Struct SubshellBindingTable 

pub struct SubshellBindingTable { /* private fields */ }

Subshell binding energies for a set of elements, with provenance.

Invariants: non-blank provenance; at least one atom; atoms strictly increasing in Z (no duplicates). Coverage of a required range of Z is checked separately by SubshellBindingTable::require_coverage, because a table for a few elements is legitimate.

No table is committed to this repository: the redistribution terms of the candidate source (EADL, as distributed in EPICS2017) are an open question (docs/data-provenance.md). A user supplies a local copy and reads it with SubshellBindingTable::from_endf6_mf28_file.

Implementations

impl SubshellBindingTable

pub fn new( provenance: impl Into<String>, atoms: Vec<AtomBindings>, ) -> Result<Self, ElectronDataError>

Build a validated table; atoms in increasing Z.

pub fn provenance(&self) -> &str

Provenance string (to be copied into run metadata).

pub fn atoms(&self) -> &[AtomBindings]

All atoms, in increasing Z.

pub fn atom(&self, z: u8) -> Option<&AtomBindings>

The atom with this Z, if tabulated.

pub fn missing(&self, range: RangeInclusive<u8>) -> Vec<u8>

The Z in range that the table lacks.

pub fn require_coverage( &self, range: RangeInclusive<u8>, ) -> Result<(), ElectronDataError>

An error naming the missing elements unless every Z in range is tabulated.

pub fn from_toml_str(text: &str) -> Result<Self, ElectronDataError>

Parse and validate the TOML form:

provenance = "..."
[[atoms]]
z = 1
shells = [{ subshell = 1, binding_energy_ev = 13.6, occupancy = 1.0 }]

pub fn to_toml_string(&self) -> Result<String, ElectronDataError>

Serialize to the TOML form.

pub fn eadl2017() -> Self

The committed EADL2017 table, Z = 1..92 (EADL as distributed in EPICS2017; D. E. Cullen, IAEA-NDS-224 Rev. 1 (April 2018), issued by the IAEA Nuclear Data Section and the NNDC). The data and the credit notice are in eadl2017_binding.toml, embedded in the library; the provenance row is in docs/data-provenance.md.

Panics

Never in a correct build: the embedded file is validated by the test suite.

pub fn from_endf6_mf28_str( text: &str, provenance: &str, ) -> Result<Self, ElectronDataError>

Read subshell binding energies and occupancies from ENDF-6 File 28 (MF = 28, MT = 533, atomic relaxation data), the format in which EADL is distributed (ENDF-6 Formats Manual, CSEWG Document ENDF-102, BNL-203218-2018-INRE (2018), section 28.2).

For each material the section is a HEAD record [ZA, AWR, 0, 0, NSS, 0] followed by NSS LIST records [SUBI, 0, 0, 0, NW, NTR / EBI, ELN, 0, 0, 0, 0, (SUBJ, SUBK, ETR, FTR, 0, 0) x NTR] with NW = 6 (1 + NTR). Only SUBI (designator), EBI (binding energy, eV) and ELN (electrons in the neutral atom) are kept; the transition data are skipped. Lines of other files and sections are ignored. Materials with Z beyond the crate’s element table (92) are skipped; every other record must be well formed, or the whole read fails.

provenance is required (non-blank): name the file, its version and where it was retrieved, so the run metadata records it.

pub fn from_endf6_mf28_file( path: impl AsRef<Path>, provenance: &str, ) -> Result<Self, ElectronDataError>

SubshellBindingTable::from_endf6_mf28_str on a file.

Trait Implementations

impl Clone for SubshellBindingTable

fn clone(&self) -> SubshellBindingTable

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for SubshellBindingTable

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for SubshellBindingTable

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for SubshellBindingTable

fn eq(&self, other: &SubshellBindingTable) -> bool

Equality operator ==.

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=.

impl Serialize for SubshellBindingTable

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for SubshellBindingTable