PTEROSOR/QUESTDB_website
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scemama 2020-12-07 14:42:48 +00:00
parent 631010c055
commit d2db09eb1d
1 changed files with 4 additions and 4 deletions
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dataset/index.html
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@ -59,7 +59,7 @@
"headline": "Dataset", "headline": "Dataset",
"description" : "function adjustSticky() { const height = $(\u0022nav\u0022).height() $(\u0022thead.sticky tr th \u0022).css(\u0022top\u0022, height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); $(\u0022input[type=\u0027checkbox\u0027]\u0022).trigger(\u0022change\u0022) $(\u0022input[type=\u0027number\u0027].range\u0022).trigger(\u0022change\u0022) adjustSticky(); $(window).resize(adjustSticky) var slist = $(\u0022#SelectList\u0022) getAllSelect().each(function () { $(\u0022\u0022).text($(\u0027label[for=\u0022\u0027 \u002b $(this).attr(\u0027id\u0027) \u002b \u0027\u0022]\u0027).text()).appendTo(slist) }) $(\u0027[data-needbrowser],[data-neednotbrowser]\u0027).each(function () { function test(key, value) { switch (key) { case \u0022", "description" : "function adjustSticky() { const height = $(\u0022nav\u0022).height() $(\u0022thead.sticky tr th \u0022).css(\u0022top\u0022, height) } window.onload = async () = { window.browser = bowser.getParser(window.navigator.userAgent); $(\u0022input[type=\u0027checkbox\u0027]\u0022).trigger(\u0022change\u0022) $(\u0022input[type=\u0027number\u0027].range\u0022).trigger(\u0022change\u0022) adjustSticky(); $(window).resize(adjustSticky) var slist = $(\u0022#SelectList\u0022) getAllSelect().each(function () { $(\u0022\u0022).text($(\u0027label[for=\u0022\u0027 \u002b $(this).attr(\u0027id\u0027) \u002b \u0027\u0022]\u0027).text()).appendTo(slist) }) $(\u0027[data-needbrowser],[data-neednotbrowser]\u0027).each(function () { function test(key, value) { switch (key) { case \u0022",
"inLanguage" : "en", "inLanguage" : "en",
"wordCount": 2158 , "wordCount": 2159 ,
"datePublished" : "0001-01-01T00:00:00", "datePublished" : "0001-01-01T00:00:00",
"dateModified" : "0001-01-01T00:00:00", "dateModified" : "0001-01-01T00:00:00",
"image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png", "image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
@ -985,13 +985,13 @@ MathJax.Hub.Config({
const molecule =geom.parseMetadata().molecule const molecule =geom.parseMetadata().molecule
if (mols.has(molecule)) { if (mols.has(molecule)) {
if (!geomDic.has(molecule)) { if (!geomDic.has(molecule)) {
geomDic.set(molecule,[]) geomDic.set(molecule,new Set())
} }
geomDic.get(molecule).push(geom.toXYZ()) geomDic.get(molecule).add(geom.toXYZ())
} }
} }
for (const [molecule,geometries] of geomDic) { for (const [molecule,geometries] of geomDic) {
const xyz=geometries.join("\n\n") const xyz=Array.from(geometries).join("\n\n")
var blob=new Blob([xyz],{type: 'chemical/x-xyz'}) var blob=new Blob([xyz],{type: 'chemical/x-xyz'})
zip.file(`${mhchemCE.extract(molecule).toLowerCase().replace(" ","_")}.xyz`,blob) zip.file(`${mhchemCE.extract(molecule).toLowerCase().replace(" ","_")}.xyz`,blob)
} }