This project is mirrored from https://github.com/mantidproject/mantid.git.
Pull mirroring updated .
- 17 Sep, 2021 1 commit
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Zhou, Wenduo authored
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- 06 May, 2021 1 commit
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Zhang, Chen authored
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- 05 May, 2021 2 commits
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Changes to the Unit class and ConvertUnits algorithm to allow diffractometer constants (DIFA, DIFC, TZERO) stored in the instrument map to be used in conversions between d spacing and TOF and v.v. Rather than add 3 more parameters to lots of methods provided by the Unit class I have changed some of the methods to take a std:map containing the optional parameters relevant to only some units. I have included efixed and delta in this new map New diffractometerConstants method added to SpectrumInfo and DetectorInfo to allow retrieval for a particular spectrum including averaging across detectors. Also manages situations where some of the three constants are missing. New algorithm created called ApplyDiffCal to read the diffractometer constants from a diffraction calibration table workspace and write them into the instrument parameter map Add diffractometer constants to the Show Detectors screen for elastic workspaces Remove the Diffraction.cpp unit and replace with calls to dSpacing unit class Add ability to write difa, difc, tzero into a reduced instrument geometry as part of EditInstrumentGeometry
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- 31 Mar, 2021 2 commits
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Peterson, Peter authored
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Samuel Jones authored
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- 30 Mar, 2021 1 commit
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DannyHindson authored
* Changes to dSpacing to TOF in ConvertUnits Changes to the Unit class and ConvertUnits algorithm to allow diffractometer constants (DIFA, DIFC, TZERO) stored in the instrument map to be used in conversions between d spacing and TOF and v.v. Rather than add 3 more parameters to lots of methods provided by the Unit class I have changed some of the methods to take a std:map containing the optional parameters relevant to only some units. I have included efixed and delta in this new map New diffractometerConstants method added to SpectrumInfo and DetectorInfo to allow retrieval for a particular spectrum including averaging across detectors. Also manages situations where some of the three constants are missing. New algorithm created called ApplyDiffCal to read the diffractometer constants from a diffraction calibration table workspace and write them into the instrument parameter map Add diffractometer constants to the Show Detectors screen for elastic workspaces Remove the Diffraction.cpp unit and replace with calls to dSpacing unit class Add ability to write difa, difc, tzero into a reduced instrument geometry as part of EditInstrumentGeometry * Fix unit tests using old unit conversion logic * Add overload to spectrumInfo::diffractometerConstants Add overload that doesn't require the 2nd warning dets parameter * Remove unused variable declarations * Replace costly call to spectrumInfo() with spectrumInfo object * Correct incorrect capitalisation in unit name * Fix bug in CreateDetectorTable The exception handler in populateTable assumed the column counter was always at 1. Reset the column counter to 0 by calling colValues.row and then fill in default values. Also add if statement to manage diff constants for monitors which was the specific exception that caused me to find problem with general exception handler * Update HRPD system test ref files to accommodate new unit conversion Update HRPD system test reference files to accommodate changes to the unit conversions between TOF and dSpacing. As part of this I have updated the reference file HRPD66031_splined. This is used as an input to the two system tests that run a focus and it should match the output of the create vanadium tests but it had got out of sync over the last couple of years eg changes to Bragg peak stripping didn't result in an update to HRPD66031_splined. So some changes in HRPD66031_splined that aren't purely from the unit conversion logic change * Make EnggFitPeaks use ConvertUnits for focussed ws * Update engineering diffraction system test ref files * Update calls to convertSingleFromTOF in spectrum viewer code * Remove unused variable in spectrum viewer code * Backout change to Qt4 unit because it causes cppcheck problem * Various changes The ParameterMap::diff method has been updated to take an extra parameter representing a tolerance to be used when comparing double values between two parameter maps The overloaded == operator has been modified to call diff with a zero tolerance to avoid duplicating code CompareWorkspaces also updated to pass the value of CheckAllData into diff so diff can stop after first change rather than going through the whole map The diff logic has also been speeded up to cope with larger parameter maps now that diff constants stored (esp for GEM) Various updates to doc test and system test files Shorten UnitConversionParameters enum class name Remove use of EMPTY_DBL() from ConvertUnits::getDetectorValues in preparation for moving into ExperimentInfo class and also fix RemoveSpectraTest unit test that relied on this * Refactor code to retrieve unit related quantities from workspace * Improve performance of getDetectorValues * Delete Kernel Diffraction code files * Delete Kernel Diffraction code files * Performance improvements to diff constant lookup * Delete Kernel Diffraction code files * Performance improvements to diff constant lookup Restrict diff constant lookup to elastic conversions to or from d spacing Just look up diff constants on the specified detector rather than recursive look through all parents (slow if workspace doesn't have any diff constants in the pmap at all) Make the main loop in ConvertUnits parallel (as was the case in AlignDetectors) * Replace std::map with std::unordered_map for better performance * Remove some duplicated code to fetch detector values * Readd blank line to avoid showing up in diff * Readd blank line to avoid showing up in diff * Fix clang format * Reinstate Efixed from property logic * Fix failing unit tests Also defer more decisions on whether missing detector values are a problem to the code inside the Unit class rather than experimentInfo::getDetectorValues * Remove default (empty) value for extra params argument This will force users to supply the diff constants for dSpacing conversions rather than assuming supplying L2 and twoTheta is sufficient * Move all detectors parameters into the map * Fix Doxygen warnings * Fix compilation error and expose new unit conv signature to python * Various changes Update new case using Unit::Initialize from merge Reinstate dropped getEFixedForIndirect method Remove one of the duplicates for the WISH Powder system tests Also replace duplicate code to retrieve detector info with a call to getDetectorValues instead Move getDetectorValues into API::SpectrumInfo * Fix compilation error in common widgets * Fix bug in SaveGDA relating to d to TOF spacing conversion difa and difc were back to front. Rather than swap here I've changed the code to call the official unit conversion logic in the dSpacing unit class * Make momentum transfer (q) unit conversion use diff constants Had to make minor adjustment to dSpacing::singleFromTOF to avoid rounding problem on conversion max\min Also changed qsquared over since this also used v similar formula Removed epsilon from the check ranges call in unit tests for qsquared because doesn't seem to be needed any more * Couples of changes Modify method of calculating average difc for a spectrum if there's no calibration present (to avoid changing behaviour for most instruments) Remove changes to EditInstrumentGeometry to attach diff constants because can do this using ApplyDiffCal after EditInstrumentGeometry has been run * Fix clang format issue * Fix compilation error on Windows * Fix failing tests and compilation error * Fix compilation error from missing include * Extra way of initialising dSpacing and MomentumTransfer Enable initialising dSpacing and MomentumTransfer using L2 and two theta as an alternative to supplying the diff constants. This might be more user friendly and it also moves the difc formula into the Unit class Add utility functions to manage extra params map * Add feature to ApplyDiffCal to clear calibration * Various changes Update some more unit tests to cope with changes MomentumTransfer unit to make it use the diff constants Improve validation on the L2\ttheta params in dSpacing unit Allow negative DIFCs in conversions to TOF - do this by setting up validation on to FromTOF direction only Revert some files now that I'm doing more "input" averaging in DIFC calculation on spectra with more than one detector * Fix failing docs tests * Rework MomentumTransfer to depend on difc only * Fix linux compilation error * Reinstate validation on MomentumTransfer unit class * Revert some more tests files now that average difc calc reverted * Revert change to remove local difc calculation so can do in separate PR * Revert some more enginx system test files * Revert some WISH system test files * Revert SNS Powder Reduction ref file * Revert another SNS ref file * Update reference file The changes are due to the StripVanadiumPeaks step in the SNSPowderReduction algorithm. This algorithm seems v sensitive to even tiny changes in the input workspace. The input workspace has some v small changes in at the ~15 decimal place level as a result of this PR which updates the TOF\dSpacing unit conversion. This causes the fits on some of the V peaks to behave differently and result in the output having some much bigger differences on a 5-10% level There is a composite function fit used in StripVanadiumPeaks (in FitPeak to be precise) that seems a bit unstable and v sensitive to the input data * Revert conversion from dSpacing to TOF to happen without calibration for ISIS Powder * Update reference file The changes are due to the StripVanadiumPeaks step. This algorithm seems very sensitive to even tiny changes in the input workspace. The workspace that is input to this step has some v small changes in at the ~15 decimal place level as a result of this PR which updates the TOF\dSpacing unit conversion. This causes the fits on some of the V peaks to behave differently and result in the output having some much bigger differences on a 5-10% level. There is a composite function fit used in StripVanadiumPeaks (in FitPeak to be precise) that seems a bit unstable and v sensitive to the input data * Temporary fix to get Polaris FocusTest to pass The Polaris FocusTest currently has a couple of problems: 1) the sample empty run it uses looks wrong. 98532 is a V sample run 2) the POLARIS00098532_splined workspace seems to have been generatedthe using some wrong\old crop ranges. This results in the normalization process dividing by zero which generates infinities in the output of the test. There are also some v large values (not quite double max) that get output which makes setting an absolute tolerance difficult * Update various ISIS Powder system test files to include masked spectra * Two changes Turn off caching in the SNSPowderRedux.PG3Analysis system test so the result of the system test doesn't depend on the previous job that ran on Jenkins Load the calibration in from a GSAS file in addition to the other instrument geometry information so any subsequent unit conversions in Mantid work properly * Widen tolerance so that Polaris focus system test passes * Turn off caching in SNSPowderRedux system test * Make it possible to override calibration to use on focused datasets
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- 12 Feb, 2021 1 commit
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Peterson, Peter authored
This gets the changes from https://github.com/mantidproject/mantid/pull/30052/ into ornl-next
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- 21 Jan, 2021 1 commit
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Peterson, Peter authored
This gets the changes from https://github.com/mantidproject/mantid/pull/30052/ into ornl-next
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- 11 Dec, 2020 1 commit
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Richard Waite authored
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- 11 Nov, 2020 2 commits
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Jose Borreguero authored
Signed-off-by:
Jose Borreguero <borreguero@gmail.com>
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Jose Borreguero authored
Signed-off-by:
Jose Borreguero <borreguero@gmail.com>
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- 25 Mar, 2020 1 commit
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David Fairbrother authored
Runs clang-tidy pass by ref across the codebase to fix-up various warnings we are seeing in cppcheck
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- 20 Mar, 2020 1 commit
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Nick Draper authored
Also updated class_maker.py
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- 04 Mar, 2020 2 commits
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mantid-builder authored
Signed-off-by:
Harriet Brown <harriet.brown@stfc.ac.uk>
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Harriet Brown authored
This commit removes all uses of #ifndef in headers in Algorithms and replaces them with pragma once.
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- 05 Oct, 2018 1 commit
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Nick Draper authored
Update copyright headers in all files Squashed commit of the following: * First version of a script to manage copyright statements re #23468 * Neatened up script, added comments re #23488 * move script to tools directory re #23488 * small script changes and a couple of manual file changes re #23488 * Minor chnage to whitespace detection in regex re #23488 * Add an excluded directory re #23488 * remove a repeasted copyright statement in a file re #23488 * Don't comsume the comment end if it is on the same line re #23488 * fix error in new copright parsing re #23488 * remove double copyrifght entry re #23488 * Improve handling of old copyrights at the start of comments re #23488 * remove empty comments re #23488 * exclude gsoapgenerated directories re #23488 * Sort out greedy line matching re #23488 * improve empty comment removal re #23488 * improve false positives re #23488 * impressive speedup by limiting regex matching length re #23488 * remove evil invisible non ascii character Also upadte the copyright at the same time re #23488 * resolve multiple copyrights in a single file re #23488 * resolve an issue with new statement detection re #23488 * another unprintable unicode character re #23488 * pep updates and cmake the new copyright fit clang format re #23488 * update already done new format headers re #23488 * wrong type of bracket re #23488 * Update class_maker and friends re #23488 * Update all copyright statements re #23488 * clang format re #23488 * flake8 warnings re #23488 * Flake8 warnings re #23488 * Exclude .cmake.in and rb.in files re #23488 * replace missing line re #23488 * exclude .py.in files as they are flasely recognized as C++ re #23488 * another setp.py.in re #23488 * another .py.in correction re #23488 * Hopefully the last of the .py.in files re #23488 * resolve utf-8 encoding of python files and changed ABINS checksum re #23488 * updates to unit tests that reference line numbers re #23488 * remaining unit test files and other fixes re #23488
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- 14 May, 2018 1 commit
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Peterson, Peter authored
Refs #22286
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- 04 May, 2018 1 commit
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Peterson, Peter authored
Some options were in place as maybe they'll be eventually needed. This removes those and continues the cleanup. Refs #22286
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- 24 Apr, 2018 1 commit
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Peterson, Peter authored
Most of the work was resurrecting old code and renaming loop variables to clarify what was actually being done. Refs #22286.
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- 15 Apr, 2018 1 commit
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Zhou, Wenduo authored
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- 09 Apr, 2018 1 commit
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Karl Palmen authored
# Please enter a commit message to explain why this merge is necessary, # especially if it merges an updated upstream into a topic branch. # # Lines starting with '#' will be ignored, and an empty message aborts # the commit. Merge done to enable documentation be be fixed, because of removal of alias directive and addition of related algorithms directive. Signed-off-by:
Karl Palmen <karl.palmen@stfc.ac.uk>
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- 26 Mar, 2018 1 commit
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Nick Draper authored
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- 23 Mar, 2018 1 commit
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Nick Draper authored
re #22143
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- 03 Nov, 2017 1 commit
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Peterson, Peter authored
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- 31 Oct, 2017 1 commit
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Karl Palmen authored
Merge to ensure CrystalFieldFunction is available and up to date.
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- 20 Oct, 2017 2 commits
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Peterson, Peter authored
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Peterson, Peter authored
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- 04 Sep, 2017 1 commit
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Karl Palmen authored
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- 16 Aug, 2017 4 commits
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Peterson, Peter authored
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Peterson, Peter authored
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Peterson, Peter authored
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Peterson, Peter authored
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- 31 Mar, 2017 2 commits
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Peterson, Peter authored
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Peterson, Peter authored
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- 06 Sep, 2016 5 commits
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Whitfield, Ross authored
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Whitfield, Ross authored
This creates the starting calibration table using the difc calculated from the signal workspace.
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Whitfield, Ross authored
Also select correct parameters when a small number of peaks are found.
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Whitfield, Ross authored
It calculates the reduced chi-squared and uses the fit with the lowest value.
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