4.8.6 - Generated Laue Spot - JdlGeneratedLaueSpot

John W. Campbell

4.8.6.1 Introduction

This class stores details of a predicted Laue spot as it is generated. During the internal generation stage it contains details of the individual reflections which are then gathered together for multiple harmonic reflections into details for each spot. With the details in this form (including the reciprocal lattice coordinates) it is passed to the output method called by the laue spot generation method predictLaueSpots(..) so that these details can then be used to calculate detector coordinates and output a spot list as desired. The class implements the interfaces Cloneable and Comparable so that spots may be copied and spot lists sorted on nodal indices.

Class, fields, constructors and methods:

Class Details
Accessible Fields
Constructors
Set Parameters
Get Parameters

4.8.6.2 Class Details

Package:: Jdl.JdlPX;
Class name:: JdlGeneratedLaueSpot
Class definition:: public class JdlGeneratedLaueSpot
Extends:: Object
Implements:: Cloneable
Comparable
Comparator<JdlGeneratedLaueSpot>
Actions:: none

4.8.6.3 Accessible Fields

The following accessible fields have been defined:

public short h: 'h' index.
public short k: 'k' index.
public short l: 'l' index.
public short nh: Nodal 'h' index.
public short nk: Nodal 'k' index.
public short nl: Nodal 'l' index.
public double x: Reciprocal lattice 'x' coordinate.When passed to the output method, this will be the lambda value for the minimum harmonic present for a multiple spot.
public double y: Reciprocal lattice 'y' coordinate. When passed to the output method, this will be the lambda value for the minimum harmonic present for a multiple spot.
public double z: Reciprocal lattice 'z' coordinate. When passed to the output method, this will be the lambda value for the minimum harmonic present for a multiple spot.
public double lambda: Lambda value. When passed to the output method, this will be the lambda value for the minimum harmonic present for a multiple spot.
public double dmin_thr2: (Dmin threshold)**2 value in Angstroms**2. When passed to the output method, this will be the value for the minimum harmonic present for a multiple spot.
public short mult: Multiplicity (1 for a single).
public short minharm: Minimum harmonic.
public short maxharm: Maximum harmonic.
public short incharm: Harmonic increment: Note that this may need to be reset by the output method as the value supplied will only be calculated using systematic absences based on the crystal lattice type.

4.8.6.4 Constructors

4.8.6.4.1 Introduction

Constructors are available to construct a JdlGeneratedLaueSpot object with default (mostly unset) values or given a set of the main values required from a prediction.

Constructors:

Empty Constructor
Double Parameters Constructor

4.8.6.4.2 Empty Constructor

This constructs a basically empty object.

Constructor Definition:: public JdlGeneratedLaueSpot()
Parameters List:: none

4.8.6.4.3 Double Parameters Constructor

This constructs a JdlGeneratedLaueSpot object with the items set apart from mult=0, minharm=0, maxharm=0, incharm=1.

Constructor Definition:

public JdlGeneratedLaueSpot(int h, int k, int l, int nh, int nk, int nl, double x, double y, double z, double lambda, double dmin_thr2)

Parameters List:

h: The 'h' index.
k: The 'k' index.
l: The 'l' index.
nh: Nodal 'h' index.
nk: Nodal 'k' index.
nl: Nodal 'l' index.
x: Reciprocal lattice 'x' coordinate.
y: Reciprocal lattice 'y' coordinate.
z: Reciprocal lattice 'z' coordinate.
lambda: Wavelength.
dmin_thr2: Dmin**2 value/threshold.

4.8.6.5 Set Parameters

4.8.6.5.1 Introduction

This section has methods to set specific parameters or groups of parameters.

Methods:

Set indices - setIndices
Set nodal indices - setNodalIndices
Set coordinates - setCoordinates
Set lambda - setLambda
Set dmin_thr2 - setDminThr2
Set multiplicity - setMultiplicity
Set harmonic flags - setHarmonicFlags

4.8.6.5.2 Set indices - setIndices

This method sets the values of the reflection indices given the three individual values.

Method Definition:

public void setIndices (int h, int k, int l)

Parameters List:

h: The 'h' index.
k: The 'k' index.
l: The 'l' index.

4.8.6.5.3 Set nodal indices - setNodalIndices

This method sets the values of the reflection nodal indices given the three individual values.

Method Definition:

public void setNodalIndices (int nh, int nk, int nl)

Parameters List:

nh: The nodal 'h' index.
nk: The nodal 'k' index.
nl: The nodal 'l' index.

4.8.6.5.4 Set coordinates - setCoordinates

This method sets the predicted reflection reciprocal lattice coordinates.

Method Definition:

public void setCoordinates (double x, double y, double z)

Parameters List:

x: reciprocal lattice 'x' coordinate.
y: reciprocal lattice 'y' coordinate.
z: reciprocal lattice 'z' coordinate.

4.8.6.5.5 Set lambda - setLambda

This method sets the wavelength value.

Method Definition:

public void setLambda (double lambda)

Parameters List:

lambda: The lambda value

4.8.6.5.6 Set dmin_thr2 - setDminThr2

This method sets the (dmin_thresholds)**2 value.

Method Definition:

public void setDminThr2 (double dmin_thr2)

Parameters List:

dmin_thr2: The (dmin_thresholds)**2 value.

4.8.6.5.7 Set multiplicity - setMultiplicity

This method sets the multiplicity.

Method Definition:

public void setMultiplicity (int mult)

Parameters List:

mult: The multiplicity.

4.8.6.5.8 Set harmonic flags - setHarmonicFlags

This method sets the harmonic flags.

Method Definition:

public void setHarmonicFlags(int minharm, int maxharm, int incharm)

Parameters List:

minharm: Minimum harmonic.
maxharm: Maximum harmonic.
incharm: Harmonic increment.

4.8.6.6 Get Parameters

4.8.6.6.1 Introduction

This section has methods to get the values of the stored parameters. The parameters are described in more detail, where appropriate, in the field definitions and in the descriptions of the methods which set the values.

Methods: