User Interface

• analysis
  • espressopp.analysis.AllParticlePos
    • espressopp.analysis.AllParticlePos.gatherAllPositions()
  • espressopp.analysis.AnalysisBase
    • espressopp.analysis.LBOutput
    • espressopp.analysis.OrderParameter
    • espressopp.analysis.ParticleRadiusDistribution
    • espressopp.analysis.PressureTensor
    • espressopp.analysis.PressureTensorLayer
    • espressopp.analysis.PressureTensorMultiLayer
    • espressopp.analysis.Temperature
    • espressopp.analysis.Test
    • espressopp.analysis.AnalysisBase.compute()
    • espressopp.analysis.AnalysisBase.getAverageValue()
    • espressopp.analysis.AnalysisBase.getNumberOfMeasurements()
    • espressopp.analysis.AnalysisBase.performMeasurement()
    • espressopp.analysis.AnalysisBase.reset()
  • espressopp.analysis.Autocorrelation
    • espressopp.analysis.Autocorrelation()
    • espressopp.analysis.Autocorrelation.clear()
    • espressopp.analysis.Autocorrelation.compute()
    • espressopp.analysis.Autocorrelation.gather()
  • espressopp.analysis.CMVelocity
    • espressopp.analysis.CMVelocity
  • espressopp.analysis.ConfigsParticleDecomp
    • espressopp.analysis.ConfigsParticleDecomp()
    • espressopp.analysis.ConfigsParticleDecomp()
    • espressopp.analysis.ConfigsParticleDecomp.clear()
    • espressopp.analysis.ConfigsParticleDecomp.compute()
    • espressopp.analysis.ConfigsParticleDecomp.gather()
    • espressopp.analysis.ConfigsParticleDecomp.gatherFromFile()
  • espressopp.analysis.Configurations
    • espressopp.analysis.Configurations()
    • espressopp.analysis.Configurations.back()
    • espressopp.analysis.Configurations.clear()
    • espressopp.analysis.Configurations.gather()
  • espressopp.analysis.ConfigurationsExt
    • espressopp.analysis.ConfigurationsExt()
    • espressopp.analysis.ConfigurationsExt.back()
    • espressopp.analysis.ConfigurationsExt.clear()
    • espressopp.analysis.ConfigurationsExt.gather()
  • espressopp.analysis.Energy
    • espressopp.analysis.EnergyPot()
    • espressopp.analysis.EnergyPot.compute()
    • espressopp.analysis.EnergyKin()
    • espressopp.analysis.EnergyKin.compute()
    • espressopp.analysis.EnergyTot()
    • espressopp.analysis.EnergyTot.compute()
  • espressopp.analysis.IntraChainDistSq
    • espressopp.analysis.IntraChainDistSq()
    • espressopp.analysis.IntraChainDistSq.compute()
  • espressopp.analysis.MeanSquareDispl
    • espressopp.analysis.MeanSquareDispl()
    • espressopp.analysis.MeanSquareDispl.computeG2()
    • espressopp.analysis.MeanSquareDispl.computeG3()
    • espressopp.analysis.MeanSquareDispl.strange()
  • espressopp.analysis.MeanSquareInternalDist
    • espressopp.analysis.MeanSquareInternalDist()
  • espressopp.analysis.NPartSubregion
    • espressopp.analysis.NPartSubregion()
  • NPartSubregionLocal
  • espressopp.analysis.Observable
    • espressopp.analysis.AdressDensity
    • espressopp.analysis.CenterOfMass
    • espressopp.analysis.MaxPID
    • espressopp.analysis.NeighborFluctuation
    • espressopp.analysis.NPart
    • espressopp.analysis.PotentialEnergy
    • espressopp.analysis.Pressure
    • espressopp.analysis.RadialDistrF
    • espressopp.analysis.RDFatomistic
    • espressopp.analysis.StaticStructF
    • espressopp.analysis.XDensity
    • espressopp.analysis.XPressure
    • espressopp.analysis.XTemperature
    • espressopp.analysis.Observable.compute()
  • espressopp.analysis.RadGyrXProfilePI
    • espressopp.analysis.RadGyrXProfilePI()
  • RadGyrXProfilePILocal
    • RadGyrXProfilePILocal.compute()
  • espressopp.analysis.RDFatomistic
    • espressopp.analysis.RDFatomistic()
    • espressopp.analysis.RDFatomistic.compute()
    • espressopp.analysis.RDFatomistic.computePathIntegral()
  • espressopp.analysis.SubregionTracking
    • espressopp.analysis.SubregionTracking()
  • SubregionTrackingLocal
  • espressopp.analysis.SystemMonitor
    • espressopp.analysis.SystemMonitor()
    • espressopp.analysis.SystemMonitor.add_observable()
    • espressopp.analysis.SystemMonitor.info()
    • espressopp.analysis.SystemMonitorOutputCSV()
  • espressopp.analysis.Velocities
    • espressopp.analysis.Velocities()
    • espressopp.analysis.Velocities.clear()
    • espressopp.analysis.Velocities.gather()
  • espressopp.analysis.VelocityAutocorrelation
    • espressopp.analysis.VelocityAutocorrelation()
  • espressopp.analysis.Viscosity
    • espressopp.analysis.Viscosity()
    • espressopp.analysis.Viscosity.compute()
    • espressopp.analysis.Viscosity.gather()
• bc
  • espressopp.bc.BC
    • espressopp.bc.BC
    • espressopp.bc.OrthorombicBC
    • espressopp.bc.SlabBC
• check
  • espressopp.check.System
• esutil
  • espressopp.esutil.Collectives
    • espressopp.esutil.locateItem()
  • espressopp.esutil.GammaVariate
    • espressopp.esutil.GammaVariate()
  • GammaVariate
  • espressopp.esutil.Grid
  • Grid
  • espressopp.esutil.NormalVariate
    • espressopp.esutil.NormalVariate()
  • NormalVariate
  • espressopp.esutil.RNG
  • RNG
  • espressopp.esutil.UniformOnSphere
  • UniformOnSphere
• external
  • espressopp.external.transformations
  • Arcball
    • Arcball.down()
    • Arcball.drag()
    • Arcball.getconstrain()
    • Arcball.matrix()
    • Arcball.next()
    • Arcball.place()
    • Arcball.setaxes()
    • Arcball.setconstrain()
  • angle_between_vectors()
  • arcball_constrain_to_axis()
  • arcball_map_to_sphere()
  • arcball_nearest_axis()
  • clip_matrix()
  • compose_matrix()
  • concatenate_matrices()
  • decompose_matrix()
  • euler_from_matrix()
  • euler_from_quaternion()
  • euler_matrix()
  • identity_matrix()
  • inverse_matrix()
  • is_same_transform()
  • orthogonalization_matrix()
  • projection_from_matrix()
  • projection_matrix()
  • quaternion_about_axis()
  • quaternion_conjugate()
  • quaternion_from_euler()
  • quaternion_from_matrix()
  • quaternion_imag()
  • quaternion_inverse()
  • quaternion_matrix()
  • quaternion_multiply()
  • quaternion_real()
  • quaternion_slerp()
  • random_quaternion()
  • random_rotation_matrix()
  • random_vector()
  • reflection_from_matrix()
  • reflection_matrix()
  • rotation_from_matrix()
  • rotation_matrix()
  • scale_from_matrix()
  • scale_matrix()
  • shear_from_matrix()
  • shear_matrix()
  • superimposition_matrix()
  • translation_from_matrix()
  • translation_matrix()
  • unit_vector()
  • vector_norm()
  • vector_product()
• integrator
  • espressopp.integrator.Adress
    • espressopp.integrator.Adress
  • espressopp.integrator.AssociationReaction
  • espressopp.integrator.BerendsenBarostat
    • espressopp.integrator.BerendsenBarostat()
  • espressopp.integrator.BerendsenBarostatAnisotropic
    • espressopp.integrator.BerendsenBarostatAnisotropic()
  • espressopp.integrator.BerendsenThermostat
    • espressopp.integrator.BerendsenThermostat()
  • espressopp.integrator.CapForce
    • espressopp.integrator.CapForce()
  • espressopp.integrator.DPDThermostat
    • espressopp.integrator.DPDThermostat()
  • espressopp.integrator.EmptyExtension
    • espressopp.integrator.EmptyExtension()
  • espressopp.integrator.ExtAnalyze
    • espressopp.integrator.ExtAnalyze()
  • espressopp.integrator.Extension
    • espressopp.integrator.Extension.connect()
    • espressopp.integrator.Extension.disconnect()
  • espressopp.integrator.ExtForce
    • espressopp.integrator.ExtForce()
  • espressopp.integrator.FixPositions
    • espressopp.integrator.FixPositions()
  • espressopp.integrator.FreeEnergyCompensation
    • espressopp.integrator.FreeEnergyCompensation()
    • espressopp.integrator.FreeEnergyCompensation.addForce()
    • espressopp.integrator.FreeEnergyCompensation.computeCompEnergy()
  • espressopp.integrator.GeneralizedLangevinThermostat
    • espressopp.integrator.GeneralizedLangevinThermostat()
    • espressopp.integrator.GeneralizedLangevinThermostat.addCoeffs()
  • espressopp.integrator.Isokinetic
    • espressopp.integrator.Isokinetic()
  • espressopp.integrator.LangevinBarostat
    • espressopp.integrator.LangevinBarostat()
  • espressopp.integrator.LangevinThermostat
    • espressopp.integrator.LangevinThermostat()
    • espressopp.integrator.LangevinThermostat.addExclusions()
  • espressopp.integrator.LangevinThermostat1D
    • espressopp.integrator.LangevinThermostat1D()
  • espressopp.integrator.LangevinThermostatHybrid
  • espressopp.integrator.LangevinThermostatOnGroup
    • espressopp.integrator.LangevinThermostatOnGroup()
    • Example
  • espressopp.integrator.LangevinThermostatOnRadius
    • espressopp.integrator.LangevinThermostatOnRadius()
    • espressopp.integrator.LangevinThermostatOnRadius.addExclusions()
  • espressopp.integrator.LatticeBoltzmann
    • espressopp.integrator.LatticeBoltzmann
  • espressopp.integrator.LBInit
    • espressopp.integrator.LBInit
    • espressopp.integrator.LBInitPopUniform
    • espressopp.integrator.LBInitPopWave
    • espressopp.integrator.LBInitConstForce
    • espressopp.integrator.LBInitPeriodicForce
  • espressopp.integrator.MDIntegrator
    • espressopp.integrator.MDIntegrator.addExtension()
    • espressopp.integrator.MDIntegrator.getExtension()
    • espressopp.integrator.MDIntegrator.getNumberOfExtensions()
    • espressopp.integrator.MDIntegrator.run()
  • espressopp.integrator.MinimizeEnergy
    • espressopp.integrator.MinimizeEnergy()
    • espressopp.integrator.MinimizeEnergy.run()
    • f_max
    • displacement
    • step
  • espressopp.integrator.OnTheFlyFEC
    • espressopp.integrator.OnTheFlyFEC()
    • espressopp.integrator.OnTheFlyFEC.getBins()
    • espressopp.integrator.OnTheFlyFEC.getGap()
    • espressopp.integrator.OnTheFlyFEC.getSteps()
    • espressopp.integrator.OnTheFlyFEC.makeArrays()
    • espressopp.integrator.OnTheFlyFEC.resetCounter()
    • espressopp.integrator.OnTheFlyFEC.writeFEC()
  • espressopp.integrator.PIAdressIntegrator
    • espressopp.integrator.PIAdressIntegrator()
    • espressopp.integrator.PIAdressIntegrator.setVerletList()
    • espressopp.integrator.PIAdressIntegrator.getVerletList()
    • espressopp.integrator.PIAdressIntegrator.setTimeStep()
    • espressopp.integrator.PIAdressIntegrator.getTimeStep()
    • espressopp.integrator.PIAdressIntegrator.setsStep()
    • espressopp.integrator.PIAdressIntegrator.getsStep()
    • espressopp.integrator.PIAdressIntegrator.setmStep()
    • espressopp.integrator.PIAdressIntegrator.getmStep()
    • espressopp.integrator.PIAdressIntegrator.setNtrotter()
    • espressopp.integrator.PIAdressIntegrator.getNtrotter()
    • espressopp.integrator.PIAdressIntegrator.setRealKinMass()
    • espressopp.integrator.PIAdressIntegrator.getRealKinMass()
    • espressopp.integrator.PIAdressIntegrator.setConstKinMass()
    • espressopp.integrator.PIAdressIntegrator.getConstKinMass()
    • espressopp.integrator.PIAdressIntegrator.setTemperature()
    • espressopp.integrator.PIAdressIntegrator.getTemperature()
    • espressopp.integrator.PIAdressIntegrator.setGamma()
    • espressopp.integrator.PIAdressIntegrator.getGamma()
    • espressopp.integrator.PIAdressIntegrator.setCentroidThermostat()
    • espressopp.integrator.PIAdressIntegrator.getCentroidThermostat()
    • espressopp.integrator.PIAdressIntegrator.setCMDparameter()
    • espressopp.integrator.PIAdressIntegrator.getCMDparameter()
    • espressopp.integrator.PIAdressIntegrator.setPILE()
    • espressopp.integrator.PIAdressIntegrator.getPILE()
    • espressopp.integrator.PIAdressIntegrator.setPILElambda()
    • espressopp.integrator.PIAdressIntegrator.getPILElambda()
    • espressopp.integrator.PIAdressIntegrator.setClmassmultiplier()
    • espressopp.integrator.PIAdressIntegrator.getClmassmultiplier()
    • espressopp.integrator.PIAdressIntegrator.setSpeedup()
    • espressopp.integrator.PIAdressIntegrator.getSpeedup()
    • espressopp.integrator.PIAdressIntegrator.setKTI()
    • espressopp.integrator.PIAdressIntegrator.getKTI()
    • espressopp.integrator.PIAdressIntegrator.getVerletlistBuilds()
    • espressopp.integrator.PIAdressIntegrator.computeRingEnergy()
    • espressopp.integrator.PIAdressIntegrator.computeRingEnergyRaw()
    • espressopp.integrator.PIAdressIntegrator.computeKineticEnergy()
    • espressopp.integrator.PIAdressIntegrator.computePositionDrift()
    • espressopp.integrator.PIAdressIntegrator.computeMomentumDrift()
  • PIAdressIntegratorLocal
    • PIAdressIntegratorLocal.computeKineticEnergy()
    • PIAdressIntegratorLocal.computeMomentumDrift()
    • PIAdressIntegratorLocal.computePositionDrift()
    • PIAdressIntegratorLocal.computeRingEnergy()
    • PIAdressIntegratorLocal.computeRingEnergyRaw()
    • PIAdressIntegratorLocal.getCMDparameter()
    • PIAdressIntegratorLocal.getCentroidThermostat()
    • PIAdressIntegratorLocal.getClmassmultiplier()
    • PIAdressIntegratorLocal.getConstKinMass()
    • PIAdressIntegratorLocal.getGamma()
    • PIAdressIntegratorLocal.getKTI()
    • PIAdressIntegratorLocal.getNtrotter()
    • PIAdressIntegratorLocal.getPILE()
    • PIAdressIntegratorLocal.getPILElambda()
    • PIAdressIntegratorLocal.getRealKinMass()
    • PIAdressIntegratorLocal.getSpeedup()
    • PIAdressIntegratorLocal.getTemperature()
    • PIAdressIntegratorLocal.getTimeStep()
    • PIAdressIntegratorLocal.getVerletList()
    • PIAdressIntegratorLocal.getVerletlistBuilds()
    • PIAdressIntegratorLocal.getmStep()
    • PIAdressIntegratorLocal.getsStep()
    • PIAdressIntegratorLocal.setCMDparameter()
    • PIAdressIntegratorLocal.setCentroidThermostat()
    • PIAdressIntegratorLocal.setClmassmultiplier()
    • PIAdressIntegratorLocal.setConstKinMass()
    • PIAdressIntegratorLocal.setGamma()
    • PIAdressIntegratorLocal.setKTI()
    • PIAdressIntegratorLocal.setNtrotter()
    • PIAdressIntegratorLocal.setPILE()
    • PIAdressIntegratorLocal.setPILElambda()
    • PIAdressIntegratorLocal.setRealKinMass()
    • PIAdressIntegratorLocal.setSpeedup()
    • PIAdressIntegratorLocal.setTemperature()
    • PIAdressIntegratorLocal.setTimeStep()
    • PIAdressIntegratorLocal.setVerletList()
    • PIAdressIntegratorLocal.setmStep()
    • PIAdressIntegratorLocal.setsStep()
  • espressopp.integrator.Rattle
    • espressopp.integrator.Rattle()
    • espressopp.integrator.Rattle.addConstrainedBonds()
  • espressopp.integrator.Settle
    • espressopp.integrator.Settle()
    • espressopp.integrator.Settle.addMolecules()
  • espressopp.integrator.StochasticVelocityRescaling
    • espressopp.integrator.StochasticVelocityRescaling()
  • espressopp.integrator.TDforce
    • espressopp.integrator.TDforce()
    • espressopp.integrator.TDforce.addForce()
    • espressopp.integrator.TDforce.computeTDEnergy()
  • espressopp.integrator.VelocityVerlet
    • espressopp.integrator.VelocityVerlet()
  • espressopp.integrator.VelocityVerletRESPA
    • espressopp.integrator.VelocityVerletRESPA
    • espressopp.integrator.VelocityVerletRESPA.setmultistep()
    • espressopp.integrator.VelocityVerletRESPA.getmultistep()
  • espressopp.integrator.VelocityVerletOnGroup
    • espressopp.integrator.VelocityVerletOnGroup()
  • espressopp.integrator.VelocityVerletOnRadius
    • espressopp.integrator.VelocityVerletOnRadius()
• interaction
  • Angular
    • espressopp.interaction.AngularPotential
  • Bonded
    • espressopp.interaction.FENE
    • espressopp.interaction.FENECapped
    • espressopp.interaction.Harmonic
    • Harmonic
    • espressopp.interaction.HarmonicTrap
    • HarmonicTrap
    • espressopp.interaction.Morse
    • Morse
    • espressopp.interaction.SoftCosine
    • SoftCosine
  • Charged
    • espressopp.interaction.CoulombKSpaceEwald
    • espressopp.interaction.CoulombKSpaceP3M
    • espressopp.interaction.CoulombRSpace
    • espressopp.interaction.CoulombTruncated
    • CoulombTruncated
    • espressopp.interaction.CoulombTruncatedUniqueCharge
    • CoulombTruncatedUniqueCharge
  • Constrained
    • espressopp.interaction.ConstrainCOM
    • espressopp.interaction.ConstrainRG
  • Dihedral
    • espressopp.interaction.DihedralHarmonic
    • DihedralHarmonic
    • FixedQuadrupleListDihedralHarmonicLocal
    • espressopp.interaction.DihedralHarmonicCos
    • DihedralHarmonicCos
    • espressopp.interaction.DihedralHarmonicNCos
    • DihedralHarmonicNCos
    • FixedQuadrupleListDihedralHarmonicNCosLocal
    • espressopp.interaction.DihedralPotential
    • espressopp.interaction.DihedralRB
    • espressopp.interaction.OPLS
    • OPLS
  • Manybody
    • espressopp.interaction.StillingerWeberPairTerm
    • StillingerWeberPairTerm
    • espressopp.interaction.StillingerWeberPairTermCapped
    • StillingerWeberPairTermCapped
    • espressopp.interaction.StillingerWeberTripleTerm
    • StillingerWeberTripleTerm
    • espressopp.interaction.TersoffPairTerm
    • TersoffPairTerm
    • espressopp.interaction.TersoffTripleTerm
  • Pair
    • espressopp.interaction.GravityTruncated
    • espressopp.interaction.LennardJones
    • LennardJones
    • espressopp.interaction.LennardJonesAutoBonds
    • LennardJonesAutoBonds
    • espressopp.interaction.LennardJonesCapped
    • LennardJonesCapped
    • espressopp.interaction.LennardJonesEnergyCapped
    • LennardJonesEnergyCapped
    • espressopp.interaction.LennardJonesExpand
    • LennardJonesExpand
    • espressopp.interaction.LennardJonesGeneric
    • LennardJonesGeneric
    • espressopp.interaction.LennardJonesGromacs
    • LennardJonesGromacs
    • espressopp.interaction.LennardJonesSoftcoreTI
    • LennardJonesSoftcoreTI
    • espressopp.interaction.LJcos
    • LJcos
    • espressopp.interaction.MirrorLennardJones
    • MirrorLennardJones
  • Tabulated
    • espressopp.interaction.Tabulated
    • Tabulated
    • espressopp.interaction.TabulatedAngular
    • FixedTripleListPIadressTabulatedAngularLocal
    • TabulatedAngular
    • espressopp.interaction.TabulatedDihedral
    • TabulatedDihedral
  • Wall
    • espressopp.interaction.LennardJones93Wall
    • LennardJones93Wall
  • Other
    • espressopp.interaction.Interaction
    • espressopp.interaction.Potential
    • espressopp.interaction.PotentialVSpherePair
    • espressopp.interaction.Quartic
    • Quartic
    • espressopp.interaction.ReactionFieldGeneralized
    • ReactionFieldGeneralized
    • espressopp.interaction.ReactionFieldGeneralizedTI
    • ReactionFieldGeneralizedTI
    • espressopp.interaction.SingleParticlePotential
    • espressopp.interaction.VSpherePair
    • VSpherePair
    • espressopp.interaction.VSphereSelf
    • VSphereSelf
    • espressopp.interaction.Zero
    • Zero
    • espressopp.interaction.SmoothSquareWell
    • SmoothSquareWell
• io
  • espressopp.io.DumpGRO
    • espressopp.io.DumpGRO()
    • espressopp.io.DumpGRO.dump()
  • espressopp.io.DumpGROAdress
    • espressopp.io.DumpGROAdress()
    • espressopp.io.DumpGROAdress.dump()
  • espressopp.io.DumpXYZ
    • espressopp.io.DumpXYZ()
    • espressopp.io.DumpXYZ.dump()
  • DumpH5MD - IO object
    • espressopp.io.DumpH5MD()
    • Example
    • Sorting file
  • Parallel H5MD Output
    • Dump Simulation
    • Restore Simulation
• espressopp
  • espressopp.Exceptions
    • espressopp.Error()
    • espressopp.ParticleDoesNotExistHere()
    • espressopp.UnknownParticleProperty()
    • espressopp.MissingFixedPairList()
  • Error
  • MissingFixedPairList
  • ParticleDoesNotExistHere
  • UnknownParticleProperty
  • espressopp.FixedLocalTupleList
    • espressopp.FixedLocalTupleList()
    • espressopp.FixedLocalTupleList.addTuple()
    • espressopp.FixedLocalTupleList.getTuples()
    • espressopp.FixedLocalTupleList.size()
  • espressopp.FixedPairDistList
    • espressopp.FixedPairDistList()
    • espressopp.FixedPairDistList.add()
    • espressopp.FixedPairDistList.addPairs()
    • espressopp.FixedPairDistList.getDist()
    • espressopp.FixedPairDistList.getPairs()
    • espressopp.FixedPairDistList.getPairsDist()
    • espressopp.FixedPairDistList.size()
  • espressopp.FixedPairList
    • espressopp.FixedPairList()
    • espressopp.FixedPairList.add()
    • espressopp.FixedPairList.addBonds()
    • espressopp.FixedPairList.getBonds()
    • espressopp.FixedPairList.remove()
    • espressopp.FixedPairList.getLongtimeMaxBond()
    • espressopp.FixedPairList.resetLongtimeMaxBond()
    • espressopp.FixedPairList.size()
    • espressopp.FixedPairList.totalSize()
  • espressopp.FixedPairListAdress
    • espressopp.FixedPairListAdress()
    • espressopp.FixedPairListAdress.add()
    • espressopp.FixedPairListAdress.addBonds()
    • espressopp.FixedPairListAdress.remove()
    • espressopp.FixedPairListAdress.getBonds()
  • espressopp.FixedQuadrupleAngleList
    • espressopp.FixedQuadrupleAngleList()
    • espressopp.FixedQuadrupleAngleList.add()
    • espressopp.FixedQuadrupleAngleList.addQuadruples()
    • espressopp.FixedQuadrupleAngleList.getAngle()
    • espressopp.FixedQuadrupleAngleList.getQuadruples()
    • espressopp.FixedQuadrupleAngleList.getQuadruplesAngles()
    • espressopp.FixedQuadrupleAngleList.size()
  • espressopp.FixedQuadrupleList
    • espressopp.FixedQuadrupleList()
    • espressopp.FixedQuadrupleList.add()
    • espressopp.FixedQuadrupleList.addQuadruples()
    • espressopp.FixedQuadrupleList.remove()
    • espressopp.FixedQuadrupleList.getQuadruples()
    • espressopp.FixedQuadrupleList.size()
  • espressopp.FixedQuadrupleListAdress
    • espressopp.FixedQuadrupleListAdress()
    • espressopp.FixedQuadrupleListAdress.add()
    • espressopp.FixedQuadrupleListAdress.addQuadruples()
    • espressopp.FixedQuadrupleListAdress.getQuadruples()
    • espressopp.FixedQuadrupleListAdress.size()
  • espressopp.FixedSingleList
    • espressopp.FixedSingleList()
    • espressopp.FixedSingleList.add()
    • espressopp.FixedSingleList.addSingles()
    • espressopp.FixedSingleList.getSingles()
    • espressopp.FixedSingleList.size()
  • espressopp.FixedTripleAngleList
    • espressopp.FixedTripleAngleList()
    • espressopp.FixedTripleAngleList.add()
    • espressopp.FixedTripleAngleList.addTriples()
    • espressopp.FixedTripleAngleList.getAngle()
    • espressopp.FixedTripleAngleList.getTriples()
    • espressopp.FixedTripleAngleList.getTriplesAngles()
    • espressopp.FixedTripleAngleList.size()
  • espressopp.FixedTripleList
    • espressopp.FixedTripleList()
    • espressopp.FixedTripleList.add()
    • espressopp.FixedTripleList.addTriples()
    • espressopp.FixedTripleList.getTriples()
    • espressopp.FixedTripleList.size()
    • espressopp.FixedTripleList.remove()
  • espressopp.FixedTripleListAdress
    • espressopp.FixedTripleListAdress()
    • espressopp.FixedTripleListAdress.add()
    • espressopp.FixedTripleListAdress.remove()
    • espressopp.FixedTripleListAdress.addTriples()
  • espressopp.FixedTupleList
    • espressopp.FixedTupleList()
    • espressopp.FixedTupleList.size()
  • espressopp.FixedTupleListAdress
    • espressopp.FixedTupleListAdress()
    • espressopp.FixedTupleListAdress.addTuples()
  • espressopp.Int3D
    • espressopp.Int3D()
    • espressopp.Int3D.x()
    • espressopp.Int3D.y()
    • espressopp.Int3D.z()
    • espressopp.toInt3DFromVector()
    • espressopp.toInt3D()
  • toInt3D()
  • toInt3DFromVector()
  • espressopp.MultiSystem
    • espressopp.MultiSystem()
    • espressopp.MultiSystem.beginSystemDefinition()
    • espressopp.MultiSystem.runAnalysisNPart()
    • espressopp.MultiSystem.runAnalysisPotential()
    • espressopp.MultiSystem.runAnalysisTemperature()
    • espressopp.MultiSystem.runIntegrator()
    • espressopp.MultiSystem.setAnalysisNPart()
    • espressopp.MultiSystem.setAnalysisPotential()
    • espressopp.MultiSystem.setAnalysisTemperature()
    • espressopp.MultiSystem.setIntegrator()
  • MultiSystem
  • MultiSystemLocal
  • espressopp.ParallelTempering
    • espressopp.ParallelTempering()
    • espressopp.ParallelTempering.endDefiningSystem()
    • espressopp.ParallelTempering.exchange()
    • espressopp.ParallelTempering.getNumberOfCPUsPerSystem()
    • espressopp.ParallelTempering.getNumberOfSystems()
    • espressopp.ParallelTempering.run()
    • espressopp.ParallelTempering.setAnalysisE()
    • espressopp.ParallelTempering.setAnalysisNPart()
    • espressopp.ParallelTempering.setAnalysisT()
    • espressopp.ParallelTempering.setIntegrator()
    • espressopp.ParallelTempering.startDefiningSystem()
  • espressopp.Particle
    • espressopp.Particle
  • ParticleLocal
  • espressopp.ParticleAccess
    • espressopp.ParticleAccess.perform_action()
  • espressopp.ParticleGroup
    • espressopp.ParticleGroup()
    • espressopp.ParticleGroup.add()
    • espressopp.ParticleGroup.has()
    • espressopp.ParticleGroup.show()
    • espressopp.ParticleGroup.size()
  • espressopp.pmi
  • Proxy
  • UserError
  • call()
  • create()
  • exec_()
  • finalizeWorkers()
  • import_()
  • invoke()
  • receive()
  • reduce()
  • registerAtExit()
  • startWorkerLoop()
  • stopWorkerLoop()
  • sync()
  • espressopp.Quaternion
  • toQuaternion()
  • toQuaternionFromVector()
  • espressopp.Real3D
    • espressopp.Real3D()
    • espressopp.Real3D.x()
    • espressopp.Real3D.y()
    • espressopp.Real3D.z()
    • espressopp.toReal3DFromVector()
    • espressopp.toReal3D()
  • toReal3D()
  • toReal3DFromVector()
  • espressopp.RealND
    • espressopp.RealND()
    • espressopp.toRealNDFromVector()
    • espressopp.toRealND()
  • toRealND()
  • toRealNDFromVector()
  • espressopp.System
    • espressopp.System()
    • espressopp.System.addInteraction()
    • espressopp.System.getInteraction()
    • espressopp.System.getNumberOfInteractions()
    • espressopp.System.removeInteraction()
    • espressopp.System.removeInteractionByName()
    • espressopp.System.getAllInteractions()
    • espressopp.System.scaleVolume()
    • espressopp.System.setTrace()
  • espressopp.Tensor
  • toTensor()
  • toTensorFromVector()
  • espressopp.VerletList
    • espressopp.VerletList()
    • espressopp.VerletList.exclude()
    • espressopp.VerletList.getAllPairs()
    • espressopp.VerletList.localSize()
    • espressopp.VerletList.totalSize()
  • espressopp.VerletListAdress
    • espressopp.VerletListAdress()
    • espressopp.VerletListAdress.addAdrParticles()
    • espressopp.VerletListAdress.exclude()
    • espressopp.VerletListAdress.rebuild()
    • espressopp.VerletListAdress.totalSize()
  • espressopp.VerletListTriple
    • espressopp.VerletListTriple()
    • espressopp.VerletListTriple.exclude()
    • espressopp.VerletListTriple.getAllTriples()
    • espressopp.VerletListTriple.localSize()
    • espressopp.VerletListTriple.totalSize()
  • espressopp.Version
    • espressopp.Version()
• standard_system
  • espressopp.standard_system.Default
    • espressopp.standard_system.Default()
  • espressopp.standard_system.KGMelt
    • espressopp.standard_system.KGMelt()
  • espressopp.standard_system.LennardJones
    • espressopp.standard_system.LennardJones()
  • espressopp.standard_system.Minimal
    • espressopp.standard_system.Minimal()
  • espressopp.standard_system.PolymerMelt
    • espressopp.standard_system.PolymerMelt()
• storage
  • espressopp.storage.DomainDecomposition
    • espressopp.storage.DomainDecomposition()
    • espressopp.storage.DomainDecomposition.getCellGrid()
    • espressopp.storage.DomainDecomposition.getNodeGrid()
  • espressopp.storage.DomainDecompositionAdress
    • espressopp.storage.DomainDecompositionAdress()
  • espressopp.storage.DomainDecompositionNonBlocking
    • espressopp.storage.DomainDecompositionNonBlocking()
  • espressopp.storage.Storage
    • espressopp.storage.Storage.addAdrATParticle()
    • espressopp.storage.Storage.addParticle()
    • espressopp.storage.Storage.addParticles()
    • espressopp.storage.Storage.clearSavedPositions()
    • espressopp.storage.Storage.getParticle()
    • espressopp.storage.Storage.getRealParticleIDs()
    • espressopp.storage.Storage.modifyParticle()
    • espressopp.storage.Storage.particleExists()
    • espressopp.storage.Storage.printRealParticles()
    • espressopp.storage.Storage.removeAllParticles()
    • espressopp.storage.Storage.removeParticle()
    • espressopp.storage.Storage.restorePositions()
    • espressopp.storage.Storage.savePositions()
    • espressopp.storage.Storage.setFixedTuplesAdress()
• tools
  • information and analysis
    • espressopp.tools.analyse
    • espressopp.tools.info
    • espressopp.tools.timers
    • espressopp.tools.vmd
  • initializing particles
    • espressopp.tools.lattice
    • espressopp.tools.replicate
    • espressopp.tools.topology
    • espressopp.tools.velocities
    • espressopp.tools.warmup
  • decomp - Domain Decomposition python functions
  • DumpConfigurations - read/write xyz files
  • fastreadxyz()
  • fastwritexyz()
  • fastwritexyz_standard()
  • readxyz()
  • readxyzr()
  • writexyz()
  • xyzfilewrite()
  • espresso_old - read espressomd files
  • read()
  • gromacs - parser for Gromacs files
  • convertTable()
  • read()
  • setLennardJones14Interactions()
  • setLennardJonesInteractions()
  • setLennardJonesInteractionsTI()
  • setTabulatedInteractions()
  • io_extended - read/write configurational files
  • lammps - read lammps files
  • pathintegral - nuclear quantum effects
  • PDB - read and write pdb format
    • espressopp.tools.pdbwrite()
    • espressopp.tools.pdbread()
  • povwrite - write povray files
  • prepareComplexMolecules - set up proteins
    • espressopp.tools.findConstrainedBonds()
    • espressopp.tools.getInternalNonbondedInteractions()
    • espressopp.tools.readSimpleSystem()
    • espressopp.tools.applyBoreschRestraints()
  • prepareAdress - setup AdResS simulation
  • PSF - read and write psf format
    • espressopp.tools.psfwrite()
    • espressopp.tools.psfread()
  • tabulated - write tabulated file
  • writeTabFile()
  • topology_helper
  • units - convert to real units
• Logging mechanism