atsim.potentials.config._tabulation_factories

Module Contents

Classes

PairTabulationFactory(tabulation_target, tabulation_class)	Factory class for Tabulation objects such as those in the atsim.potentials.pair_tabulation module.
EAMTabulationFactory(tabulation_target, tabulation_class, eam_builder_class=EAM_Potential_Builder)	Tabulation factory for setfl (LAMMPS eam/alloy) potentials
DLPOLY_PairTabulationFactory(tabulation_target, tabulation_class)	PairTabulationFactory that performs extra checks required by DL_POLY TABLEs and raises ConfigException if errors are found
ADP_EAMTabulationFactory(tabulation_target, tabulation_class, eam_builder_class=EAM_Potential_Builder)	EAMTabulationFactory which creates the additional dipole and quadrupole objects

atsim.potentials.config._tabulation_factories.Mapping

atsim.potentials.config._tabulation_factories.RCutoffTuple

atsim.potentials.config._tabulation_factories.R_Rho_CutoffTuple

class atsim.potentials.config._tabulation_factories.PairTabulationFactory(tabulation_target, tabulation_class)

Bases: object

Factory class for Tabulation objects such as those in the atsim.potentials.pair_tabulation module.

The role of this class is to extract data from an atsim.potentials.config.ConfigParser and together with other builder classes, create atsim.potentials.Potential objects and extract the cutoff values that can be used to instantiate a Tabulation object.

The key method for clients of this object is .create_tabulation().

Other public methods are provided to allow customisation in sub-classes.

extract_cutoffs(self, cp)

Called by .create_tabulation() to determine the maximum separation cutoff for the tabulation.

Parameters:cp – atsim.potentials.config.ConfigParser instance representing parsed configuration file. Returns:RCutoffTuple (or object providing .cutoff and .nr properties)

extract_potential_objects(self, cp, potential_form_registry, modifier_registry)

Method called by .create_tabulation() to create a list of atsim.potentials.Potential objects.

Parameters:

• cp – atsim.potentials.config.ConfigParser instance representing parsed configuration file.
• potential_form_registry – atsim.potentials.config.Potential_Form_Registry object.
• modifier_registry – atsim.potentials.config.Modifier_Registry instance.

Returns:

List of atsim.potentials.Potential objects.

extract_tabulation_args(self, cp, r_cutoff, potobjs, potential_form_registry, modifier_registry)

Extract and prepare arguments to be passed to Tabulation class constructor.

Returns a list of arguments suitable for passing to Tabulation class constructor. Typically these are: [potobjs, cutoff, nr]

Where:

• potobjs is a list of atsim.potentials.Potential instances.
• cutoff is a float giving the maximum separation for the tabulation.
• nr the number of rows to be used in the tabulation.

Parameters:

• cp – atsim.potentials.config.ConfigParser instance representing parsed configuration file.
• r_cutoff – Float giving the maximum separation for tabulation (as extracted from configuration).
• potobjs – List of atsim.potentials.Potential objects to be tabulated.
• potential_form_registry – atsim.potentials.config.Potential_Form_Registry object.
• modifier_registry – atsim.potentials.config.Modifier_Registry instance.

Returns:

List containing Tabulation class constructor arguments.

create_tabulation(self, cp)

class atsim.potentials.config._tabulation_factories.EAMTabulationFactory(tabulation_target, tabulation_class, eam_builder_class=EAM_Potential_Builder)

Bases: atsim.potentials.config._tabulation_factories.PairTabulationFactory

Tabulation factory for setfl (LAMMPS eam/alloy) potentials

extract_cutoffs(self, cp)

Called by .create_tabulation() to determine the maximum separation cutoff for the tabulation.

Parameters:cp – atsim.potentials.config.ConfigParser instance representing parsed configuration file. Returns:RCutoffTuple (or object providing .cutoff and .nr properties)

extract_tabulation_args(self, cp, r_cutoff, potobjs, potential_form_registry, modifier_registry)

Extract and prepare arguments to be passed to Tabulation class constructor.

Returns a list of arguments suitable for passing to Tabulation class constructor. Typically these are: [potobjs, cutoff, nr]

Where:

• potobjs is a list of atsim.potentials.Potential instances.
• cutoff is a float giving the maximum separation for the tabulation.
• nr the number of rows to be used in the tabulation.

Parameters:

• cp – atsim.potentials.config.ConfigParser instance representing parsed configuration file.
• r_cutoff – Float giving the maximum separation for tabulation (as extracted from configuration).
• potobjs – List of atsim.potentials.Potential objects to be tabulated.
• potential_form_registry – atsim.potentials.config.Potential_Form_Registry object.
• modifier_registry – atsim.potentials.config.Modifier_Registry instance.

Returns:

List containing Tabulation class constructor arguments.

class atsim.potentials.config._tabulation_factories.DLPOLY_PairTabulationFactory(tabulation_target, tabulation_class)

Bases: atsim.potentials.config._tabulation_factories.PairTabulationFactory

PairTabulationFactory that performs extra checks required by DL_POLY TABLEs and raises ConfigException if errors are found

extract_cutoffs(self, cp)

Called by .create_tabulation() to determine the maximum separation cutoff for the tabulation.

Parameters:cp – atsim.potentials.config.ConfigParser instance representing parsed configuration file. Returns:RCutoffTuple (or object providing .cutoff and .nr properties)

class atsim.potentials.config._tabulation_factories.ADP_EAMTabulationFactory(tabulation_target, tabulation_class, eam_builder_class=EAM_Potential_Builder)

Bases: atsim.potentials.config._tabulation_factories.EAMTabulationFactory

EAMTabulationFactory which creates the additional dipole and quadrupole objects required by the ADP EAM extension

extract_dipoles(self, cp, potential_form_registry, modifier_registry)

extract_quadrupoles(self, cp, potential_form_registry, modifier_registry)

extract_tabulation_args(self, cp, r_cutoff, potobjs, potential_form_registry, modifier_registry)

Extract and prepare arguments to be passed to Tabulation class constructor.

Returns a list of arguments suitable for passing to Tabulation class constructor. Typically these are: [potobjs, cutoff, nr]

Where:

• potobjs is a list of atsim.potentials.Potential instances.
• cutoff is a float giving the maximum separation for the tabulation.
• nr the number of rows to be used in the tabulation.

Parameters:

• cp – atsim.potentials.config.ConfigParser instance representing parsed configuration file.
• r_cutoff – Float giving the maximum separation for tabulation (as extracted from configuration).
• potobjs – List of atsim.potentials.Potential objects to be tabulated.
• potential_form_registry – atsim.potentials.config.Potential_Form_Registry object.
• modifier_registry – atsim.potentials.config.Modifier_Registry instance.

Returns:

List containing Tabulation class constructor arguments.

atsim.potentials.config._tabulation_factories.TABULATION_FACTORIES