atsim.potentials.tools.potable¶
Front-end script for atsim.potentials. Allows potentials to be tabulated using simple .ini based configuration files
Package Contents¶
Classes¶
ConfigParser(fp, overrides=[], additional=[]) |
Performs initial stage (tokenizing) of generating a potential model |
FilteredConfigParser(config_parser, exclude=[], include=[]) |
Class that wraps around ConfigParser instances and |
Functions¶
main() |
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atsim.potentials.tools.potable.ConfigParserOverrideTuple¶
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class
atsim.potentials.tools.potable.ConfigParser(fp, overrides=[], additional=[])¶ Bases:
objectPerforms initial stage (tokenizing) of generating a potential model suitable for tabulation functions.
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pair¶ Returns the contents of the config file’s [Pair] section.
Returns: List of tuples of (SpeciesPair, potential_form_label, params) Where params = [p1, p2, …, pn] and p1 etc are the potential parameters
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potential_form¶ Return the contents of the config file’s [Potential-Form] section.
Returns: List of (PotentialFormSignature, formula_string) pairs.
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tabulation¶ Return the parsed contents of the config file’s [Tabulation] section.
This defines what type of model (pair, EAM) the config file contains and also how the model should be tabulated.
Returns: _Tabulation_Section object
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table_form¶ Returns parsed content of config file’s [Table-Form] section.
This allows pre-tabulated data to be used within atsim.potentials.
Returns: List of TableFormTuple instance tuples.
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eam_embed¶ Return the parsed contents of the configuration file’s [EAM-Embed] section.
Returns: List of (SPECIES, potential_form_label, params) Where params = [p1, p2, …, pn] and p1 etc are the embedding function parameters )
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eam_density¶ Return the parsed contents of the configuration file’s [EAM-Density] section.
Returns: List of (SPECIES, potential_form_label, params) Where params = [p1, p2, …, pn] and p1 etc are the density function parameters )
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eam_density_fs¶ Return the parsed contents of the configuration file’s [EAM-Density] section.
This assumes Finnis-Sinclair parsing rules. This means that SPECIES (below) is parsed as a EAMFSDensitySpeciesTuple with from_species and to_species attributes.
Returns: List of (SPECIES, potential_form_label, params) Where params = [p1, p2, …, pn] and p1 etc are the density function parameters )
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parsed_sections¶ Returns a list of relevant sections found inside configuration file.
Names are returned as the ConfigParser attribute names which could be used to access each parsed section. So [Pair] becomes pair and [EAM-Density] is eam_density.
Returns: List of attribute names representing parseable sections of the configuration file
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orphan_sections¶ Returns list of section keys, in current configuration file, that are not relevant to the ConfigParser class.property
Returns: List of section labels.
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raw_config_parser¶
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species¶ Return reference data for atomic species.
Data is returned as a dictionary relating each species label to a dictionary mapping property name to propety value.
Returns: Dictionary of dictionaries.
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parse_pair_like(self, section_name)¶ Parse a section as if it contains pair potentials.
Parameters: section_name – Name of section that should be parsed in the same way as the [Pair] section. Returns: List of tuples of (SpeciesPair, potential_form_label, params) Where params = [p1, p2, …, pn] and p1 etc are the potential parameters
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class
atsim.potentials.tools.potable.FilteredConfigParser(config_parser, exclude=[], include=[])¶ Bases:
wrapt.ObjectProxyClass that wraps around ConfigParser instances and filters out entries for particular, unwanted species
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pair¶
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eam_embed¶
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eam_density¶
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eam_density_fs¶
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