John W. Campbell

Class, fields, constructor and methods:

Class DetailsAccessible Fields

Constructor

Refinement Method

Listing Methods

- Package:
- Jdl.JdlPX;
- Class name:
- JdlSettingSolution
- Class definition:
- public class JdlSettingSolution
- Extends:
- Object
- Implements:
- Cloneable

- Actions:
- none

- public int nvect
- Number of vectors used from 3DFT search (For a good solution should be 3 but may be 2 as an orientation can be determined from just a pair of cell vectors).
- public boolean[] found_vec
- Flags indicating which vectors were used from the 3DFT search.
- public JdlVec[] peak_vectors
- Array of peak positions for the three cell vectors.
- public int[] peak_heights
- Array of peak heights for the three cell vectors. For a vector not found in the original search the peak height calculated may be less than the used peak threshold value (or even negative).
- public JdlCell cell_from_peaks
- Cell vectors from peak positions if nvect=3 (otherwise may be null or have zero values)
- public int num_checked_vec
- Number of cell related vectors for which peak heights were checked; i.e. number of main cell vectors (100, 010, 001) and related cell vectors (011, 101, 110, and 111) (+ a centering vector if appropriate).
- public boolean[] checked_vec_found
- Array of 'peak found' flags for the 'num_checked_vec' checked cell related vectors; true = found (above threshold), false = not found (not above threshold)
- public int[] checked_vec_heights
- Array of peak heights for the ncheck checked cell related vectors.
- public double[] phi_initial
- Missetting angles (phi_x, phi_y, phi_z) from initial solution.
- public boolean vecref
- Missetting angles refined against peak vectors flag = true yes, = false no.
- public double vecref_fmin_before
- Missetting angles refinement - fmin before refinement (-1.0 if not set)
- public double vecref_fmin_after
- Missetting angles refinement - fmin after refinement (-1.0 if not set)
- public double[] phi_vecref
- Missetting angles (phi_x, phi_y, phi_z) refined against vector peak positions (initially set to phi_initial values).

Constructor:

Constructor*Constructor Definition:*- public JdlSettingSolution(int nvect, boolean[] found, JdlVec[] peak_vec, int[] peak_height, JdlCell cell, int nchk, boolean[] chk_found, int[] chk_height, Jdl3x3 umatr, double[] phis)
*Parameters List:*- nvect
- Number of vectors used from 3DFT search (2 or 3)
- found
- Array of 3 flags indicating which two or three vectors were found from the 3D search (true=found, false = not found)
- peak_vec
- The three cell vector peak positions.
- peak_height
- The three cell vector peak heights.
- cell
- A JdlCell object containing the six cell vectors found from the peak positions in Angstroms and degrees - must be given if nvect=3 but may be zero valued or null otherwise.
- nchk
- Number of cell related vectors for which peak heights were checked.
- chk_found
- Array of checked vectors found flags.
- chk_height
- Array of checked vector heights.
- umatr
- The 'U' matrix.
- phis
- Array with the initial missetting angles calculated for the solution.

Method:

Initial Refinement - refineMissettingAgainstVectors*Method Definition:*- public void refineMissettingAgainstVectors(JdlCell cell, double alam)
*Parameters List:*- cell
- The real cell.
- alam
- The wavelength in Angstroms.

Methods:

List Contents - listContentsList Contents - listContents

*Method Definition:*- public void listContents(int level)
*Parameters List:*- level
- Listing level (1-3)

*Method Definition:*- public void listContents(String str, int level)
*Parameters List:*- str
- A string to identify the solution
- level
- Listing level (1-3)

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