MAXRD SYMBOL

InputCheck

InputCheck[snippet,input]
runs a global code snippet on zero or more input parameters.

InputCheck[input,label1,…,labeln]
checks reflection or coordinate input according to each labeli.

DetailsDetails

  • This function is used to check input for other functions, and will throw error messages and abort the operations when necessary.
  • The following snippets are available:
  • "CrystalEntityQ"returns error if input is not a crystal entity
    "CrystalQ"check if input exists in $CrystalData
    "FilterSpecialLabels"filters chemical elements and "Void" through input
    "GenerateTargetPositions"generates general lattice coordinates for a given structure size
    "GetCentringVectors"returns the centring vectors for centring type "P", "F", "I", "R", "A", "B", "C" or "H"
    "GetCrystalFamilyMetric"returns metric for dummy cell of the given crystal family
    "GetCrystalFormulaUnits"returns the value if stored with input; queries user if not
    "GetCrystalSpaceGroup"returns the space group of input (validity is checked)
    "GetCrystalWavelength"extracts the wavelength of crystal; returns error if not available
    "GetEnergyWavelength"returns the input converted to ångströms
    "GetPointSpaceGroupCrystal"returns the input if point- or space gorup, or returns the space group of input
    "GetReciprocalImageOrientation"obtain reciprocal layer specification (for simulations)
    "HandleSpecialLabels"filters and builds entities of chemical elements and "Void"
    "InterpretElement"returns the chemical element (or ion) as interpreted from input
    "InterpretSpaceGroup"interprets and returns space group symbol of input
    "PadDomain"returns an internally padded version of a domain
    "PointGroupQ"checks whether input is a point group
    "PointSpaceGroupQ"checks wheter input is a point group or a space group
    "Polarisation"returns the polarisation factor based in inputted type label and scattering angle
    "ProcessWavelength"combines "GetCrystalWavelength" and "GetEnergyWavelength"
    "RotationTransformation"returns a transformation function (for crystal blocks)
    "ShallowDisplayCrystal"returns a short summary formatted description of a crystal
    "Update$CrystalDataAutoCompletion"updates the auto completion list of available crystals
    "Update$CrystalDataFile"adds new data to $CrystalData and updates the data file
  • When working with a reflection or coordinate tuples, the following labels are recognised by the function.
  • "1hkl"checks if only one reflection is contained in input
    "1xyz"checks if only one coordinate is contained in input
    "Integer"checks whether all indices are integers
    "Mutliple"checks if at least two entries are contained in input
    "StringSymbol"checks if the heads of the indices are either Integer, String or Symbol
    "WrapSingle"returns single reflections {h,k,l} as {{h,k,l}}
  • Dimensions of input will always be checked if the head is List.
  • When using the "EnergyWavelength" label, inputted numbers that are 5 or smaller will be interpreted as having ångström as unit; numbers up to 250 are considered to be in kiloelectronvolts; larger numbers are considered to be in electronvolts.
  • The "RotationTransformation" module supports four types of anchor references. Here are descriptions of where the rotation anchors are placed:
  • "Host"origin of the host structure
    "Domain"origin of each domain's cell that is closest to the host's origin
    "DomainCentroid"centroid of each domain
    "Unit"origin of each unit

ExamplesExamplesopen allclose all

Scope  (9)Scope  (9)

Checking tuples  (3)Checking tuples  (3)

Basic checks of the dimensions of input:

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Snippet examples  (6)Snippet examples  (6)

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The last parameter specifies whether it is intended for direct space (DIFFUSE) or reciprocal space (DISCUS) reference.

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Mathematica code  (1)Mathematica code  (1)

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