Ticket #6747 (closed: fixed)

Opened 8 years ago

Last modified 5 years ago

Improve Monte Carlo simulation in LeBailFit and enable to refine background

Reported by: Wenduo Zhou Owned by: Wenduo Zhou
Priority: major Milestone: Release 2.5
Component: Mantid Keywords:
Cc: petersonpf@… Blocked By:
Blocking: Tester: Vickie Lynch

Description (last modified by Wenduo Zhou) (diff)

Improve the Monte Carlo simulation algorithm in LeBailFit. Here is a list of work in mind.

  1. As a new value of a parameter proposed, it will be checked against the specified boundary of this parameter. There can be 3 ways to treat the situation that the new value is out of boundary, (a) half distance to the boundary, (b) reflect from boundary, and (c) periodic boundary. A random number can be used to determine which method to use;
  1. Enhance the book keeping of parameter values in Monte Carlo algorithm.
  1. The background is refined outside of LeBailFit presently. Enable LeBailFit to refine background polynomail parameters. It might improve the refinement.

Attachments

LB4853b2.hkl​ (22.1 KB) - added by Wenduo Zhou 7 years ago.
nom60b4.irf​ (841 bytes) - added by Wenduo Zhou 7 years ago.
NOM_11848-4.dat​ (152.5 KB) - added by Wenduo Zhou 7 years ago.
nom_bank4.irf​ (1.0 KB) - added by Wenduo Zhou 7 years ago.
refine_background.py​ (819 bytes) - added by Wenduo Zhou 7 years ago.
refine_profile.py​ (971 bytes) - added by Wenduo Zhou 7 years ago.
set_param_limit.py​ (144 bytes) - added by Wenduo Zhou 7 years ago.
setup_preview-1.py​ (1.6 KB) - added by Wenduo Zhou 7 years ago.
setup_preview-2.py​ (6.5 KB) - added by Wenduo Zhou 7 years ago.

Change History

comment:1 Changed 8 years ago by Wenduo Zhou

  • Status changed from new to accepted

comment:2 Changed 8 years ago by Wenduo Zhou

Enable boundary check on proposed value in MC. Refs #6747.

Changeset: 0eb712fabfee6074b5352e0c7ed2e681f7706167

comment:3 Changed 8 years ago by Wenduo Zhou

Make some change to Parameter. Refs #6747.

Changeset: 1df4edadb12fea8a6be3e55c1031563a138bc7d7

comment:4 Changed 8 years ago by Wenduo Zhou

Implement some modification for better MC. Refs #6747.

  1. Update the way to call function to calculate R-factors; Changeset: 06e0289139b4a74d8334a035610f039a8b4c6c11

comment:5 Changed 8 years ago by Wenduo Zhou

Refactor the code. Refs #6747.

Refactor the code such that

  1. Calculation of background from input is unified;
  2. Output workspace of caluclation and fit/MC are unified;
  3. Fix a bug on calculating Rp and Rwp. Changeset: bc130e9ea9392ee16accc7794e40bb9b61fede9b

comment:6 Changed 8 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:7 Changed 8 years ago by Wenduo Zhou

Enable boundary check on proposed value in MC. Refs #6747.

Changeset: 0eb712fabfee6074b5352e0c7ed2e681f7706167

comment:8 Changed 8 years ago by Wenduo Zhou

Make some change to Parameter. Refs #6747.

Changeset: 1df4edadb12fea8a6be3e55c1031563a138bc7d7

comment:9 Changed 8 years ago by Wenduo Zhou

Implement some modification for better MC. Refs #6747.

  1. Update the way to call function to calculate R-factors; Changeset: 06e0289139b4a74d8334a035610f039a8b4c6c11

comment:10 Changed 8 years ago by Wenduo Zhou

Refactor the code. Refs #6747.

Refactor the code such that

  1. Calculation of background from input is unified;
  2. Output workspace of caluclation and fit/MC are unified;
  3. Fix a bug on calculating Rp and Rwp. Changeset: bc130e9ea9392ee16accc7794e40bb9b61fede9b

comment:11 Changed 8 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:12 Changed 8 years ago by Wenduo Zhou

Add some debug information. Refs #6747.

Changeset: 95d0e934644a64e4f8f5120cdaa72a6fab41e906

comment:13 Changed 8 years ago by Wenduo Zhou

Modify information output. Refs #6747.

Changeset: 709a789067530cb2c2c0ba9c563113c337d9132c

comment:14 Changed 8 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: 96916e1855ae750a72d3a313518ae69fd28822bd

comment:15 Changed 8 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: ce7b09dbfbdf6571e6dfe26d1cda0494082350e3

comment:16 Changed 7 years ago by Wenduo Zhou

Enable boundary check on proposed value in MC. Refs #6747.

Changeset: 0eb712fabfee6074b5352e0c7ed2e681f7706167

comment:17 Changed 7 years ago by Wenduo Zhou

Make some change to Parameter. Refs #6747.

Changeset: 1df4edadb12fea8a6be3e55c1031563a138bc7d7

comment:18 Changed 7 years ago by Wenduo Zhou

Implement some modification for better MC. Refs #6747.

  1. Update the way to call function to calculate R-factors; Changeset: 06e0289139b4a74d8334a035610f039a8b4c6c11

comment:19 Changed 7 years ago by Wenduo Zhou

Refactor the code. Refs #6747.

Refactor the code such that

  1. Calculation of background from input is unified;
  2. Output workspace of caluclation and fit/MC are unified;
  3. Fix a bug on calculating Rp and Rwp. Changeset: bc130e9ea9392ee16accc7794e40bb9b61fede9b

comment:20 Changed 7 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:21 Changed 7 years ago by Wenduo Zhou

Add some debug information. Refs #6747.

Changeset: 95d0e934644a64e4f8f5120cdaa72a6fab41e906

comment:22 Changed 7 years ago by Wenduo Zhou

Improve calculation of R-factor. Refs #6747.

Changeset: 0c6fdf5c86a68e0dc74051467d0d893b0e7609cd

comment:23 Changed 7 years ago by Wenduo Zhou

Modify information output. Refs #6747.

Changeset: 709a789067530cb2c2c0ba9c563113c337d9132c

comment:24 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: 96916e1855ae750a72d3a313518ae69fd28822bd

comment:25 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: ce7b09dbfbdf6571e6dfe26d1cda0494082350e3

comment:26 Changed 7 years ago by Wenduo Zhou

Enable to make small peaks visible in calculation mode. Refs #6747.

Changeset: 2d2dbf759b0a0ef49e554b81659e026d02a818b4

comment:27 Changed 7 years ago by Wenduo Zhou

Enable to refine background. Refs #6747.

Changeset: 3a623e781520296d2140299a290e577332eb8399

comment:28 Changed 7 years ago by Wenduo Zhou

Enable to refine background. Refs #6747.

Changeset: 3a623e781520296d2140299a290e577332eb8399

comment:29 Changed 7 years ago by Wenduo Zhou

Implemented background refinement. Refs #6747.

Changeset: 0cb12a415ee6ca1aeec31d1c4d78dd60ec580f67

comment:30 Changed 7 years ago by Wenduo Zhou

Fixed an error in Rp. Refs #6747.

Changeset: c818897595c1eaf5ece4423c3a939f0875121b9c

comment:31 Changed 7 years ago by Wenduo Zhou

Implemented background refinement. Refs #6747.

Changeset: 0cb12a415ee6ca1aeec31d1c4d78dd60ec580f67

comment:32 Changed 7 years ago by Wenduo Zhou

Fixed an error in Rp. Refs #6747.

Changeset: c818897595c1eaf5ece4423c3a939f0875121b9c

comment:33 Changed 7 years ago by Wenduo Zhou

Add unit test. Refs #6747.

Make it throw exception if there is no peak found in allowed region. It will avoid a segamentation fault.

Add unit test for RefineBackground mode.

Changeset: 0a0453ce7a2a4a4dd27dc7a1f723c576a932dd40

comment:34 Changed 7 years ago by Wenduo Zhou

Add unit test. Refs #6747.

Make it throw exception if there is no peak found in allowed region. It will avoid a segamentation fault.

Add unit test for RefineBackground mode.

Changeset: 0a0453ce7a2a4a4dd27dc7a1f723c576a932dd40

comment:35 Changed 7 years ago by Wenduo Zhou

  • Description modified (diff)
  • Summary changed from Improve Monte Carlo simulation in LeBailFit to Improve Monte Carlo simulation in LeBailFit and enable to refine background

comment:36 Changed 7 years ago by Wenduo Zhou

  • Description modified (diff)

comment:37 Changed 7 years ago by Wenduo Zhou

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

How to verify this ticket

It can be divided into 2 tests to verify this ticket.

Refine background

  1. Download the following files from this ticket’s attachment.
    • NOM_11848-4.dat
    • LB4853b2.hkl
    • nom_bank4.irf
    • setup_preview-1.py
    • refine_background.py
  1. Launch MantidPlot
  1. Run setup_preview.py to set up the inputs of LeBailFit()
    • You will notice that Rwp = 0.12 of the current background parameters value from "Results Log";
  1. Run refine_background.refine background parameters value. The final Rwp should be a little better than before (Rwp = 0.073).

Some improvement on Monte Carlo simulation

It is very hard to verify this part, because all the effort here MAY be able to improve the performance existing MC algorithms that worked already.

So here is what the verification can do.

  1. Download the following files from this ticket’s attachment.
    • NOM_11848-4.dat
    • LB4853b2.hkl
    • nom60b4.irf
    • setup_repview-2.py
    • set_param_limit.py
    • refine_profile.py
  1. Run setup_preview-2.py to a) set up the inputs of LeBailFit() b) observe how the predicted diffraction patter differs from the experimental data by plotting workspace "CalculatedPattern0". You can also find that the Rwp of the initial values is about 0.11 from Results Log.
  1. Run refine_profile.py. Then open TableWorkspace Bank4ProfileTable4_MC2504 to see that parameter Zerot is refined to 140.616.
  1. Run set_param_limit.py to limit Zerot within 100. Open table workspace "Bank4InstrumentParameterTable1_Step2" to check whether 'Max' value of Zerot is 100 now.
  1. Run refine_profile.py again. Read table Bank4ProfileTable4_MC2504 to check that Zerot should be a value within defined range.
  1. Be noticed that the purpose of this test is not to show that limit Zerot within 100 can yield a better Rwp, but to show that LeBailFit is enabled to refine parameter values in a bounded manner in Monte Carlo minimizer.
Last edited 7 years ago by Wenduo Zhou (previous) (diff)

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

comment:38 Changed 7 years ago by Wenduo Zhou

Enable boundary check on proposed value in MC. Refs #6747.

Changeset: 0eb712fabfee6074b5352e0c7ed2e681f7706167

comment:39 Changed 7 years ago by Wenduo Zhou

Make some change to Parameter. Refs #6747.

Changeset: 1df4edadb12fea8a6be3e55c1031563a138bc7d7

comment:40 Changed 7 years ago by Wenduo Zhou

Implement some modification for better MC. Refs #6747.

  1. Update the way to call function to calculate R-factors; Changeset: 06e0289139b4a74d8334a035610f039a8b4c6c11

comment:41 Changed 7 years ago by Wenduo Zhou

Refactor the code. Refs #6747.

Refactor the code such that

  1. Calculation of background from input is unified;
  2. Output workspace of caluclation and fit/MC are unified;
  3. Fix a bug on calculating Rp and Rwp. Changeset: bc130e9ea9392ee16accc7794e40bb9b61fede9b

comment:42 Changed 7 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:43 Changed 7 years ago by Wenduo Zhou

Add some debug information. Refs #6747.

Changeset: 95d0e934644a64e4f8f5120cdaa72a6fab41e906

comment:44 Changed 7 years ago by Wenduo Zhou

Improve calculation of R-factor. Refs #6747.

Changeset: 0c6fdf5c86a68e0dc74051467d0d893b0e7609cd

comment:45 Changed 7 years ago by Wenduo Zhou

Modify information output. Refs #6747.

Changeset: 709a789067530cb2c2c0ba9c563113c337d9132c

comment:46 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: 96916e1855ae750a72d3a313518ae69fd28822bd

comment:47 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: ce7b09dbfbdf6571e6dfe26d1cda0494082350e3

comment:48 Changed 7 years ago by Wenduo Zhou

Enable to make small peaks visible in calculation mode. Refs #6747.

Changeset: 2d2dbf759b0a0ef49e554b81659e026d02a818b4

comment:49 Changed 7 years ago by Wenduo Zhou

Enable to refine background. Refs #6747.

Changeset: 3a623e781520296d2140299a290e577332eb8399

comment:50 Changed 7 years ago by Wenduo Zhou

Implemented background refinement. Refs #6747.

Changeset: 0cb12a415ee6ca1aeec31d1c4d78dd60ec580f67

comment:51 Changed 7 years ago by Wenduo Zhou

Fixed an error in Rp. Refs #6747.

Changeset: c818897595c1eaf5ece4423c3a939f0875121b9c

comment:52 Changed 7 years ago by Wenduo Zhou

Add unit test. Refs #6747.

Make it throw exception if there is no peak found in allowed region. It will avoid a segamentation fault.

Add unit test for RefineBackground mode.

Changeset: 0a0453ce7a2a4a4dd27dc7a1f723c576a932dd40

comment:53 Changed 7 years ago by Wenduo Zhou

Enable boundary check on proposed value in MC. Refs #6747.

Changeset: 0eb712fabfee6074b5352e0c7ed2e681f7706167

comment:54 Changed 7 years ago by Wenduo Zhou

Make some change to Parameter. Refs #6747.

Changeset: 1df4edadb12fea8a6be3e55c1031563a138bc7d7

comment:55 Changed 7 years ago by Wenduo Zhou

Implement some modification for better MC. Refs #6747.

  1. Update the way to call function to calculate R-factors; Changeset: 06e0289139b4a74d8334a035610f039a8b4c6c11

comment:56 Changed 7 years ago by Wenduo Zhou

Refactor the code. Refs #6747.

Refactor the code such that

  1. Calculation of background from input is unified;
  2. Output workspace of caluclation and fit/MC are unified;
  3. Fix a bug on calculating Rp and Rwp. Changeset: bc130e9ea9392ee16accc7794e40bb9b61fede9b

comment:57 Changed 7 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:58 Changed 7 years ago by Wenduo Zhou

Add some debug information. Refs #6747.

Changeset: 95d0e934644a64e4f8f5120cdaa72a6fab41e906

comment:59 Changed 7 years ago by Wenduo Zhou

Improve calculation of R-factor. Refs #6747.

Changeset: 0c6fdf5c86a68e0dc74051467d0d893b0e7609cd

comment:60 Changed 7 years ago by Wenduo Zhou

Modify information output. Refs #6747.

Changeset: 709a789067530cb2c2c0ba9c563113c337d9132c

comment:61 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: 96916e1855ae750a72d3a313518ae69fd28822bd

comment:62 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: ce7b09dbfbdf6571e6dfe26d1cda0494082350e3

comment:63 Changed 7 years ago by Wenduo Zhou

Enable to make small peaks visible in calculation mode. Refs #6747.

Changeset: 2d2dbf759b0a0ef49e554b81659e026d02a818b4

comment:64 Changed 7 years ago by Wenduo Zhou

Enable to refine background. Refs #6747.

Changeset: 3a623e781520296d2140299a290e577332eb8399

comment:65 Changed 7 years ago by Wenduo Zhou

Implemented background refinement. Refs #6747.

Changeset: 0cb12a415ee6ca1aeec31d1c4d78dd60ec580f67

comment:66 Changed 7 years ago by Wenduo Zhou

Fixed an error in Rp. Refs #6747.

Changeset: c818897595c1eaf5ece4423c3a939f0875121b9c

comment:67 Changed 7 years ago by Wenduo Zhou

Add unit test. Refs #6747.

Make it throw exception if there is no peak found in allowed region. It will avoid a segamentation fault.

Add unit test for RefineBackground mode.

Changeset: 0a0453ce7a2a4a4dd27dc7a1f723c576a932dd40

comment:68 Changed 7 years ago by Wenduo Zhou

Enable boundary check on proposed value in MC. Refs #6747.

Changeset: 0eb712fabfee6074b5352e0c7ed2e681f7706167

comment:69 Changed 7 years ago by Wenduo Zhou

Make some change to Parameter. Refs #6747.

Changeset: 1df4edadb12fea8a6be3e55c1031563a138bc7d7

comment:70 Changed 7 years ago by Wenduo Zhou

Implement some modification for better MC. Refs #6747.

  1. Update the way to call function to calculate R-factors; Changeset: 06e0289139b4a74d8334a035610f039a8b4c6c11

comment:71 Changed 7 years ago by Wenduo Zhou

Refactor the code. Refs #6747.

Refactor the code such that

  1. Calculation of background from input is unified;
  2. Output workspace of caluclation and fit/MC are unified;
  3. Fix a bug on calculating Rp and Rwp. Changeset: bc130e9ea9392ee16accc7794e40bb9b61fede9b

comment:72 Changed 7 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:73 Changed 7 years ago by Wenduo Zhou

Add some debug information. Refs #6747.

Changeset: 95d0e934644a64e4f8f5120cdaa72a6fab41e906

comment:74 Changed 7 years ago by Wenduo Zhou

Improve calculation of R-factor. Refs #6747.

Changeset: 0c6fdf5c86a68e0dc74051467d0d893b0e7609cd

comment:75 Changed 7 years ago by Wenduo Zhou

Modify information output. Refs #6747.

Changeset: 709a789067530cb2c2c0ba9c563113c337d9132c

comment:76 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: 96916e1855ae750a72d3a313518ae69fd28822bd

comment:77 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: ce7b09dbfbdf6571e6dfe26d1cda0494082350e3

comment:78 Changed 7 years ago by Wenduo Zhou

Enable to make small peaks visible in calculation mode. Refs #6747.

Changeset: 2d2dbf759b0a0ef49e554b81659e026d02a818b4

comment:79 Changed 7 years ago by Wenduo Zhou

Enable to refine background. Refs #6747.

Changeset: 3a623e781520296d2140299a290e577332eb8399

comment:80 Changed 7 years ago by Wenduo Zhou

Implemented background refinement. Refs #6747.

Changeset: 0cb12a415ee6ca1aeec31d1c4d78dd60ec580f67

comment:81 Changed 7 years ago by Wenduo Zhou

Fixed an error in Rp. Refs #6747.

Changeset: c818897595c1eaf5ece4423c3a939f0875121b9c

comment:82 Changed 7 years ago by Wenduo Zhou

Add unit test. Refs #6747.

Make it throw exception if there is no peak found in allowed region. It will avoid a segamentation fault.

Add unit test for RefineBackground mode.

Changeset: 0a0453ce7a2a4a4dd27dc7a1f723c576a932dd40

comment:83 Changed 7 years ago by Wenduo Zhou

Enable boundary check on proposed value in MC. Refs #6747.

Changeset: 0eb712fabfee6074b5352e0c7ed2e681f7706167

comment:84 Changed 7 years ago by Wenduo Zhou

Make some change to Parameter. Refs #6747.

Changeset: 1df4edadb12fea8a6be3e55c1031563a138bc7d7

comment:85 Changed 7 years ago by Wenduo Zhou

Implement some modification for better MC. Refs #6747.

  1. Update the way to call function to calculate R-factors; Changeset: 06e0289139b4a74d8334a035610f039a8b4c6c11

comment:86 Changed 7 years ago by Wenduo Zhou

Refactor the code. Refs #6747.

Refactor the code such that

  1. Calculation of background from input is unified;
  2. Output workspace of caluclation and fit/MC are unified;
  3. Fix a bug on calculating Rp and Rwp. Changeset: bc130e9ea9392ee16accc7794e40bb9b61fede9b

comment:87 Changed 7 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:88 Changed 7 years ago by Wenduo Zhou

Add some debug information. Refs #6747.

Changeset: 95d0e934644a64e4f8f5120cdaa72a6fab41e906

comment:89 Changed 7 years ago by Wenduo Zhou

Improve calculation of R-factor. Refs #6747.

Changeset: 0c6fdf5c86a68e0dc74051467d0d893b0e7609cd

comment:90 Changed 7 years ago by Wenduo Zhou

Modify information output. Refs #6747.

Changeset: 709a789067530cb2c2c0ba9c563113c337d9132c

comment:91 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: 96916e1855ae750a72d3a313518ae69fd28822bd

comment:92 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: ce7b09dbfbdf6571e6dfe26d1cda0494082350e3

comment:93 Changed 7 years ago by Wenduo Zhou

Enable to make small peaks visible in calculation mode. Refs #6747.

Changeset: 2d2dbf759b0a0ef49e554b81659e026d02a818b4

comment:94 Changed 7 years ago by Wenduo Zhou

Enable to refine background. Refs #6747.

Changeset: 3a623e781520296d2140299a290e577332eb8399

comment:95 Changed 7 years ago by Wenduo Zhou

Implemented background refinement. Refs #6747.

Changeset: 0cb12a415ee6ca1aeec31d1c4d78dd60ec580f67

comment:96 Changed 7 years ago by Wenduo Zhou

Fixed an error in Rp. Refs #6747.

Changeset: c818897595c1eaf5ece4423c3a939f0875121b9c

comment:97 Changed 7 years ago by Wenduo Zhou

Add unit test. Refs #6747.

Make it throw exception if there is no peak found in allowed region. It will avoid a segamentation fault.

Add unit test for RefineBackground mode.

Changeset: 0a0453ce7a2a4a4dd27dc7a1f723c576a932dd40

comment:98 Changed 7 years ago by Wenduo Zhou

Enable boundary check on proposed value in MC. Refs #6747.

Changeset: 0eb712fabfee6074b5352e0c7ed2e681f7706167

comment:99 Changed 7 years ago by Wenduo Zhou

Make some change to Parameter. Refs #6747.

Changeset: 1df4edadb12fea8a6be3e55c1031563a138bc7d7

comment:100 Changed 7 years ago by Wenduo Zhou

Implement some modification for better MC. Refs #6747.

  1. Update the way to call function to calculate R-factors; Changeset: 06e0289139b4a74d8334a035610f039a8b4c6c11

comment:101 Changed 7 years ago by Wenduo Zhou

Refactor the code. Refs #6747.

Refactor the code such that

  1. Calculation of background from input is unified;
  2. Output workspace of caluclation and fit/MC are unified;
  3. Fix a bug on calculating Rp and Rwp. Changeset: bc130e9ea9392ee16accc7794e40bb9b61fede9b

comment:102 Changed 7 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:103 Changed 7 years ago by Wenduo Zhou

Add some debug information. Refs #6747.

Changeset: 95d0e934644a64e4f8f5120cdaa72a6fab41e906

comment:104 Changed 7 years ago by Wenduo Zhou

Improve calculation of R-factor. Refs #6747.

Changeset: 0c6fdf5c86a68e0dc74051467d0d893b0e7609cd

comment:105 Changed 7 years ago by Wenduo Zhou

Modify information output. Refs #6747.

Changeset: 709a789067530cb2c2c0ba9c563113c337d9132c

comment:106 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: 96916e1855ae750a72d3a313518ae69fd28822bd

comment:107 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: ce7b09dbfbdf6571e6dfe26d1cda0494082350e3

comment:108 Changed 7 years ago by Wenduo Zhou

Enable to make small peaks visible in calculation mode. Refs #6747.

Changeset: 2d2dbf759b0a0ef49e554b81659e026d02a818b4

comment:109 Changed 7 years ago by Wenduo Zhou

Enable to refine background. Refs #6747.

Changeset: 3a623e781520296d2140299a290e577332eb8399

comment:110 Changed 7 years ago by Wenduo Zhou

Implemented background refinement. Refs #6747.

Changeset: 0cb12a415ee6ca1aeec31d1c4d78dd60ec580f67

comment:111 Changed 7 years ago by Wenduo Zhou

Fixed an error in Rp. Refs #6747.

Changeset: c818897595c1eaf5ece4423c3a939f0875121b9c

comment:112 Changed 7 years ago by Wenduo Zhou

Add unit test. Refs #6747.

Make it throw exception if there is no peak found in allowed region. It will avoid a segamentation fault.

Add unit test for RefineBackground mode.

Changeset: 0a0453ce7a2a4a4dd27dc7a1f723c576a932dd40

comment:113 Changed 7 years ago by Vickie Lynch

  • Status changed from verify to verifying
  • Tester set to Vickie Lynch

comment:114 Changed 7 years ago by Vickie Lynch

  • Status changed from verifying to closed

Followed all verification steps and everything works.

comment:115 Changed 7 years ago by Wenduo Zhou

Enable boundary check on proposed value in MC. Refs #6747.

Changeset: 0eb712fabfee6074b5352e0c7ed2e681f7706167

comment:116 Changed 7 years ago by Wenduo Zhou

Make some change to Parameter. Refs #6747.

Changeset: 1df4edadb12fea8a6be3e55c1031563a138bc7d7

comment:117 Changed 7 years ago by Wenduo Zhou

Implement some modification for better MC. Refs #6747.

  1. Update the way to call function to calculate R-factors; Changeset: 06e0289139b4a74d8334a035610f039a8b4c6c11

comment:118 Changed 7 years ago by Wenduo Zhou

Refactor the code. Refs #6747.

Refactor the code such that

  1. Calculation of background from input is unified;
  2. Output workspace of caluclation and fit/MC are unified;
  3. Fix a bug on calculating Rp and Rwp. Changeset: bc130e9ea9392ee16accc7794e40bb9b61fede9b

comment:119 Changed 7 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:120 Changed 7 years ago by Wenduo Zhou

Add some debug information. Refs #6747.

Changeset: 95d0e934644a64e4f8f5120cdaa72a6fab41e906

comment:121 Changed 7 years ago by Wenduo Zhou

Improve calculation of R-factor. Refs #6747.

Changeset: 0c6fdf5c86a68e0dc74051467d0d893b0e7609cd

comment:122 Changed 7 years ago by Wenduo Zhou

Modify information output. Refs #6747.

Changeset: 709a789067530cb2c2c0ba9c563113c337d9132c

comment:123 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: 96916e1855ae750a72d3a313518ae69fd28822bd

comment:124 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: ce7b09dbfbdf6571e6dfe26d1cda0494082350e3

comment:125 Changed 7 years ago by Wenduo Zhou

Enable to make small peaks visible in calculation mode. Refs #6747.

Changeset: 2d2dbf759b0a0ef49e554b81659e026d02a818b4

comment:126 Changed 7 years ago by Wenduo Zhou

Enable to refine background. Refs #6747.

Changeset: 3a623e781520296d2140299a290e577332eb8399

comment:127 Changed 7 years ago by Wenduo Zhou

Implemented background refinement. Refs #6747.

Changeset: 0cb12a415ee6ca1aeec31d1c4d78dd60ec580f67

comment:128 Changed 7 years ago by Wenduo Zhou

Fixed an error in Rp. Refs #6747.

Changeset: c818897595c1eaf5ece4423c3a939f0875121b9c

comment:129 Changed 7 years ago by Wenduo Zhou

Add unit test. Refs #6747.

Make it throw exception if there is no peak found in allowed region. It will avoid a segamentation fault.

Add unit test for RefineBackground mode.

Changeset: 0a0453ce7a2a4a4dd27dc7a1f723c576a932dd40

comment:130 Changed 7 years ago by Wenduo Zhou

Enable boundary check on proposed value in MC. Refs #6747.

Changeset: 0eb712fabfee6074b5352e0c7ed2e681f7706167

comment:131 Changed 7 years ago by Wenduo Zhou

Make some change to Parameter. Refs #6747.

Changeset: 1df4edadb12fea8a6be3e55c1031563a138bc7d7

comment:132 Changed 7 years ago by Wenduo Zhou

Implement some modification for better MC. Refs #6747.

  1. Update the way to call function to calculate R-factors; Changeset: 06e0289139b4a74d8334a035610f039a8b4c6c11

comment:133 Changed 7 years ago by Wenduo Zhou

Refactor the code. Refs #6747.

Refactor the code such that

  1. Calculation of background from input is unified;
  2. Output workspace of caluclation and fit/MC are unified;
  3. Fix a bug on calculating Rp and Rwp. Changeset: bc130e9ea9392ee16accc7794e40bb9b61fede9b

comment:134 Changed 7 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:135 Changed 7 years ago by Wenduo Zhou

Add some debug information. Refs #6747.

Changeset: 95d0e934644a64e4f8f5120cdaa72a6fab41e906

comment:136 Changed 7 years ago by Wenduo Zhou

Improve calculation of R-factor. Refs #6747.

Changeset: 0c6fdf5c86a68e0dc74051467d0d893b0e7609cd

comment:137 Changed 7 years ago by Wenduo Zhou

Modify information output. Refs #6747.

Changeset: 709a789067530cb2c2c0ba9c563113c337d9132c

comment:138 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: 96916e1855ae750a72d3a313518ae69fd28822bd

comment:139 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: ce7b09dbfbdf6571e6dfe26d1cda0494082350e3

comment:140 Changed 7 years ago by Wenduo Zhou

Enable to make small peaks visible in calculation mode. Refs #6747.

Changeset: 2d2dbf759b0a0ef49e554b81659e026d02a818b4

comment:141 Changed 7 years ago by Wenduo Zhou

Enable to refine background. Refs #6747.

Changeset: 3a623e781520296d2140299a290e577332eb8399

comment:142 Changed 7 years ago by Wenduo Zhou

Implemented background refinement. Refs #6747.

Changeset: 0cb12a415ee6ca1aeec31d1c4d78dd60ec580f67

comment:143 Changed 7 years ago by Wenduo Zhou

Fixed an error in Rp. Refs #6747.

Changeset: c818897595c1eaf5ece4423c3a939f0875121b9c

comment:144 Changed 7 years ago by Wenduo Zhou

Add unit test. Refs #6747.

Make it throw exception if there is no peak found in allowed region. It will avoid a segamentation fault.

Add unit test for RefineBackground mode.

Changeset: 0a0453ce7a2a4a4dd27dc7a1f723c576a932dd40

comment:145 Changed 7 years ago by Wenduo Zhou

Use Rwp to replace Rp. Refs #6747.

Changeset: 81a3adee5bee0c986cdedc97ad6227fe009672d0

comment:146 Changed 7 years ago by Wenduo Zhou

Add some debug information. Refs #6747.

Changeset: 95d0e934644a64e4f8f5120cdaa72a6fab41e906

comment:147 Changed 7 years ago by Wenduo Zhou

Improve calculation of R-factor. Refs #6747.

Changeset: 0c6fdf5c86a68e0dc74051467d0d893b0e7609cd

comment:148 Changed 7 years ago by Wenduo Zhou

Modify information output. Refs #6747.

Changeset: 709a789067530cb2c2c0ba9c563113c337d9132c

comment:149 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: 96916e1855ae750a72d3a313518ae69fd28822bd

comment:150 Changed 7 years ago by Wenduo Zhou

Fixed some doxygen error. Refs #6747.

Changeset: ce7b09dbfbdf6571e6dfe26d1cda0494082350e3

comment:151 Changed 7 years ago by Wenduo Zhou

Enable to make small peaks visible in calculation mode. Refs #6747.

Changeset: 2d2dbf759b0a0ef49e554b81659e026d02a818b4

comment:152 Changed 7 years ago by Wenduo Zhou

Enable to refine background. Refs #6747.

Changeset: 3a623e781520296d2140299a290e577332eb8399

comment:153 Changed 7 years ago by Wenduo Zhou

Implemented background refinement. Refs #6747.

Changeset: 0cb12a415ee6ca1aeec31d1c4d78dd60ec580f67

comment:154 Changed 7 years ago by Wenduo Zhou

Fixed an error in Rp. Refs #6747.

Changeset: c818897595c1eaf5ece4423c3a939f0875121b9c

comment:155 Changed 7 years ago by Wenduo Zhou

Add unit test. Refs #6747.

Make it throw exception if there is no peak found in allowed region. It will avoid a segamentation fault.

Add unit test for RefineBackground mode.

Changeset: 0a0453ce7a2a4a4dd27dc7a1f723c576a932dd40

comment:156 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​7593

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