Alias bfactor to tempfactor - #3345

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IAlibay merged 11 commits into
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lilyminium:alias-bfactor
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Merged

Alias bfactor to tempfactor#3345
IAlibay merged 11 commits into
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lilyminium:alias-bfactor

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@lilyminiumlilyminium commented May 31, 2021•
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Fixes#1901

Changes made in this Pull Request:

  • Aliases bfactor to tempfactorwith some abstract-ish machinery (aliases) in case we do this again in the future.
  • Added deprecation warning on access

I forget, did we want to warn people that this attribute now has 2 names?

I kept most of the mentions of bfactor in the tests the same to make sure we're not altering behaviour.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@pep8speaks

pep8speaks commented May 31, 2021•
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Hello @lilyminium! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 161:80: E501 line too long (91 > 79 characters)

Comment last updated at 2021-08-01 17:02:38 UTC

IAlibay
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Comment threadpackage/MDAnalysis/core/topologyattrs.py
IAlibay
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Comment threadpackage/CHANGELOG Outdated
Comment threadpackage/MDAnalysis/core/topologyattrs.py Outdated
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Codecov Report

Merging #3345 (b82ba6e) into develop (1e31180) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@ Coverage Diff @@## develop #3345 +/- ##
========================================
Coverage 93.62% 93.62% ========================================
Files 176 176 Lines 22835 22848 +13 Branches 3224 3224 ========================================
+ Hits 21379 21392 +13 
Misses 1405 1405 Partials 51 51
Impacted FilesCoverage Δ
package/MDAnalysis/converters/RDKit.py98.06% <ø> (-0.02%)⬇️
package/MDAnalysis/topology/PDBParser.py100.00% <ø> (ø)
package/MDAnalysis/topology/__init__.py100.00% <ø> (ø)
package/MDAnalysis/core/topologyattrs.py96.77% <100.00%> (+0.05%)⬆️
package/MDAnalysis/core/universe.py97.98% <100.00%> (-0.02%)⬇️
package/MDAnalysis/topology/MMTFParser.py98.07% <100.00%> (ø)

Continue to review full report at Codecov.

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@lilyminium
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Couple of small comments.

Comment threadpackage/CHANGELOG
Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

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This should be documented somewhere.

@lilyminiumlilyminiumJun 3, 2021•
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I'm not sure we really document all the topology attributes anywhere. I added it as a docstring to the bfactor/s properties?

Edit: and I'll update the user guide

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

@lilyminiumlilyminiumJul 19, 2021

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in __init__.py, but I think that might firstly be woefully out of date, and secondly never mentioned bfactors to start off with :p

Comment threadtestsuite/MDAnalysisTests/core/test_universe.py Outdated
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sorry it took so long to re-review.

Couple of questions and some docs changes for pdb/mmtf

Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/MMTFParser.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py
Comment threadtestsuite/MDAnalysisTests/core/test_copying.py
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@lilyminium if you can give a yea/nay to my review comments we can aim to merge this.

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lilyminiumforce-pushed the alias-bfactor branch 2 times, most recently from 173f09c to 89072afCompareJuly 19, 2021 13:14
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lgtm - please do merge whenever

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minor doc issues that should be corrected, please

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py Outdated
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@orbeckst is this good to merge now?

@IAlibay
IAlibay merged commit 09f50ec into MDAnalysis:developAug 12, 2021
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🎉 one step closer to a 2.0 release!

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Alias tempfactor & bfactors

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Alias bfactor to tempfactor - #3345

Merged
IAlibay merged 11 commits into
MDAnalysis:developfrom
lilyminium:alias-bfactor
Aug 12, 2021
Merged

Alias bfactor to tempfactor#3345
IAlibay merged 11 commits into
MDAnalysis:developfrom
lilyminium:alias-bfactor

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@lilyminium

@lilyminiumlilyminium commented May 31, 2021•
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Fixes#1901

Changes made in this Pull Request:

  • Aliases bfactor to tempfactorwith some abstract-ish machinery (aliases) in case we do this again in the future.
  • Added deprecation warning on access

I forget, did we want to warn people that this attribute now has 2 names?

I kept most of the mentions of bfactor in the tests the same to make sure we're not altering behaviour.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@pep8speaks

pep8speaks commented May 31, 2021•
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Hello @lilyminium! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 161:80: E501 line too long (91 > 79 characters)

Comment last updated at 2021-08-01 17:02:38 UTC

IAlibay
IAlibay reviewed Jun 1, 2021
View reviewed changes
Comment threadpackage/MDAnalysis/core/topologyattrs.py
IAlibay
IAlibay reviewed Jun 1, 2021
View reviewed changes
Comment threadpackage/CHANGELOG Outdated
Comment threadpackage/MDAnalysis/core/topologyattrs.py Outdated
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Codecov Report

Merging #3345 (b82ba6e) into develop (1e31180) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@ Coverage Diff @@## develop #3345 +/- ##
========================================
Coverage 93.62% 93.62% ========================================
Files 176 176 Lines 22835 22848 +13 Branches 3224 3224 ========================================
+ Hits 21379 21392 +13 
Misses 1405 1405 Partials 51 51
Impacted FilesCoverage Δ
package/MDAnalysis/converters/RDKit.py98.06% <ø> (-0.02%)⬇️
package/MDAnalysis/topology/PDBParser.py100.00% <ø> (ø)
package/MDAnalysis/topology/__init__.py100.00% <ø> (ø)
package/MDAnalysis/core/topologyattrs.py96.77% <100.00%> (+0.05%)⬆️
package/MDAnalysis/core/universe.py97.98% <100.00%> (-0.02%)⬇️
package/MDAnalysis/topology/MMTFParser.py98.07% <100.00%> (ø)

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 1e31180...b82ba6e. Read the comment docs.

@lilyminium
lilyminiumforce-pushed the alias-bfactor branch 2 times, most recently from 766929f to b8e7f7cCompareJune 1, 2021 23:19
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Couple of small comments.

Comment threadpackage/CHANGELOG
Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

@IAlibayIAlibayJun 2, 2021

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This should be documented somewhere.

@lilyminiumlilyminiumJun 3, 2021•
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I'm not sure we really document all the topology attributes anywhere. I added it as a docstring to the bfactor/s properties?

Edit: and I'll update the user guide

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

@lilyminiumlilyminiumJul 19, 2021

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in __init__.py, but I think that might firstly be woefully out of date, and secondly never mentioned bfactors to start off with :p

Comment threadtestsuite/MDAnalysisTests/core/test_universe.py Outdated
@lilyminiumlilyminium mentioned this pull request Jun 3, 2021
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@jbarnoudjbarnoud added this to the 2.0 milestone Jun 5, 2021
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sorry it took so long to re-review.

Couple of questions and some docs changes for pdb/mmtf

Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/MMTFParser.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py
Comment threadtestsuite/MDAnalysisTests/core/test_copying.py
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@lilyminium if you can give a yea/nay to my review comments we can aim to merge this.

@lilyminium
lilyminiumforce-pushed the alias-bfactor branch 2 times, most recently from 173f09c to 89072afCompareJuly 19, 2021 13:14
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lgtm - please do merge whenever

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minor doc issues that should be corrected, please

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py Outdated
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@orbeckst is this good to merge now?

@IAlibay
IAlibay merged commit 09f50ec into MDAnalysis:developAug 12, 2021
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🎉 one step closer to a 2.0 release!

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Alias tempfactor & bfactors

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Force GitHub README to respect dark mode\n(function() {\n var style = document.createElement('style');\n style.textContent = '\n .markdown-body {\n color-scheme: dark light;\n }\n .markdown-body pre { background: #161b22 !important; }\n .markdown-body code { background: rgba(110, 118, 129, 0.4) !important; }\n .markdown-body table th, .markdown-body table td { border-color: #30363d !important; }\n .markdown-body img { background: #0d1117; }\n .markdown-body blockquote { border-left-color: #8b949e; }\n .markdown-body hr { border-color: #30363d; }\n ';\n document.head.appendChild(style);\n})();", "GitHub Dark Mode README Fix"); } } catch(__e) { console.warn('[Userscript:GitHub Dark Mode README Fix]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
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Alias bfactor to tempfactor - #3345

Merged
IAlibay merged 11 commits into
MDAnalysis:developfrom
lilyminium:alias-bfactor
Aug 12, 2021
Merged

Alias bfactor to tempfactor#3345
IAlibay merged 11 commits into
MDAnalysis:developfrom
lilyminium:alias-bfactor

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@lilyminiumlilyminium commented May 31, 2021•
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Fixes#1901

Changes made in this Pull Request:

  • Aliases bfactor to tempfactorwith some abstract-ish machinery (aliases) in case we do this again in the future.
  • Added deprecation warning on access

I forget, did we want to warn people that this attribute now has 2 names?

I kept most of the mentions of bfactor in the tests the same to make sure we're not altering behaviour.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@pep8speaks

pep8speaks commented May 31, 2021•
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Hello @lilyminium! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 161:80: E501 line too long (91 > 79 characters)

Comment last updated at 2021-08-01 17:02:38 UTC

IAlibay
IAlibay reviewed Jun 1, 2021
View reviewed changes
Comment threadpackage/MDAnalysis/core/topologyattrs.py
IAlibay
IAlibay reviewed Jun 1, 2021
View reviewed changes
Comment threadpackage/CHANGELOG Outdated
Comment threadpackage/MDAnalysis/core/topologyattrs.py Outdated
@codecov

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Codecov Report

Merging #3345 (b82ba6e) into develop (1e31180) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@ Coverage Diff @@## develop #3345 +/- ##
========================================
Coverage 93.62% 93.62% ========================================
Files 176 176 Lines 22835 22848 +13 Branches 3224 3224 ========================================
+ Hits 21379 21392 +13 
Misses 1405 1405 Partials 51 51
Impacted FilesCoverage Δ
package/MDAnalysis/converters/RDKit.py98.06% <ø> (-0.02%)⬇️
package/MDAnalysis/topology/PDBParser.py100.00% <ø> (ø)
package/MDAnalysis/topology/__init__.py100.00% <ø> (ø)
package/MDAnalysis/core/topologyattrs.py96.77% <100.00%> (+0.05%)⬆️
package/MDAnalysis/core/universe.py97.98% <100.00%> (-0.02%)⬇️
package/MDAnalysis/topology/MMTFParser.py98.07% <100.00%> (ø)

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 1e31180...b82ba6e. Read the comment docs.

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Couple of small comments.

Comment threadpackage/CHANGELOG
Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

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This should be documented somewhere.

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I'm not sure we really document all the topology attributes anywhere. I added it as a docstring to the bfactor/s properties?

Edit: and I'll update the user guide

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

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in __init__.py, but I think that might firstly be woefully out of date, and secondly never mentioned bfactors to start off with :p

Comment threadtestsuite/MDAnalysisTests/core/test_universe.py Outdated
@lilyminiumlilyminium mentioned this pull request Jun 3, 2021
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sorry it took so long to re-review.

Couple of questions and some docs changes for pdb/mmtf

Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/MMTFParser.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py
Comment threadtestsuite/MDAnalysisTests/core/test_copying.py
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@lilyminium if you can give a yea/nay to my review comments we can aim to merge this.

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lilyminiumforce-pushed the alias-bfactor branch 2 times, most recently from 173f09c to 89072afCompareJuly 19, 2021 13:14
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lgtm - please do merge whenever

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minor doc issues that should be corrected, please

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py Outdated
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@orbeckst is this good to merge now?

@IAlibay
IAlibay merged commit 09f50ec into MDAnalysis:developAug 12, 2021
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🎉 one step closer to a 2.0 release!

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Alias tempfactor & bfactors

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Highlight search terms from Google/DuckDuckGo/Bing referrer\n(function() {\n var ref = document.referrer;\n var terms = [];\n \n if (ref.includes('google.com') || ref.includes('duckduckgo.com') || ref.includes('bing.com')) {\n var url = new URL(ref);\n var q = url.searchParams.get('q') || url.searchParams.get('p');\n if (q) {\n terms = q.split(/\\s+/).filter(function(t) { return t.length \u003e 2; });\n }\n }\n \n if (terms.length === 0) return;\n \n var style = document.createElement('style');\n style.textContent = '.userscript-highlight { background: #fbbf24; color: #1a1a2e; padding: 1px 3px; border-radius: 2px; }';\n document.head.appendChild(style);\n \n function highlight(node) {\n if (node.nodeType === 3) { // text node\n var text = node.textContent;\n var found = false;\n terms.forEach(function(term) {\n var regex = new RegExp('(' + term.replace(/[.*+?^${}()|[\\]\\\\]/g, '\\\\') + ')', 'gi');\n if (regex.test(text)) {\n found = true;\n var frag = document.createDocumentFragment();\n var parts = text.split(regex);\n parts.forEach(function(part, i) {\n if (i % 2 === 0) {\n frag.appendChild(document.createTextNode(part));\n } else {\n var span = document.createElement('span');\n span.className = 'userscript-highlight';\n span.textContent = part;\n frag.appendChild(span);\n }\n });\n node.parentNode.replaceChild(frag, node);\n }\n });\n } else if (node.nodeType === 1 && node.childNodes) { // element\n var skipTags = ['SCRIPT', 'STYLE', 'NOSCRIPT', 'TEXTAREA', 'INPUT', 'SELECT'];\n if (!skipTags.includes(node.tagName)) {\n Array.from(node.childNodes).forEach(highlight);\n }\n }\n }\n \n highlight(document.body);\n \n // Re-highlight on dynamic content\n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1 || node.nodeType === 3) highlight(node);\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Highlight Search Terms"); } } catch(__e) { console.warn('[Userscript:Highlight Search Terms]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
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Alias bfactor to tempfactor - #3345

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lilyminium:alias-bfactor
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Alias bfactor to tempfactor#3345
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@lilyminiumlilyminium commented May 31, 2021•
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Fixes#1901

Changes made in this Pull Request:

  • Aliases bfactor to tempfactorwith some abstract-ish machinery (aliases) in case we do this again in the future.
  • Added deprecation warning on access

I forget, did we want to warn people that this attribute now has 2 names?

I kept most of the mentions of bfactor in the tests the same to make sure we're not altering behaviour.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@pep8speaks

pep8speaks commented May 31, 2021•
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Hello @lilyminium! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 161:80: E501 line too long (91 > 79 characters)

Comment last updated at 2021-08-01 17:02:38 UTC

IAlibay
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Comment threadpackage/MDAnalysis/core/topologyattrs.py
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Comment threadpackage/MDAnalysis/core/topologyattrs.py Outdated
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Codecov Report

Merging #3345 (b82ba6e) into develop (1e31180) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@ Coverage Diff @@## develop #3345 +/- ##
========================================
Coverage 93.62% 93.62% ========================================
Files 176 176 Lines 22835 22848 +13 Branches 3224 3224 ========================================
+ Hits 21379 21392 +13 
Misses 1405 1405 Partials 51 51
Impacted FilesCoverage Δ
package/MDAnalysis/converters/RDKit.py98.06% <ø> (-0.02%)⬇️
package/MDAnalysis/topology/PDBParser.py100.00% <ø> (ø)
package/MDAnalysis/topology/__init__.py100.00% <ø> (ø)
package/MDAnalysis/core/topologyattrs.py96.77% <100.00%> (+0.05%)⬆️
package/MDAnalysis/core/universe.py97.98% <100.00%> (-0.02%)⬇️
package/MDAnalysis/topology/MMTFParser.py98.07% <100.00%> (ø)

Continue to review full report at Codecov.

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Δ = absolute <relative> (impact), ø = not affected, ? = missing data
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@lilyminium
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Couple of small comments.

Comment threadpackage/CHANGELOG
Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

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This should be documented somewhere.

@lilyminiumlilyminiumJun 3, 2021•
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I'm not sure we really document all the topology attributes anywhere. I added it as a docstring to the bfactor/s properties?

Edit: and I'll update the user guide

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

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in __init__.py, but I think that might firstly be woefully out of date, and secondly never mentioned bfactors to start off with :p

Comment threadtestsuite/MDAnalysisTests/core/test_universe.py Outdated
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sorry it took so long to re-review.

Couple of questions and some docs changes for pdb/mmtf

Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/MMTFParser.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py
Comment threadtestsuite/MDAnalysisTests/core/test_copying.py
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@lilyminium if you can give a yea/nay to my review comments we can aim to merge this.

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lgtm - please do merge whenever

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minor doc issues that should be corrected, please

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py Outdated
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@orbeckst is this good to merge now?

@IAlibay
IAlibay merged commit 09f50ec into MDAnalysis:developAug 12, 2021
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🎉 one step closer to a 2.0 release!

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Alias tempfactor & bfactors

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Strip utm_, fbclid, gclid, etc. from all links on page\n(function() {\n var trackingParams = ['utm_source', 'utm_medium', 'utm_campaign', 'utm_term', 'utm_content',\n 'fbclid', 'gclid', 'dclid', 'msclkid', 'yclid',\n 'ref', 'ref_src', 'source', 'medium', 'campaign'];\n \n function cleanUrl(url) {\n try {\n var u = new URL(url, window.location.origin);\n var changed = false;\n trackingParams.forEach(function(p) {\n if (u.searchParams.has(p)) {\n u.searchParams.delete(p);\n changed = true;\n }\n });\n return changed ? u.toString() : url;\n } catch (e) {\n return url;\n }\n }\n \n function cleanLinks() {\n document.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n \n cleanLinks();\n \n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1) {\n if (node.tagName === 'A') cleanLinks();\n node.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Remove Tracking Parameters from Links"); } } catch(__e) { console.warn('[Userscript:Remove Tracking Parameters from Links]', __e); } })(); (function(){ try { var __m = "youtube.com"; var __re = new RegExp('^' + "youtube\\.com" + '
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Alias bfactor to tempfactor - #3345

Merged
IAlibay merged 11 commits into
MDAnalysis:developfrom
lilyminium:alias-bfactor
Aug 12, 2021
Merged

Alias bfactor to tempfactor#3345
IAlibay merged 11 commits into
MDAnalysis:developfrom
lilyminium:alias-bfactor

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@lilyminiumlilyminium commented May 31, 2021•
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Fixes#1901

Changes made in this Pull Request:

  • Aliases bfactor to tempfactorwith some abstract-ish machinery (aliases) in case we do this again in the future.
  • Added deprecation warning on access

I forget, did we want to warn people that this attribute now has 2 names?

I kept most of the mentions of bfactor in the tests the same to make sure we're not altering behaviour.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@pep8speaks

pep8speaks commented May 31, 2021•
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Hello @lilyminium! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 161:80: E501 line too long (91 > 79 characters)

Comment last updated at 2021-08-01 17:02:38 UTC

IAlibay
IAlibay reviewed Jun 1, 2021
View reviewed changes
Comment threadpackage/MDAnalysis/core/topologyattrs.py
IAlibay
IAlibay reviewed Jun 1, 2021
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Comment threadpackage/CHANGELOG Outdated
Comment threadpackage/MDAnalysis/core/topologyattrs.py Outdated
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Codecov Report

Merging #3345 (b82ba6e) into develop (1e31180) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@ Coverage Diff @@## develop #3345 +/- ##
========================================
Coverage 93.62% 93.62% ========================================
Files 176 176 Lines 22835 22848 +13 Branches 3224 3224 ========================================
+ Hits 21379 21392 +13 
Misses 1405 1405 Partials 51 51
Impacted FilesCoverage Δ
package/MDAnalysis/converters/RDKit.py98.06% <ø> (-0.02%)⬇️
package/MDAnalysis/topology/PDBParser.py100.00% <ø> (ø)
package/MDAnalysis/topology/__init__.py100.00% <ø> (ø)
package/MDAnalysis/core/topologyattrs.py96.77% <100.00%> (+0.05%)⬆️
package/MDAnalysis/core/universe.py97.98% <100.00%> (-0.02%)⬇️
package/MDAnalysis/topology/MMTFParser.py98.07% <100.00%> (ø)

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 1e31180...b82ba6e. Read the comment docs.

@lilyminium
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Couple of small comments.

Comment threadpackage/CHANGELOG
Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

@IAlibayIAlibayJun 2, 2021

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This should be documented somewhere.

@lilyminiumlilyminiumJun 3, 2021•
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I'm not sure we really document all the topology attributes anywhere. I added it as a docstring to the bfactor/s properties?

Edit: and I'll update the user guide

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

@lilyminiumlilyminiumJul 19, 2021

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in __init__.py, but I think that might firstly be woefully out of date, and secondly never mentioned bfactors to start off with :p

Comment threadtestsuite/MDAnalysisTests/core/test_universe.py Outdated
@lilyminiumlilyminium mentioned this pull request Jun 3, 2021
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@jbarnoudjbarnoud added this to the 2.0 milestone Jun 5, 2021
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sorry it took so long to re-review.

Couple of questions and some docs changes for pdb/mmtf

Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/MMTFParser.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py
Comment threadtestsuite/MDAnalysisTests/core/test_copying.py
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@lilyminium if you can give a yea/nay to my review comments we can aim to merge this.

@lilyminium
lilyminiumforce-pushed the alias-bfactor branch 2 times, most recently from 173f09c to 89072afCompareJuly 19, 2021 13:14
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lgtm - please do merge whenever

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minor doc issues that should be corrected, please

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py Outdated
@IAlibay

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@orbeckst is this good to merge now?

@IAlibay
IAlibay merged commit 09f50ec into MDAnalysis:developAug 12, 2021
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🎉 one step closer to a 2.0 release!

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Alias tempfactor & bfactors

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Auto-enable theater mode on YouTube\n(function() {\n function tryTheater() {\n var btn = document.querySelector('button[aria-label=\"Theater mode\"], ytd-player #player button[title=\"Theater mode\"]');\n if (btn && !btn.classList.contains('activated')) {\n btn.click();\n }\n }\n \n // Try immediately\n tryTheater();\n \n // Try after navigation (SPA)\n var lastUrl = location.href;\n setInterval(function() {\n if (location.href !== lastUrl) {\n lastUrl = location.href;\n setTimeout(tryTheater, 500);\n }\n }, 1000);\n \n // Also try on player load\n var observer = new MutationObserver(tryTheater);\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "YouTube Theater Mode Default"); } } catch(__e) { console.warn('[Userscript:YouTube Theater Mode Default]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
Skip to content

Alias bfactor to tempfactor - #3345

Merged
IAlibay merged 11 commits into
MDAnalysis:developfrom
lilyminium:alias-bfactor
Aug 12, 2021
Merged

Alias bfactor to tempfactor#3345
IAlibay merged 11 commits into
MDAnalysis:developfrom
lilyminium:alias-bfactor

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@lilyminiumlilyminium commented May 31, 2021•
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Fixes#1901

Changes made in this Pull Request:

  • Aliases bfactor to tempfactorwith some abstract-ish machinery (aliases) in case we do this again in the future.
  • Added deprecation warning on access

I forget, did we want to warn people that this attribute now has 2 names?

I kept most of the mentions of bfactor in the tests the same to make sure we're not altering behaviour.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@pep8speaks

pep8speaks commented May 31, 2021•
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Hello @lilyminium! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 161:80: E501 line too long (91 > 79 characters)

Comment last updated at 2021-08-01 17:02:38 UTC

IAlibay
IAlibay reviewed Jun 1, 2021
View reviewed changes
Comment threadpackage/MDAnalysis/core/topologyattrs.py
IAlibay
IAlibay reviewed Jun 1, 2021
View reviewed changes
Comment threadpackage/CHANGELOG Outdated
Comment threadpackage/MDAnalysis/core/topologyattrs.py Outdated
@codecov

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Codecov Report

Merging #3345 (b82ba6e) into develop (1e31180) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@ Coverage Diff @@## develop #3345 +/- ##
========================================
Coverage 93.62% 93.62% ========================================
Files 176 176 Lines 22835 22848 +13 Branches 3224 3224 ========================================
+ Hits 21379 21392 +13 
Misses 1405 1405 Partials 51 51
Impacted FilesCoverage Δ
package/MDAnalysis/converters/RDKit.py98.06% <ø> (-0.02%)⬇️
package/MDAnalysis/topology/PDBParser.py100.00% <ø> (ø)
package/MDAnalysis/topology/__init__.py100.00% <ø> (ø)
package/MDAnalysis/core/topologyattrs.py96.77% <100.00%> (+0.05%)⬆️
package/MDAnalysis/core/universe.py97.98% <100.00%> (-0.02%)⬇️
package/MDAnalysis/topology/MMTFParser.py98.07% <100.00%> (ø)

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 1e31180...b82ba6e. Read the comment docs.

@lilyminium
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Couple of small comments.

Comment threadpackage/CHANGELOG
Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

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This should be documented somewhere.

@lilyminiumlilyminiumJun 3, 2021•
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I'm not sure we really document all the topology attributes anywhere. I added it as a docstring to the bfactor/s properties?

Edit: and I'll update the user guide

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

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in __init__.py, but I think that might firstly be woefully out of date, and secondly never mentioned bfactors to start off with :p

Comment threadtestsuite/MDAnalysisTests/core/test_universe.py Outdated
@lilyminiumlilyminium mentioned this pull request Jun 3, 2021
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@jbarnoudjbarnoud added this to the 2.0 milestone Jun 5, 2021
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sorry it took so long to re-review.

Couple of questions and some docs changes for pdb/mmtf

Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/MMTFParser.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py
Comment threadtestsuite/MDAnalysisTests/core/test_copying.py
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@lilyminium if you can give a yea/nay to my review comments we can aim to merge this.

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lgtm - please do merge whenever

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minor doc issues that should be corrected, please

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py Outdated
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@orbeckst is this good to merge now?

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IAlibay merged commit 09f50ec into MDAnalysis:developAug 12, 2021
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🎉 one step closer to a 2.0 release!

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Alias tempfactor & bfactors

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Remove or un-stick sticky/fixed headers that block content\n(function() {\n function unstick() {\n document.querySelectorAll('header, nav, [role=\"banner\"], .header, .navbar, .sticky, .fixed-top, [style*=\"position: fixed\"], [style*=\"position:sticky\"]').forEach(function(el) {\n if (el.style.position === 'fixed' || el.style.position === 'sticky' || \n getComputedStyle(el).position === 'fixed' || getComputedStyle(el).position === 'sticky') {\n el.style.position = 'static';\n el.style.top = 'auto';\n el.style.zIndex = 'auto';\n }\n });\n }\n \n unstick();\n \n var observer = new MutationObserver(unstick);\n observer.observe(document.body, { childList: true, subtree: true, attributes: true, attributeFilter: ['style', 'class'] });\n})();", "Kill Sticky Headers"); } } catch(__e) { console.warn('[Userscript:Kill Sticky Headers]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
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Alias bfactor to tempfactor - #3345

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Alias bfactor to tempfactor#3345
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@lilyminiumlilyminium commented May 31, 2021•
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Fixes#1901

Changes made in this Pull Request:

  • Aliases bfactor to tempfactorwith some abstract-ish machinery (aliases) in case we do this again in the future.
  • Added deprecation warning on access

I forget, did we want to warn people that this attribute now has 2 names?

I kept most of the mentions of bfactor in the tests the same to make sure we're not altering behaviour.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@pep8speaks

pep8speaks commented May 31, 2021•
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Hello @lilyminium! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 161:80: E501 line too long (91 > 79 characters)

Comment last updated at 2021-08-01 17:02:38 UTC

IAlibay
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Comment threadpackage/MDAnalysis/core/topologyattrs.py
IAlibay
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Comment threadpackage/CHANGELOG Outdated
Comment threadpackage/MDAnalysis/core/topologyattrs.py Outdated
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Codecov Report

Merging #3345 (b82ba6e) into develop (1e31180) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@ Coverage Diff @@## develop #3345 +/- ##
========================================
Coverage 93.62% 93.62% ========================================
Files 176 176 Lines 22835 22848 +13 Branches 3224 3224 ========================================
+ Hits 21379 21392 +13 
Misses 1405 1405 Partials 51 51
Impacted FilesCoverage Δ
package/MDAnalysis/converters/RDKit.py98.06% <ø> (-0.02%)⬇️
package/MDAnalysis/topology/PDBParser.py100.00% <ø> (ø)
package/MDAnalysis/topology/__init__.py100.00% <ø> (ø)
package/MDAnalysis/core/topologyattrs.py96.77% <100.00%> (+0.05%)⬆️
package/MDAnalysis/core/universe.py97.98% <100.00%> (-0.02%)⬇️
package/MDAnalysis/topology/MMTFParser.py98.07% <100.00%> (ø)

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
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Couple of small comments.

Comment threadpackage/CHANGELOG
Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

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This should be documented somewhere.

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I'm not sure we really document all the topology attributes anywhere. I added it as a docstring to the bfactor/s properties?

Edit: and I'll update the user guide

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

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in __init__.py, but I think that might firstly be woefully out of date, and secondly never mentioned bfactors to start off with :p

Comment threadtestsuite/MDAnalysisTests/core/test_universe.py Outdated
@lilyminiumlilyminium mentioned this pull request Jun 3, 2021
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sorry it took so long to re-review.

Couple of questions and some docs changes for pdb/mmtf

Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/MMTFParser.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py
Comment threadtestsuite/MDAnalysisTests/core/test_copying.py
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@lilyminium if you can give a yea/nay to my review comments we can aim to merge this.

@lilyminium
lilyminiumforce-pushed the alias-bfactor branch 2 times, most recently from 173f09c to 89072afCompareJuly 19, 2021 13:14
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lgtm - please do merge whenever

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minor doc issues that should be corrected, please

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py Outdated
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@orbeckst is this good to merge now?

@IAlibay
IAlibay merged commit 09f50ec into MDAnalysis:developAug 12, 2021
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🎉 one step closer to a 2.0 release!

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Alias tempfactor & bfactors

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, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Universal Dark Mode - works on any site\n(function() {\n var enabled = true;\n \n function applyDarkMode() {\n if (!enabled) return;\n \n // Create style element if it doesn't exist\n var style = document.getElementById('universal-dark-mode-style');\n if (!style) {\n style = document.createElement('style');\n style.id = 'universal-dark-mode-style';\n document.head.appendChild(style);\n }\n \n // Dark mode CSS - inverts colors but preserves images/video\n style.textContent = '\n /* Invert everything except media */\n html {\n filter: invert(1) hue-rotate(180deg) !important;\n background: #1a1a2e !important;\n }\n \n /* Restore images, videos, iframes, canvas */\n img, video, iframe, canvas, svg, picture, [style*=\"background-image\"] {\n filter: invert(1) hue-rotate(180deg) !important;\n }\n \n /* Preserve specific elements that should not be inverted */\n .no-dark-mode, .no-dark-mode *,\n [data-theme=\"light\"], [data-theme=\"light\"],\n .ace_editor, .ace_editor *,\n .CodeMirror, .CodeMirror *,\n .monaco-editor, .monaco-editor *,\n .markdown-body pre, .markdown-body pre *,\n .highlight, .highlight *,\n pre code, pre code * {\n filter: none !important;\n }\n \n /* Fix common UI elements */\n .modal, .popup, .dropdown-menu, .tooltip, .popover {\n filter: invert(1) hue-rotate(180deg) !important;\n background: #2d2d44 !important;\n border-color: #444 !important;\n }\n \n /* Scrollbars */\n ::-webkit-scrollbar { background: #1a1a2e !important; }\n ::-webkit-scrollbar-thumb { background: #444 !important; }\n ::-webkit-scrollbar-thumb:hover { background: #555 !important; }\n \n /* Selection */\n ::selection { background: #4ecdc4 !important; color: #1a1a2e !important; }\n ::-moz-selection { background: #4ecdc4 !important; color: #1a1a2e !important; }\n ';\n }\n \n function removeDarkMode() {\n var style = document.getElementById('universal-dark-mode-style');\n if (style) style.remove();\n }\n \n // Toggle with Alt+Shift+D\n document.addEventListener('keydown', function(e) {\n if (e.altKey && e.shiftKey && e.key === 'D') {\n e.preventDefault();\n enabled = !enabled;\n if (enabled) {\n applyDarkMode();\n console.log('[Universal Dark Mode] Enabled');\n } else {\n removeDarkMode();\n console.log('[Universal Dark Mode] Disabled');\n }\n }\n });\n \n // Apply on load\n applyDarkMode();\n \n // Re-apply on dynamic content\n var observer = new MutationObserver(function(mutations) {\n if (enabled && !document.getElementById('universal-dark-mode-style')) {\n applyDarkMode();\n }\n });\n observer.observe(document.head, { childList: true });\n \n console.log('[Universal Dark Mode] Loaded - Press Alt+Shift+D to toggle');\n})();", "Universal Dark Mode"); } } catch(__e) { console.warn('[Userscript:Universal Dark Mode]', __e); } })(); })();
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Alias bfactor to tempfactor - #3345

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IAlibay merged 11 commits into
MDAnalysis:developfrom
lilyminium:alias-bfactor
Aug 12, 2021
Merged

Alias bfactor to tempfactor#3345
IAlibay merged 11 commits into
MDAnalysis:developfrom
lilyminium:alias-bfactor

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@lilyminiumlilyminium commented May 31, 2021•
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Fixes#1901

Changes made in this Pull Request:

  • Aliases bfactor to tempfactorwith some abstract-ish machinery (aliases) in case we do this again in the future.
  • Added deprecation warning on access

I forget, did we want to warn people that this attribute now has 2 names?

I kept most of the mentions of bfactor in the tests the same to make sure we're not altering behaviour.

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@pep8speaks

pep8speaks commented May 31, 2021•
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Hello @lilyminium! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 161:80: E501 line too long (91 > 79 characters)

Comment last updated at 2021-08-01 17:02:38 UTC

IAlibay
IAlibay reviewed Jun 1, 2021
View reviewed changes
Comment threadpackage/MDAnalysis/core/topologyattrs.py
IAlibay
IAlibay reviewed Jun 1, 2021
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Comment threadpackage/CHANGELOG Outdated
Comment threadpackage/MDAnalysis/core/topologyattrs.py Outdated
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Codecov Report

Merging #3345 (b82ba6e) into develop (1e31180) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@ Coverage Diff @@## develop #3345 +/- ##
========================================
Coverage 93.62% 93.62% ========================================
Files 176 176 Lines 22835 22848 +13 Branches 3224 3224 ========================================
+ Hits 21379 21392 +13 
Misses 1405 1405 Partials 51 51
Impacted FilesCoverage Δ
package/MDAnalysis/converters/RDKit.py98.06% <ø> (-0.02%)⬇️
package/MDAnalysis/topology/PDBParser.py100.00% <ø> (ø)
package/MDAnalysis/topology/__init__.py100.00% <ø> (ø)
package/MDAnalysis/core/topologyattrs.py96.77% <100.00%> (+0.05%)⬆️
package/MDAnalysis/core/universe.py97.98% <100.00%> (-0.02%)⬇️
package/MDAnalysis/topology/MMTFParser.py98.07% <100.00%> (ø)

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 1e31180...b82ba6e. Read the comment docs.

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Couple of small comments.

Comment threadpackage/CHANGELOG
Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

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This should be documented somewhere.

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I'm not sure we really document all the topology attributes anywhere. I added it as a docstring to the bfactor/s properties?

Edit: and I'll update the user guide

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

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in __init__.py, but I think that might firstly be woefully out of date, and secondly never mentioned bfactors to start off with :p

Comment threadtestsuite/MDAnalysisTests/core/test_universe.py Outdated
@lilyminiumlilyminium mentioned this pull request Jun 3, 2021
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sorry it took so long to re-review.

Couple of questions and some docs changes for pdb/mmtf

Comment threadpackage/MDAnalysis/core/topologyattrs.py


# TODO: remove bfactors in 3.0
BFACTOR_WARNING = ("The bfactor topology attribute is only "

@IAlibayIAlibayJun 24, 2021

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Yeah that sounds reasonable, for some reason I thought we had a big table somewhere, but maybe I'm getting confused with something else.

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/MMTFParser.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py
Comment threadtestsuite/MDAnalysisTests/core/test_copying.py
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@lilyminium if you can give a yea/nay to my review comments we can aim to merge this.

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lilyminiumforce-pushed the alias-bfactor branch 2 times, most recently from 173f09c to 89072afCompareJuly 19, 2021 13:14
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lgtm - please do merge whenever

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minor doc issues that should be corrected, please

Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/core/topologyattrs.py
Comment threadpackage/MDAnalysis/topology/PDBParser.py Outdated
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@orbeckst is this good to merge now?

@IAlibay
IAlibay merged commit 09f50ec into MDAnalysis:developAug 12, 2021
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🎉 one step closer to a 2.0 release!

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Alias tempfactor & bfactors

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