Class UnitCell

java.lang.Object

org.episteme.natural.chemistry.crystallography.UnitCell

public class UnitCell
extends Object

Unit cell and crystal system representation.

Since:

1.0

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static enum	UnitCell.CrystalSystem	The seven crystal systems.

Field Summary

Fields

Modifier and Type	Field	Description
static final Real	CU_K_ALPHA	Cu-Kα X-ray wavelength
static final UnitCell	DIAMOND
static final Real	MO_K_ALPHA	Mo-Kα X-ray wavelength
static final UnitCell	NACL
static final UnitCell	SILICON

Constructor Summary

Constructors

Constructor	Description
UnitCell(double a, double b, double c, double alpha, double beta, double gamma)
UnitCell(Real a, Real b, Real c, Real alpha, Real beta, Real gamma)

Method Summary

Modifier and Type	Method	Description
static Real	braggAngle(Real d, Real wavelength, int n)	Bragg's law: calculates diffraction angle. nλ = 2d·sin(θ)
static UnitCell	cubic(double a)
static UnitCell	cubic(Real a)	Creates a cubic unit cell.
Real	dSpacing(int h, int k, int l)	Calculates d-spacing for a given Miller index.
Real	getA()
Real	getAlpha()
Real	getB()
Real	getBeta()
Real	getC()
Real	getGamma()
UnitCell.CrystalSystem	getSystem()
static UnitCell	hexagonal(double a, double c)
static UnitCell	hexagonal(Real a, Real c)	Creates a hexagonal unit cell.
static UnitCell	orthorhombic(double a, double b, double c)
static UnitCell	orthorhombic(Real a, Real b, Real c)	Creates an orthorhombic unit cell.
static UnitCell	tetragonal(double a, double c)
static UnitCell	tetragonal(Real a, Real c)	Creates a tetragonal unit cell.
Real	volume()	Calculates unit cell volume.

Methods inherited from class Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Details

NACL

public static final UnitCell NACL

DIAMOND

public static final UnitCell DIAMOND

SILICON

public static final UnitCell SILICON

CU_K_ALPHA

public static final Real CU_K_ALPHA

Cu-Kα X-ray wavelength

MO_K_ALPHA

public static final Real MO_K_ALPHA

Mo-Kα X-ray wavelength

Constructor Details

UnitCell

public UnitCell(Real a,
 Real b,
 Real c,
 Real alpha,
 Real beta,
 Real gamma)

UnitCell

public UnitCell(double a,
 double b,
 double c,
 double alpha,
 double beta,
 double gamma)

Method Details

cubic

public static UnitCell cubic(Real a)

Creates a cubic unit cell.

cubic

public static UnitCell cubic(double a)

tetragonal

public static UnitCell tetragonal(Real a,
 Real c)

Creates a tetragonal unit cell.

tetragonal

public static UnitCell tetragonal(double a,
 double c)

orthorhombic

public static UnitCell orthorhombic(Real a,
 Real b,
 Real c)

Creates an orthorhombic unit cell.

orthorhombic

public static UnitCell orthorhombic(double a,
 double b,
 double c)

hexagonal

public static UnitCell hexagonal(Real a,
 Real c)

Creates a hexagonal unit cell.

hexagonal

public static UnitCell hexagonal(double a,
 double c)

volume

public Real volume()

Calculates unit cell volume. V = abc * sqrt(1 - cos²α - cos²β - cos²γ + 2cosα·cosβ·cosγ)

dSpacing

public Real dSpacing(int h,
 int k,
 int l)

Calculates d-spacing for a given Miller index.

braggAngle

public static Real braggAngle(Real d,
 Real wavelength,
 int n)

Bragg's law: calculates diffraction angle. nλ = 2d·sin(θ)

getA

public Real getA()

getB

public Real getB()

getC

public Real getC()

getAlpha

public Real getAlpha()

getBeta

public Real getBeta()

getGamma

public Real getGamma()

getSystem

public UnitCell.CrystalSystem getSystem()