From 32c05975239a501aa0d13890c4b655b887515868 Mon Sep 17 00:00:00 2001 From: Jannik Buhr Date: Tue, 16 Aug 2022 11:01:46 +0200 Subject: [PATCH 1/2] add example files for volumes --- www/density.cube | 11216 +++++++++++++++++++++++++++++++++++++++++++++ www/traj.xyz | 192 + 2 files changed, 11408 insertions(+) create mode 100644 www/density.cube create mode 100644 www/traj.xyz diff --git a/www/density.cube b/www/density.cube new file mode 100644 index 0000000..3f9cfcc --- /dev/null +++ b/www/density.cube @@ -0,0 +1,11216 @@ +Electron density in real space (e/Bohr^3) +PySCF Version: 2.0.1 Date: Sat Aug 13 18:05:43 2022 + 10 -6.830305 -5.387385 -5.203043 + 40 0.355417 0.000000 0.000000 + 40 0.000000 0.272962 0.000000 + 40 0.000000 0.000000 0.280068 + 6 0.000000 -2.053471 -0.462416 -0.564423 + 6 0.000000 0.129560 0.341946 1.106189 + 6 0.000000 2.567703 0.276108 -0.355382 + 8 0.000000 4.030975 2.070989 -0.472280 + 1 0.000000 -1.778667 -2.387385 -1.272957 + 1 0.000000 -3.830305 -0.408578 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+C -1.08135 -0.33332 -0.27121 +C 0.06904 0.25525 0.53352 +C 1.37738 0.17409 -0.20707 +O 2.40008 0.58977 0.27913 +H -0.92213 -1.39536 -0.49409 +H -2.02893 -0.25959 0.27801 +H -1.22250 0.18986 -1.22477 +H -0.13653 1.31438 0.80017 +H 0.16960 -0.25911 1.51340 +H 1.37534 -0.27597 -1.20709 +10 + +C -1.08137 -0.33318 -0.27127 +C 0.06899 0.25540 0.53337 +C 1.37746 0.17364 -0.20690 +O 2.39997 0.59016 0.27900 +H -0.92139 -1.39477 -0.49565 +H -2.02867 -0.26105 0.27869 +H -1.22367 0.19112 -1.22406 +H -0.13631 1.31474 0.79962 +H 0.16925 -0.25852 1.51356 +H 1.37572 -0.27755 -1.20636 From 14274b598afd2136e41ac54a4ee40facc58f75b8 Mon Sep 17 00:00:00 2001 From: Jannik Buhr Date: Tue, 16 Aug 2022 11:14:55 +0200 Subject: [PATCH 2/2] add mol-volume shortcut --- _extensions/molstar/molstar.lua | 52 +++++++++++++++++--- index.html | 52 +++++++++++++------- index.qmd | 8 +++ index_files/libs/bootstrap/bootstrap.min.css | 4 +- 4 files changed, 89 insertions(+), 27 deletions(-) diff --git a/_extensions/molstar/molstar.lua b/_extensions/molstar/molstar.lua index 68da28f..664bed9 100644 --- a/_extensions/molstar/molstar.lua +++ b/_extensions/molstar/molstar.lua @@ -123,11 +123,13 @@ local function createViewer(args) local subs = { appId = args.appId, url = args.url, + urlExtension = args.urlExtension, pdb = args.pdbId, trajUrl = args.trajUrl, trajExtension = args.trajExtension, + volumeUrl = args.volumeUrl, + volumeExtension = args.volumeExtension, data = args.data, - fileExtension = args.fileExtension, options = mergeMolstarOptions(args.userOptions) } @@ -141,7 +143,7 @@ local function createViewer(args) end if args.data then -- if we have embedded data, use it - viewerFunction = 'viewer.loadStructureFromData(`${data}`, format="${fileExtension}");' + viewerFunction = 'viewer.loadStructureFromData(`${data}`, format="${urlExtension}");' elseif args.pdbId then -- fetch from rcsb pdbb if an ID is given viewerFunction = 'viewer.loadPdb("${pdb}");' elseif args.url and args.trajUrl then -- load topology + trajectory if both are given @@ -149,7 +151,7 @@ local function createViewer(args) viewer.loadTrajectory( { model: { - kind: "model-url", url: "${url}", format: "${fileExtension}" + kind: "model-url", url: "${url}", format: "${urlExtension}" }, coordinates: { kind: "coordinates-url", url: "${trajUrl}", @@ -158,8 +160,22 @@ local function createViewer(args) } ); ]] + elseif args.volumeUrl and args.volumeExtension then + viewerFunction = [[ + viewer.loadStructureFromUrl("${url}", "${urlExtension}") + viewer.loadVolumeFromUrl( + {url: "${volumeUrl}", + format: "${volumeExtension}", + isBinary: false}, + [{type: "absolute", + alpha: 1, + value: 0.001, + } + ] + ); + ]] else -- otherwise read from url (local or remote) - viewerFunction = 'viewer.loadStructureFromUrl("${url}", format="${fileExtension}");' + viewerFunction = 'viewer.loadStructureFromUrl("${url}", format="${urlExtension}");' end return f(wrapper(viewerFunction), subs) @@ -193,7 +209,7 @@ return { local url = pandoc.utils.stringify(args[1]) local appId = 'app-' .. url - local fileExtension = fileExt(url) + local urlExtension = fileExt(url) local molstarMeta = pandoc.utils.stringify(meta['molstar']) local pdbContent @@ -205,7 +221,7 @@ return { appId = appId, url = url, data = pdbContent, - fileExtension = fileExtension, + urlExtension = urlExtension, userOptions = kwargs }) end, @@ -225,9 +241,31 @@ return { appId = appId, url = url, trajUrl = trajUrl, - fileExtension = fileExt(url), + urlExtension = fileExt(url), trajExtension = fileExt(trajUrl), userOptions = kwargs }) end, + + ['mol-volume'] = function(args, kwargs) + if not quarto.doc.isFormat("html:js") then + return pandoc.Null() + end + + addDependencies() + + local url = pandoc.utils.stringify(args[1]) + local volumeUrl = pandoc.utils.stringify(args[2]) + local appId = 'app-' .. url .. volumeUrl + + return pandoc.RawBlock('html', createViewer { + appId = appId, + url = url, + volumeUrl = volumeUrl, + urlExtension = fileExt(url), + volumeExtension = fileExt(volumeUrl), + userOptions = kwargs + }) + end, + } diff --git a/index.html b/index.html index dbd8396..249de6e 100644 --- a/index.html +++ b/index.html @@ -11,15 +11,10 @@