Ticket #9466 (closed: fixed)

Opened 6 years ago

Last modified 5 years ago

Non-integer number of atoms in materials

Reported by: Peter Peterson Owned by: Peter Peterson
Priority: major Milestone: Release 3.2
Component: Framework Keywords:
Cc: lynchve@… Blocked By:
Blocking: Tester: Michael Reuter

Description

For PDF measurements, the materials often don't have integer number of atoms for the chemical formulas. This will be considered a success when "Y-Ba2-Cu3-O6.56" works in SetSampleMaterial.

Change History

comment:1 Changed 6 years ago by Peter Peterson

  • Status changed from new to assigned

comment:2 Changed 6 years ago by Pete Peterson

  • Status changed from assigned to inprogress

Re #9466. Changing number of atoms to a float.

Changeset: 0482d2ddd716fd9f5a5ec1c2e45ce95742a5d71a

comment:3 Changed 6 years ago by Pete Peterson

Re #9466. Changed Atom to forward declare.

Changeset: 55dc2c2f6792fd2501ed52261d7ae63bb195e8b2

comment:4 Changed 6 years ago by Martyn Gigg

There are some msbuild compiler warnings on develop: ​http://builds.mantidproject.org/job/develop_clean/label=win7-build/71/warnings30Result/

comment:5 Changed 6 years ago by Pete Peterson

Re #9466. Quieting windoze compiler warning.

Changeset: 47e3fa1e443635e814e6fb7aaeb549d4df6f4d69

comment:6 Changed 6 years ago by Peter Peterson

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

This is in ​feature/9466_float_atoms.

The unit test does all of the real testing, but use SetSampleMaterial with a bunch of different compositions and see what you get.

comment:7 Changed 6 years ago by Michael Reuter

  • Status changed from verify to verifying
  • Tester set to Michael Reuter

comment:8 Changed 6 years ago by Michael Reuter

  • Status changed from verifying to reopened
  • Resolution fixed deleted

Looks like the Li7 test is never checked.

comment:9 Changed 6 years ago by Pete Peterson

  • Status changed from reopened to inprogress

Re #9466. Adding checks on the Li7 test.

Changeset: b87ca99fba114c44d617fe5ae89c284575a3e79a

comment:10 Changed 6 years ago by Peter Peterson

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

The tests are now in.

comment:11 Changed 6 years ago by Michael Reuter

  • Status changed from verify to verifying

comment:12 Changed 6 years ago by Pete Peterson

Re #9466. Don't log anvred info if there is no number density.

Changeset: dd931a32565e53220082e291ae18013feea57199

comment:13 Changed 6 years ago by Michael Reuter

  • Status changed from verifying to closed

Merge remote-tracking branch 'origin/feature/9466_float_atoms'

Full changeset: ​5a4e167ce29db48af5f259c6d286349d3f63283e

comment:14 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​10309

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