Common Types¶

For the sake of code reuse and reduction of complexity, most of the elements and element attributes of schema are defined as separate types.

Simple Types¶

Simple types are used mostly within attributes. For example, all reference types, defining ID/IDREF pairs value restriction, are defined as simple types. Here, only types that are used in multiple places of schema are indicated. Types, specific to branches: species(atoms, molecules),processes (radiative,collisions) are described in respective sections of this manual.

AngularMomentumProjectionType¶

Restriction of double type. Allowed values: integer or half-integer. Examples: -11.5, 2, +2.0, -0.5.

AngularMomentumType¶

Restriction of double type. Allowed values: non-negative integer or half-integer. Examples: 11.5, 2, 2.0, 0.5.

DataDescriptionType¶

Descriptor for the type of a collisonal parameter, can take one of the following values:

crossSection

collisionStrength

rateCoefficient

probability

effectiveCollisionStrength

sputteringYield

sputteredEnergyCoefficient

particleReflectionCoefficient

energyReflectionCoefficient

meanPenetrationDepth

DoubleListType¶

A list of values of type double

ElementSymbolType¶

Symbol for a chemical element. Allowed values are atom symbols from the [IUPAC] atomic elements list, from H for Hydrogen to Cn for Copernicium

EnvironmentIDType¶

Identifier for Environments. May contain any symbols except spaces, first symbol must be E.

EnvironmentRefType¶

Reference for EnvironmentIDType

FunctionIDType¶

Identifier for Functions. May contain any symbols except spaces, first symbol must be F.

FunctionRefType¶

Reference for FunctionIDType

MethodIDType¶

Identifier for methods of data production. May contain any symbols except spaces, first symbol must be M.

MethodRefType¶

Reference for MethodIDType

MixingClassType¶

Indicates the nature of the mixing coefficients in the expansion of a wave function in a specific basis. Allowed values:

squared

signed

NormalModeIDType¶

Identifier for vibrational normal modes for complex molecules.. May contain any symbols except spaces, first symbol must be V.

NormalModeRefType¶

Reference for NormalModeIDType

OrbitalAngularMomentumSymbolType¶

symbol for OrbitalAngularMomentumType, any lowercase letter is a valid value.

ParityType¶

Allowed values:

even

odd

undefined

PrincipalQuantumNumberType¶

Allowed values: positive integer.

ReferenceFrameType¶

Descriptor for the frame of reference:

CenterOfMass

LaboratoryFrame

TargetFrame

SourceIDType¶

Identifier for Sources of data. May contain any symbols except spaces, first symbol must be B.

SpeciesIDType¶

Identifier for species. Used in Atoms and Molecules. May contain any symbols except spaces, first symbol must be X. If database keeps different species kinds in different tables, it may make sense to add some additional prefixes to assure process identifier uniqueness, like XA for atoms, XM for molecules, etc.

SpeciesRefType¶

Reference for SpeciesIDType

StateIDType¶

Identifier for a specific state. Used in all species. May contain any symbols except spaces, first symbol must be S.

ProcessIDType¶

Identifier for a specific process. Used in all processes for the mandatory id attribute. May contain any symbols except spaces, first symbol must be P. If database keeps different process kinds in different tables, it may make sense to add some additional prefixes to assure process identifier uniqueness.

StateRefType¶

Reference for StateIDType

StringListType¶

Space-separated list of arbitrary strings.

UnitsType¶

Defines a list of allowed units within XSAMS document. This list is updated and extended as necessary on data producers request. [UnitsML] approach may be adopted in later versions of schema.

The positive powers are indicated by digits, the negative powers follow the backslash symbol /. For unitless (dimensionless) parameters, use unitless.

So far, this list contains the following values. If any additional values are required, contact responsibles for schema.

undef

eV/amu

keV/amu

MeV/amu

eV

keV

MeV

au

1/cm

J

Ry

unitless

kJ/mol

kcal/mol

K

Hz

kHz

MHz

m

cm

A

nm

deg

rad

srad

s

m3/s

cm3/s

cm6/s

m2

cm2

b

Mb

1/s

C.m

J/T

C.m2

m/s

cm/s

C

electron

g

amu

kg

1/m2/s

1/cm2/s

J/m2/s

J/cm2/s

1/m2

1/cm2

1/m3

1/cm3

J/m2

J/cm2

W/m2

W/cm2

W

atm

km/mol

1/cm2/atm

1/cm/atm

cm5

Torr

Complex Types¶

PrimaryType¶

This is the fundamental elementary type used to built other types as extensions. It may contain:

optional methodRef attribute of type MethodRefType,

list of SourceRef elements, containing source identifiers,

optional Comments element for arbitrary comments.

ChemicalElementType¶

The mandatory element NuclearCharge must be a positive integer. The optional element ElementSymbol must begin with an upper-case letter which may be followed by a lower-case letter. Examples: P, T, Au.

DataType¶

Extension of the PrimaryType which is used for description of numerical data, including units and accuracy. Contains

mandatory Value element of type ValueType

optional Evaluation elements, defined by the EvaluationType

optional Accuracy elements, defined by AccuracyType.

DataFuncType¶

Defined in the similar way as DataType, DataFuncType has additionally

mandatory name attribute,

choice between a DataType elements and a list of FitParameters elements, defined by FitParametersType, each containing sufficient set of parameters needed to calculate the value using some Function.

It is used in Broadening and Shifting sections of [XSAMS] to define lineshape parameters.

AccuracyType¶

AccuracyType is an extension of xs:double type, adding optional attributes:

type attribute that may take values

arbitrary

estimated

systematic

statistical

confidenceInterval of type xs:double, with valid ranges from 0 to 1, indicating confidence interval for the statistical error. Ususal values would be like 0.95 or 0.99.

relative of type xs:boolean, indicating whether this accuracy value is absolute(false) or relative(true). By default, accuracy should be treated as absolute.

EvaluationType¶

EvaluationType is an extension of the PrimaryType, intended to describe the data quality assessment and recommendation. Following attributes and elements are defined:

optional boolean recommended attribute, true if the corresponding value is evaluated and recommended

optional string Quality element, intended to contain a string specific to evaluation commitee, describing the data quality.

FitParametersType¶

FitParametersType defines a full set of data required to calculate some quantity using the predefined function. For a function definition, see Functions branch of XSAMS. Following attributes and elements are defined:

functionRef attribute, of type FunctionRefType, defining the reference to a function used,

list of FitArgument elements, of type ArgumentType, defining validity limits of arguments in particular fit,

list of FitParameter elements, of type NamedDataType, giving the function parameters values, possibly with source references. The NamedDataType is an extension of DataType with a mandatory name string attribute.

LifeTimeType¶

Extension of the DataType that defines the additional attribute decay with possible values:

total,

totalRadiative,

totalNonRadiative.

The type is used both in atomic and molecular states to define state lifetime.

SpeciesStateRefType¶

This type allows to define the SpeciesRef (SpeciesRefType) or StateRef (StateRefType) child elements (or both). At least one should be specified, but it is always kind to explicitly provide SpeciesRef.

ValueType¶

The data must be of type xs:double with the mandatory units attribute of type UnitsType

Data structures¶

In this section generic data structures that are used in multiple places in schema are described.

DataSeriesType¶

DataSeriesType allows description of data as a list of values or a linear sequence, including errors.

Extends PrimaryType to allow source references, adds following attributes and elements:

optional string attribute parameter that may contain the function parameter name;

optional attribute units of UnitsType to define the data units;

optional string Description element that may contain a verbose description of data stored in the column;

mandatory choice of

DataList element of DataListType to represent a space-separated list of double values.

LinearSequence element of LinearSequenceType. Should be used if data is a linear sequence. Example would be to represent frequency/wavelength points for spectrum data.

DataFile string element that should contain a file name, containing space-separated or newline-separated set of data.

For now, this element should contain a fully qualified URL of the data file. In a future xsams-bundle format this element will contain names of bundled text files.

optional Accuracy elements, defined by the DataSeriesAccuracyType, similar to one in DataType

DataSeriesAccuracyType¶

To represent data points errors, optional Accuracy element is introduced. It extends PrimaryType by adding following attributes, similar to introduced in AccuracyType :

string type attribute which may be arbitrary, estimated, statistical, systematic

boolean relative attribute

one of the following optional elements may be used to describe error values:

ErrorList element of DataListType,

ErrorValue in case all points have the same error value

ErrorFile which has the same meaning as DataFile element

All missing or unknown error values in the ErrorList and ErrorFile should be reported as -1.

DataListType¶

Defines a space-separated list of double precision floating-point numbers, with the optional count attribute to indicate the number of elements in a list

LinearSequenceType¶

Allows to describe a linear sequence of data, in form of: a_0, a_0+a_1, a_0+2a_1, ..., a_0 + (n-1)\cdot a_1

Defines three mandatory attributes: initial, increment and count.

SimpleDataTableType¶

SimpleDataTableType is the universal table type used as a base type for absorption cross-sections and for all kinds of tabular data within collisions.

SimpleDataTableType has following attributes and elements defined:

optional string Description to hold the table name;

mandatory X element of DataSeriesType that can be repeated multiple times to allow description of multi-dimensional data, as for example y=f(x_1, x_2, x_3).

mandatory Y element of DataSeriesType intended to contain data points.

It is possible to mix DataList, DataFile and LinearSequence elements within a single table. In any case each numerical list from any X or Y element must have the same number of values.

This is necessary to transfer the numerical data in a consistant way. This way, the n’th value of the DataList element of the Y element has as argument values the n’th value of the DataList element from each X elements. It is important to note that no missing values are possible within the DataList element, as each Y value has always a defined set of X values.

The only exception to this rule is a LinearSequence element that may contain less elements. In this case when the last element is reached, value should be reset to initial and begin to increment again.

The following table:

Differential cross-sections in 10^{-16} cm^2

x1(eV)|x2(deg) 0 20 40

.1 .2 .3

.4 .5 .6

.7 .9

produces as output:
<X units='deg'>
        <Datalist>0 20 40 0 20 40 0 40</Datalist>
</X>
<X units='eV'>
        <Datalist>1. 1. 1. 2. 2. 2. 3. 3.</Datalist>
</X>
<Y units='cm2'>
        <Datalist>.1e-16 .2e-16 .3e-16 .4e-16 .5e-16 .6e-16 .7e-16 .9e-16</Datalist>
</Y>

VectorsType¶

Defines a collection of vectors in 3D space, specifying source reference, dimensions units and vector reference frame.

Both VectorsType and Vector are extending PrimaryType.

VectorsType defines units attribute of type UnitsType and a collection of Vector elements.

Vector has following attributes:

string ref that is context-specific and defines the reference element to which the vector applies,

three xs:double coordinate attributes: x3, y3, z3, with units defined in the Vectors container.

MatrixType¶

A nrows x ncols matrix. Being an extension of the PrimaryType, MatrixType defines following elements and attributes:

mandatory RowRefs element that contains whitespace separated list of row names,

mandatory ColRefs element that contains the same list for columns.

mandatory Matrix element that contains a whitespace separated list of values, either real or complex

mandatory integer attribute nrows defining the number of rows,

mandatory integer attribute ncols defining the number of columns,

mandatory attribute form that identifies the type of matrix. It can be

arbitrary

symmetric

asymmetric

diagonal

antidiagonal

mandatory attribute values that describes the type of Matrix element contents and may be one of

binary

integer

real

imaginary

complex

For an arbitrary matrix, Matrix element has nrows*ncols entries. First you output elements of the first row, starting from the leftmost column.

c1 c2 c3

r1 0 1 2

r2 3 4 5

r3 6 7 8
<MatrixData units="arbitrary" nrows="3" ncols="3" form="arbitrary" values="integer">
        <RowRefs>r1 r2 r3</RowRefs>
        <ColRefs>c1 c2 c3</ColRefs>
        <Matrix>
                0 1 2 3 4 5 6 7 8
        </Matrix>
</MatrixData>
For diagonal and antidiagonal matrix there are nrows=ncols entries, counting from left to right

c1 c2 c3

r1 1 0 0

r2 0 2 0

r3 0 0 3
<MatrixData units="arbitrary" nrows="3" ncols="3" form="diagonal" values="integer">
        <RowRefs>r1 r2 r3</RowRefs>
        <ColRefs>c1 c2 c3</ColRefs>
        <Matrix>
                1 2 3
        </Matrix>
</MatrixData>
c1 c2 c3

r1 0 0 3

r2 0 2 0

r3 1 0 0
<MatrixData units="arbitrary" nrows="3" ncols="3" form="antidiagonal" values="integer">
        <RowRefs>r1 r2 r3</RowRefs>
        <ColRefs>c1 c2 c3</ColRefs>
        <Matrix>
                1 2 3
        </Matrix>
</MatrixData>
For a symmetric matrix there are nrows(nrows+1)/2 entries.

c1 c2 c3

r1 1 2 3

r2 2 4 5

r3 3 5 6
<MatrixData units="arbitrary" nrows="3" ncols="3" form="symmetric" values="integer">
        <RowRefs>r1 r2 r3</RowRefs>
        <ColRefs>c1 c2 c3</ColRefs>
        <Matrix>
                1 2 3 4 5 6
        </Matrix>
</MatrixData>

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Common Types¶

Simple Types¶

AngularMomentumProjectionType¶

AngularMomentumType¶

DataDescriptionType¶

DoubleListType¶

ElementSymbolType¶

EnvironmentIDType¶

EnvironmentRefType¶

FunctionIDType¶

FunctionRefType¶

MethodIDType¶

MethodRefType¶

MixingClassType¶

NormalModeIDType¶

NormalModeRefType¶

OrbitalAngularMomentumSymbolType¶

ParityType¶

PrincipalQuantumNumberType¶

ReferenceFrameType¶

SourceIDType¶

SpeciesIDType¶

SpeciesRefType¶

StateIDType¶

ProcessIDType¶

StateRefType¶

StringListType¶

UnitsType¶

Complex Types¶

PrimaryType¶

ChemicalElementType¶

DataType¶

DataFuncType¶

AccuracyType¶

EvaluationType¶

FitParametersType¶

LifeTimeType¶

SpeciesStateRefType¶

ValueType¶

Data structures¶

DataSeriesType¶

DataSeriesAccuracyType¶

DataListType¶

LinearSequenceType¶

SimpleDataTableType¶

VectorsType¶

MatrixType¶

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