties(std::size_t currentBlock, std::size_t currentCycle) (defined in System) | System | |
| scaledCenterOfMassPositions(double scale) const (defined in System) | System | |
| simulationBox (defined in System) | System | |
| spanElectricFieldNew(std::size_t selectedComponent, std::size_t selectedMolecule) (defined in System) | System | |
| spanElectricFieldNew(std::size_t selectedComponent, std::size_t selectedMolecule) const (defined in System) | System | |
| spanElectricFieldOld(std::size_t selectedComponent, std::size_t selectedMolecule) (defined in System) | System | |
| spanElectricFieldOld(std::size_t selectedComponent, std::size_t selectedMolecule) const (defined in System) | System | |
| spanOfFlexibleAtoms() const (defined in System) | System | |
| spanOfFrameworkAtoms() const (defined in System) | System | |
| spanOfFrameworkAtoms() (defined in System) | System | |
| spanOfIntegerAtomsOfComponent(std::size_t selectedComponent) const (defined in System) | System | |
| spanOfMolecule(std::size_t selectedComponent, std::size_t selectedMolecule) (defined in System) | System | |
| spanOfMolecule(std::size_t selectedComponent, std::size_t selectedMolecule) const (defined in System) | System | |
| spanOfMoleculeAtoms() const (defined in System) | System | |
| spanOfMoleculeAtoms() (defined in System) | System | |
| spanOfMoleculeElectricField() (defined in System) | System | |
| spanOfMoleculeElectricFieldNew() (defined in System) | System | |
| spanOfMoleculeElectrostaticPotential() (defined in System) | System | |
| spanOfRigidFrameworkAtoms() const (defined in System) | System | |
| storedEik (defined in System) | System | |
| swappableComponents (defined in System) | System | |
| System()=default | System | |
| System(std::size_t id, ForceField forcefield, std::optional< SimulationBox > box, double T, std::optional< double > P, double heliumVoidFraction, std::optional< Framework > framework, std::vector< Component > components, std::vector< std::vector< double3 > > initialPositions, std::vector< std::size_t > initialNumberOfMolecules, std::size_t numberOfBlocks, const MCMoveProbabilities &systemProbabilities=MCMoveProbabilities(), std::optional< std::size_t > sampleMoviesEvery=std::nullopt) | System | |
| System(std::size_t id, double T, std::optional< double > P, double heliumVoidFraction, std::optional< Framework > framework, std::vector< Component > components) (defined in System) | System | |
| systemId (defined in System) | System | |
| temperature (defined in System) | System | |
| thermostat (defined in System) | System | |
| timeStep (defined in System) | System | |
| tmmc (defined in System) | System | |
| totalEik (defined in System) | System | |
| totalNumberOfPseudoAtoms (defined in System) | System | |
| translationalCenterOfMassConstraint (defined in System) | System | |
| translationalDegreesOfFreedom (defined in System) | System | |
| updateMoleculeAtomInformation() (defined in System) | System | |
| versionNumber (defined in System) | System | |
| weight() const (defined in System) | System | inline |
| writeComponentFittingStatus(std::ostream &stream, const std::vector< std::pair< double, double > > &rawData) const (defined in System) | System | |
| writeComponentStatus() const (defined in System) | System | |
| writeCPUTimeStatistics(std::ostream &stream) const (defined in System) | System | |
| writeEquilibrationStatusReportMC(std::size_t currentCycle, std::size_t numberOfCycles) const (defined in System) | System | |
| writeEquilibrationStatusReportMD(std::size_t currentCycle, std::size_t numberOfCycles) const (defined in System) | System | |
| writeInitializationStatusReport(std::size_t currentCycle, std::size_t numberOfCycles) const (defined in System) | System | |
| writeLammpsData (defined in System) | System | |
| writeMCMoveStatistics() const (defined in System) | System | |
| writeNumberOfPseudoAtoms() const (defined in System) | System | |
| writeOutputHeader() const (defined in System) | System | |
| writeProductionStatusReportMC(const std::string &statusLine) const (defined in System) | System | |
| writeProductionStatusReportMD(std::size_t currentCycle, std::size_t numberOfCycles) const (defined in System) | System | |
| writeRestartFile() (defined in System) | System | |
| writeSystemStatus() const (defined in System) | System |
1.9.8