Ticket #455 (closed: fixed)

Opened 12 years ago

Last modified 5 years ago

Implement Sample UBMatrix and allow n dimensional Q conversion

Reported by: Nick Draper Owned by: Andrei Savici
Priority: critical Milestone: Iteration 29
Component: Mantid Keywords:
Cc: Blocked By:
Blocking: Tester: Peter Peterson

Description

requires #451

We will need to talk to Pascal/Laurent/Toby about this one.

Change History

comment:1 Changed 11 years ago by Nick Draper

  • Milestone changed from Iteration 16 to Iteration 17

Batch move of tickets to Iteration 17

comment:2 Changed 11 years ago by Nick Draper

  • Milestone changed from Iteration 17 to Iteration 18

Moved as part of iteration end

comment:3 Changed 11 years ago by Nick Draper

  • Milestone changed from Iteration 18 to Iteration 19

Moved as part of iteration 18 end

comment:4 Changed 11 years ago by Nick Draper

  • Milestone changed from Iteration 19 to Iteration 20

Moved as part of the end of Iteration 19

comment:5 Changed 11 years ago by Nick Draper

  • Status changed from new to assigned
  • Owner set to Nick Draper
  • Milestone changed from Iteration 22 to Unassigned

comment:6 Changed 10 years ago by Janik Zikovsky

  • Priority changed from major to critical
  • Component set to Mantid
  • Milestone changed from Unassigned to Iteration 26

This is becoming important in order to go to the MDWorkspace in the VATES project

comment:7 Changed 10 years ago by Nick Draper

  • Milestone changed from Iteration 26 to Iteration 27

Bulk move of tickets to iteration 27, if your ticket is essential for Iteration 26 then move it back.

comment:8 Changed 10 years ago by Andrei Savici

  • Owner changed from Nick Draper to Andrei Savici

comment:9 Changed 10 years ago by Andrei Savici

  • Status changed from assigned to accepted

comment:10 Changed 10 years ago by Andrei Savici

(In [9420]) added documentation for UB matrix in tex/pdf format. refs#455

comment:11 Changed 10 years ago by Andrei Savici

  • Milestone changed from Iteration 27 to Iteration 28

For implementation, need to solve ticket #829 and have an efficient way to work with multidimensional workspaces. Will change the milestone to iteration 28

comment:12 Changed 9 years ago by Andrei Savici

(In [10873]) Goniometer class. Needed for UB matrix. Refs#455

comment:13 Changed 9 years ago by Andrei Savici

(In [10916]) Implementation of the Goniometer class, needed for UB matrix. Refs#455

comment:14 Changed 9 years ago by Andrei Savici

(In [10923]) UnitCell documentation fix. Added flag to Matrix constructor to create identity matrix. Refs#455

comment:15 Changed 9 years ago by Andrei Savici

(In [10929]) OrientedLattice class implements UB matrix. Refs#455

comment:16 Changed 9 years ago by Nick Draper

  • Milestone changed from Iteration 28 to Iteration 29

Bulk move of tickets at the end of iteration 28

comment:17 Changed 9 years ago by Andrei Savici

(In [11246]) Test for OrientedLattice. Refs.#455

comment:18 Changed 9 years ago by Andrei Savici

(In [11247]) Commented out tests untill I understand what is happening in Windows builds. Refs #455

comment:19 Changed 9 years ago by Andrei Savici

(In [11248]) Try again. Refs #455

comment:20 Changed 9 years ago by Andrei Savici

(In [11309]) Helper function to import numpy array. Refs #455

comment:21 Changed 9 years ago by Andrei Savici

(In [12496]) Python bindings: numpy array to Matrix<double>. Expose UnitCell::recalculateFromGstar. Refs#455

comment:22 Changed 9 years ago by Andrei Savici

(In [12497]) Fix for numpy. Refs#455

comment:23 Changed 9 years ago by Andrei Savici

(In [12520]) OrientedLattice exposed to python. Check if U is proper rotation. Partial fix for LoadIsawUB. Refs #455

comment:24 Changed 9 years ago by Andrei Savici

  • Status changed from accepted to verify
  • Resolution set to fixed

Note: Oriented lattice constructors exposed in python do nou contain the U matrix. Use constructors without U, then use setU function. Here is what you can play with (test):

from numpy import *
ub=array([[0,0,2],[0,2,0],[2,0,0]])
o=OrientedLattice(6.,6.,6.)
print o.a()
print o.getU()
o.setUB(ub)
print o.a()
print o.getU()

comment:25 Changed 9 years ago by Martyn Gigg

(In [12568]) Refs #455. We currently don't have a debug build of numpy on Windows as it difficult to build and we don't have the dependencies. Removing numpy import_array code that is already in another place, MantidVecHelper::initializeDependencies and moving the boost::python::numeric::array call to join it so that Mantid works in debug on Windows.

comment:26 Changed 9 years ago by Mathieu Doucet

(In [12584]) Clearing warning Re #455

comment:27 Changed 9 years ago by Janik Zikovsky

(In [12618]) Refs #455, Fixes #3195: ISAW peaks file's HKL's are flipped so as to be consistent with internal Mantid representation of Q = ki-kf. Fixed the LoadIsawUB so that the U matrix is a pure rotation (no -1 factor).

comment:28 Changed 9 years ago by Peter Peterson

  • Status changed from verify to verifying
  • Tester set to Peter Peterson

comment:29 Changed 9 years ago by Peter Peterson

  • Status changed from verifying to closed

I can do the example script supplied and predict peaks from a loaded ub matrix.

comment:30 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue 1303

Note: See TracTickets for help on using tickets.