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MaXrd

Guides

  • MaXrd – Mathematica X-ray diffraction package

Tech Notes

  • Applying crystal data
  • Basic computations
  • Computations on reflections
  • Formulas in crystallography
  • Importing crystal data
  • Quick guide to conditions
  • References
  • Symmetry calculations
  • The association structure of crystallographic data
  • Using the rotation options

Symbols

  • AttenuationCoefficient
  • BraggAngle
  • ConstructDomains
  • CrystalDensity
  • CrystalFormulaUnits
  • CrystalPlot
  • DarwinWidth
  • DistortStructure
  • DomainPlot
  • EmbedStructure
  • ExpandCrystal
  • ExportCrystalData
  • ExtinctionLength
  • FindPixelClusters
  • GetAtomCoordinates
  • GetAtomicScatteringFactors
  • GetCrystalMetric
  • GetElements
  • GetLatticeParameters
  • GetLaueClass
  • GetScatteringCrossSections
  • GetSymmetryData
  • GetSymmetryOperations
  • ImportCrystalData
  • InputCheck
  • InterplanarSpacing
  • MergeDomains
  • MergeSymmetryEquivalentReflections
  • MillerNotationToList
  • MillerNotationToString
  • ReciprocalImageCheck
  • ReciprocalSpaceSimulation
  • ReflectionList
  • RelatedFunctionsGraph
  • ResetCrystalData
  • ResizeStructure
  • SimulateDiffractionPattern
  • StructureFactor
  • StructureFactorTable
  • SymmetryEquivalentPositions
  • SymmetryEquivalentReflections
  • SymmetryEquivalentReflectionsQ
  • SynthesiseStructure
  • SystematicAbsentQ
  • ToStandardSetting
  • TransformAtomicDisplacementParameters
  • UnitCellTransformation
  • $CrystalData
  • $GroupSymbolRedirect
  • $LaueClasses
  • $MaXrdPath
  • $MaXrdVersion
  • $PeriodicTable
  • $PointGroups
  • $SpaceGroups
  • $TransformationMatrices
StianRamsnes`MaXrd`
InputCheck
​
InputCheck
[snippet,input]
runs a global code
snippet
on zero or more
input
parameters.
​
​
InputCheck
[input,
label
1
,…,
label
n
]
checks reflection or coordinate
input
according to each
label
i
.
​
Details and Options

Examples  
(9)
Scope  
(9)
Checking tuples  
(3)
Basic checks of the dimensions of input:
In[1]:=
InputCheck
[{1,2,3,4}]
InputCheck
::InvalidTuple
:Reflections (and coordinates) must be on a {​h​, k​, l​} (or {​x​, y​, z​}​) form
Out[1]=
$Aborted
In[2]:=
InputCheck
[{1,{2},3}]
InputCheck
::InvalidTuple
:Reflections (and coordinates) must be on a {​h​, k​, l​} (or {​x​, y​, z​}​) form
Out[2]=
$Aborted
In[3]:=
InputCheck
[{{1,2,3},{4,5},{6,7,8}}]
InputCheck
::InvalidTuple
:Reflections (and coordinates) must be on a {​h​, k​, l​} (or {​x​, y​, z​}​) form
Out[3]=
$Aborted
​
In[1]:=
InputCheck
[{{1,2,3},{4,5,6}},"1hkl"]
InputCheck
::SingleTupleExpected
:Only one reflection expected.
Out[1]=
$Aborted
In[2]:=
InputCheck
[{{1,2,3},{4,5,6.0}},"Integer"]
InputCheck
::IntegerExpected
:One or more indices are not integers.
Out[2]=
$Aborted
In[3]:=
InputCheck
[{{1,2/3,3},{1.2,3.4,5.6}},"StringSymbol"]
InputCheck
::InvalidInputType
:Head of indices must be either Integer, String or Symbol.
Out[3]=
$Aborted
​
In[1]:=
InputCheck
[{1,2,3}]
In[2]:=
InputCheck
[{1,2,3},"WrapSingle"]
Out[2]=
{{1,2,3}}
In[3]:=
InputCheck
[{{1,2,3},{4,5,6}},"WrapSingle"]
Out[3]=
{{1,2,3},{4,5,6}}
Snippet examples  
(6)

SeeAlso
GetAtomicScatteringFactors
 
▪
AttenuationCoefficient
 
▪
BraggAngle
 
▪
CrystalDensity
 
▪
GetCrystalMetric
 
▪
DarwinWidth
 
▪
ExtinctionLength
 
▪
InterplanarSpacing
 
▪
GetLatticeParameters
 
▪
SymmetryEquivalentReflections
 
▪
MergeSymmetryEquivalentReflections
 
▪
$GroupSymbolRedirect
 
▪
$CrystalData
TechNotes
▪
Using the rotation options
RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
""

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