Package etomica.data.meter

DataSources that act on a Box.

See:
Description

Interface Summary

DataSourceCollisional

Interface for a meter that can return a value based on a hard-potential collision.

Class Summary

MeterBondOrderParameterQ	The Bond Order Parameter Ql provides a metric that indicates the crystallinity of a box.
MeterDensity	Meter for measurement of the total molecule number density in a box Molecule number density is defined (number of molecules)/(volume of box)
MeterDihedralAngle	Meter for tabulation of a dihedral angle distribution between nearest neighbors.
MeterEnergy	Meter for measurement of the total (potential and kinetic) energy in a box This meter is constructed from kinetic-energy and a potential-energy meters An instance of this meter is placed in each box to allow for energy measurements in the box
MeterKineticEnergy	Meter for the total kinetic energy in a box Computes total KE by summing values of KE returned by every atom in the box.
MeterKineticEnergyFromIntegrator	Acts as a DataSource to retrieve the energy from the integrator
MeterKineticEnergyRigid	Meter for the total kinetic energy in a box Computes total KE by summing values of KE returned by every atom in the box.
MeterLocalDensity	Meter for measurement of density within a specified subvolume
MeterLocalMoleFraction	Meter for measurement of species mole fraction within a specified subvolume
MeterMeanSquareDisplacement	Computes the mean square displacement for a set of atoms.
MeterMoleFraction	Meter for measurement of the species mole fraction in a box.
MeterMomentumCOM	Returns the instantaneous total center-of-mass momentum, summed over all leaf atoms in a box.
MeterNMolecules	Meter for recording the total number of molecules in the box
MeterPositionCOM	Returns the instantaneous center-of-mass position, summed over all leaf atoms in a box, dividing by the number of atoms.
MeterPotentialEnergy	Meter for evaluation of the potential energy in a box.
MeterPotentialEnergyFromIntegrator	Acts as a DataSource to retrieve the energy from the integrator
MeterPressure	Meter for evaluation of the soft-potential pressure in a box.
MeterPressureByVolumeChange	Evaluates the pressure by examining the change in energy accompanying small changes in volume.
MeterPressureByVolumeChange.DataSourceExp	Transforms the scaling from linear (-s to +s) to exponential (exp(-s) to exp(+s))
MeterPressureHard	Meter for the pressure (given as the compressibility factor) of a hard potential.
MeterPressureHardTensor
MeterPressureTensor	Meter for evaluation of the soft-potential pressure tensor in a box.
MeterPressureTensorFromIntegrator	Acts as a DataSource to retrieve the pressure from the integrator.
MeterProfile	Meter that takes a (scalar) Meter and records its property as a 1-dimensional function of position in the simulation volume.
MeterProfileByAtoms	Meter that takes a (scalar) Meter and records its property as a 1-dimensional function of position in the simulation volume.
MeterProfileByVolume	Meter that takes a (scalar) Meter and records its property as a 1-dimensional function of position in the simulation volume.
MeterRadiusGyration	Meter for tabulation of the radius of gyration of a set of chain molecules.
MeterRDF	Meter for tabulation of the atomic radial distribution function (RDF).
MeterStructureFactor	Meter for calculation of structure factor of a group of atoms based on a particular wave vector.
MeterTemperature	Meter for measurement of the temperature based on kinetic-energy equipartition.
MeterTensorVelocity	A meter to compute the velocity component of the pressure tensor.
MeterVolume	Meter for measurement of the box volume.
MeterWidomInsertion	Meter to measure the chemical potential (as its exponent: exp(-mu/kT)) of a species via the Widom insertion method.

Package etomica.data.meter Description

DataSources that act on a Box. This package defines the Meter interface, which extends DataSource and adds methods for setting/getting a Box. All classes in the package implement this interface.