---
title: "Multiple dataset"
date: 2019-09-27 16:41
draft: false
---
<link rel="stylesheet" type="text/css" href="/css/modal.css" />
<link rel="stylesheet" type="text/css" href="/css/form.css" />
<link rel="stylesheet" type="text/css" href="/css/table.css" />
<link rel="stylesheet" type="text/css" href="/css/color-emoji-font.css" />
<script src="/js/data.js" type="text/javascript"></script>
<script src="/js/loadAllData.js" type="text/javascript"></script>
<script src="/js/getFullDataPath.js" type="text/javascript"></script>
<script src="/js/getTextFromFile.js" type="text/javascript"></script>
<script src="/js/trueTypeOf.js" type="text/javascript"></script>
<script src="/js/uniq.js"></script>
<script src="/js/processingIndicator.js"></script>
<script src="/js/noNan.js"></script>
<script src="/js/websiteFile.js"></script>
<script src="/js/getSets.js"></script>
<script src="https://cdn.rawgit.com/larsgw/citation.js/archive/citation.js/citation-0.4.0-9.js"
  type="text/javascript"></script>
<script src="/js/DOICache.js"></script>
<script src="/js/nestedCheckbox.js"></script>
<script src="/js/selectSelectAll.js"></script>
<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
<script>
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    const LatexInline = ['\\(', '\\)']
    var cbextl = $("#cb_exTypeList")
    var allc = $("#AllowList>li:last-child")
    for (const [name, value] of excitationTypes.All) {
      var description = null
      switch (Number(value)) {
        case Number(excitationTypes.VALENCE):
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          break;
        case Number(excitationTypes.RYDBERG):
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        case Number(excitationTypes.Single):
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        case Number(excitationTypes.Double):
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          break;
        case Number(excitationTypes.Singlet):
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          break;
        case Number(excitationTypes.Triplet):
          description = name.toLowerCase()
          break;
        default:
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          break;
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    }
    await MathJax.typesetPromise();
    delete (cbextl)
    delete (allc)
    window.doiCache = new DOICache()
    await loadFiles()
  }
  async function loadFiles() {
    processingIndicator.isActive = true
    var chks = []
    proms = []
    proms.push(getAbsFilesName().map((f) => VertDataFile.loadAsync(f, VertExcitationKinds.Absorbtion)));
    proms.push(getFluoFilesName().map((f) => VertDataFile.loadAsync(f, VertExcitationKinds.Fluorescence)))
    window.defaultDats = []
    for (const subproms of proms) {
      var sub = await Promise.all(subproms)
      for (mol of uniq(sub.map(d => d.molecule))) {
        submol = sub.filter(d => d.molecule == mol)
        TBE = sub.find((d) => d.method.isTBE)
        for (dat of submol.filter((d) => d !== TBE)) {
          dat.CopyExcitationsTypeFrom(TBE)
        }
      }
      window.defaultDats = window.defaultDats.concat(sub)
    }
    processingIndicator.isActive = false
    await reloadSelect()
  }

  async function reloadSelect() {
    window.dats = window.defaultDats;
    const kinds=new Map([["file_abs", VertExcitationKinds.Absorbtion], ["file_fluo", VertExcitationKinds.Fluorescence]])
    for (const el of $('#form_dat > fieldset > div > input[type="file"')) {
      if (kinds.has(el.name)) {
        for (const f of el.files) {
          const dat=await VertDataFile.loadAsync(f, kinds.get(this.name))
          window.dats.push(dat)
        }
      }
    }
    $('#form_dat > fieldset > div > select,#sel_ref').each(function () {
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        switch ($(this).attr("name")) {
          case "method":
            return d.method.name
            break;
          case "basis":
            return d.method.basis
          case "DOI":
            return d.DOI.string
          default:
            return d[$(this).attr("name")]
            break;
        }
      }))
      var sets = await getSets()
      for (const val of vals) {
        if (val !== null) {
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            value: JSON.stringify(val)
          }).text(($(this).attr("name") === "DOI" && sets.has(val)) ? sets.get(val) : val.toString()).appendTo(this)
        }
      }
    })
    $('#form_dat > input[type="submit"').prop('disabled', false);
    processingIndicator.isActive = false
  }
  async function reloadStat() {
    processingIndicator.isActive = true
    var stb = $("#stat_table > tbody")
    $("#graph_div").empty()
    $(stb).empty()
    var refstr = $("#sel_ref option:selected").val()
    var sdatdic = new Map()
    for (const d of window.filtData) {
      const key = JSON.stringify([d.code, d.method, d.DOI.string])
      if (!(sdatdic.has(key))) {
        sdatdic.set(key, new Map())
      }
      for (const exc of d.excitations) {
        const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.cVertExcitationKind])
        const keydic = sdatdic.get(key)
        if ((!exc.isUnsafe || window.filterParams[0]) && ((exc.type & window.filterParams[1]) !== 0) && ((exc.VertExcitationKind & window.filterParams[2]) !== 0)) {
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            keydic.set(key2, [])
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    var sdic = new Map()
    for (const [key, sdat] of sdatdic) {
      for (const [key2, exval] of sdat) {
        if (!(sdic.has(key))) {
          sdic.set(key, [])
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    sdic.delete(refstr)
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      row = $("<tr/>")
      key = JSON.parse(keystr)
      key.shift()
      Reflect.setPrototypeOf(key[0], method.prototype)
      //Reflect.setPrototypeOf(key[1], DOI.prototype)
      for (const [i, el] of key.entries()) {
        var td = $("<td/>")
        if (i === 1) {
          var publi = doiCache.get(el, true)
          const sets = await getSets()
          if (sets.has(el)) {
            var str = sets.get(el)
            $(td).append(str)
          }
          $("<a/>", {
            href: new DOI(el).url,
            target: "_blank"
          }).html(publi.format('citation', {
            format: 'html',
            lang: 'en-US'
          })).appendTo(td)
        }
        else {
          $(td).text(el)
        }
        $(row).append(td)
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      const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
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      for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) {
        $("<td/>").text(noNanFixed(val, 2)).appendTo(row)
      }
      $(stb).append(row)
      var box = {
        x: noNanVals,
        amean: ss.mean(avals).toFixed(3),
        name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4),
        type: 'box',
        boxmean: 'sd'
      };
      graphdat.push(box)
    }
    var layout = {
      paper_bgcolor: 'rgba(0,0,0,0)',
      plot_bgcolor: 'rgba(0,0,0,0)',
      gap: 0,
      legend: {
        traceorder: 'reversed',
      },
      xaxis: {
        title: {
          text: 'Energy (eV)',
        }
      },
      bgcolor: '#E2E2E2',
      bordercolor: '#FFFFFF',
      borderwidth: 2,
      // autosize: false,
      width: 850,
      height: 500,
      margin: {
        l: 0,
        r: 10,
        b: 15,
        t: 20,
        pad: 0,
      },
    }
    Plotly.newPlot('graph_div', graphdat, layout);
    processingIndicator.isActive = false
  }
  async function reloadContent() {
    window.filterParams = [$("#cb_unsafe").prop("checked"), Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0), Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0)]
    doiCache.clear()
    processingIndicator.isActive = true
    const LatexInline = ['\\(', '\\)']
    window.filtData = window.dats
    $('#form_dat > fieldset > div > select').each(function () {
      const prop = $(this).attr("name")
      const values = $(this).val()
      window.filtData = window.filtData.filter((d) => {
        if (typeof values == "undefined" || values == null) {
          return false
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        var val = null
        switch (prop) {
          case "method":
            val = d.method.name
            break;
          case "basis":
            val = d.method.basis
            break;
          case "DOI":
            val = d.DOI.string
            break;
          default:
            val = d[prop]
            break;
        }
        return values.includes(JSON.stringify(val))
        delete (val)
      })
    })
    await window.doiCache.addRange(window.filtData.map((d) => d.DOI.string))
    $(sel_ref).empty()
    for (const el of uniq(window.filtData.map(d => [d.code, d.method, d.DOI.string]))) {
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        value: JSON.stringify(el)
      }).text(el[1])
      if (el[1].name.includes("TBE")) {
        $(sel_ref).prepend(op)
      }
      else {
        $(sel_ref).append(op)
      }
    }
    $(sel_ref).prop("selectedIndex", 0);
    var data = $("#data")
    $(data).empty();
    if (window.filtData.length > 0) {
      var sets = await getSets()
      for (const doi of doiCache.keys()) {
        paperdata = window.filtData.filter((d) => {
          return d.DOI.string == doi
        })
        var methods = uniq(paperdata.map(d => d.method))
        const sortedMethods = methods.sort((a, b) => {
          if (a.isTBE && !b.isTBE) {
            return -1
          }
          else if (a.isTBE && b.isTBE) {
            if (!a.isCorrectedTBE && b.isCorrectedTBE) {
              return -1
            }
            else {
              return 1
            }
          }
          else if (!a.isTBE && b.isTBE) {
            return 1
          }
          else {
            return 0
          }
        })
        var div = $('<div/>').appendTo(data)
        $("<h1/>").text(sets.get(doi)).appendTo(div)
        var table = $("<table/>").addClass("datatable").appendTo(div)
        var head = $("<tr/>")
        $("<thead/>").append(head).appendTo(table)
        var tbody = $("<tbody/>").appendTo(table)
        head.append(["Molecule", "Transition"].map(x => $("<th/>").text(x)))
        head.append(sortedMethods.map(x => $("<th/>").text(x.toString())))
        datadic = new Map()
        for (const dat of paperdata) {
          const key1 = dat.molecule;
          if (!datadic.has(key1)) {
            datadic.set(key1, new Map())
          }
          const key3 = JSON.stringify(dat.method)
          for (const ex of dat.excitations) {
            Reflect.setPrototypeOf(ex.type, excitationType.prototype)
            if (((window.filterParams[1] & ex.type) !== 0) && ((window.filterParams[2] & ex.VertExcitationKind) !== 0)) {
              const key2 = JSON.stringify([ex.initial, ex.final, ex.type, ex.VertExcitationKind])
              if (!datadic.get(key1).has(key2)) {
                datadic.get(key1).set(key2, new Map())
              }
              datadic.get(key1).get(key2).set(key3, [ex.value, ex.isUnsafe])
            }
          }
        }
        for (const [molecule, moldat] of datadic.entries()) {
          var printmol = true;
          for (const [jsonex, exdat] of moldat.entries()) {
            const ex = JSON.parse(jsonex)
            Reflect.setPrototypeOf(ex[0], state.prototype)
            Reflect.setPrototypeOf(ex[1], state.prototype)
            Reflect.setPrototypeOf(ex[2], excitationType.prototype)
            Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype)
            var tr = $("<tr/>")
            var tdmol = $("<td/>")
            if (printmol) {
              $(tdmol).text(molecule)
              printmol = false
            }
            tr.append(tdmol)
            var Vertkindtext = ""
            if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
              Vertkindtext = String.raw`[${VertExcitationKinds.Fluorescence.LaTeX}]`
            }
            $("<td/>").text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr)
            var entries = Array.from(exdat.entries())
            for (const method of sortedMethods) {
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              kv = entries.find(x => {
                return JSON.stringify(method) == x[0]
              })
              if (kv !== undefined) {
                const [val, unsafe] = kv[1]
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                  td.append($("<div/>", { title: "unsafe value", style: "float: left; font-family: color-emoji;" }).text('⚠'))
                }
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                  td.append($("<s/>").append(val))
                }
                else {
                  td.append(val)
                }
              }
              tr.append(td)
            }
            tbody.append(tr)
          }
        }
      }
      await MathJax.typesetPromise()
    }
    await reloadStat()
  }
  async function submitdat() {
    window.onbeforeunload = () => { return ''; }
    await reloadContent();
  }
</script>
{{< getDataFilesName >}}
<noscript>
  <p style="background-color: red; color: white; font-size: 20; font-weight: bold;">
    <span role="img" style="font-family: color-emoji; font-weight: normal;">⚠</span>
    <span>This website work only if JavaScript is enable. You must enable
      JavaScript.
      <a href="https://www.enable-javascript.com/" target="_blank">How to enable JavaScript ?</a></span>
  </p>
</noscript>
<p>
  In this page you can compare multiple dataset and have somme statistics to evaluate method or basis accuracy.
  For this follow this steps
  <ol>
    <li>Select a value type (Absorption, fluorescence or \(\Delta \text{ZPE}\))</li>
    <li>You can add custom files if you want</li>
    <li>Choose each parameters (of course you can select multiples values for each)</li>
    <ul>
      <li>Molecule</li>
      <li>Method</li>
      <li>Set</li>
      <li>Allow:</li>
      <ul id="AllowList">
        <li>Unsafe</li>
      </ul>
    </ul>
    <li>Select a reference from <strong>already selected data</strong> (by default first is selected -it's the <abbr
        title="Theoretical best estimate">TBE</abbr> if present- is already selected)</li>
    <li>Now you can see the list of selected data and some statistics about these data</li>
  </ol>
</p>
<form id="form_dat" action="javascript:submitdat()" method="post">
  <fieldset>
    <legend>Import custom files</legend>
    <div>
      <label for="absFiles_input">Add custom absorption data files</label>
      <input type="file" multiple onchange="reloadSelect()" id="absFiles_input" name="file_abs"></input>
    </div>
    <div>
      <label for="fluoFiles_input">Add custom fluorescence data files</label>
      <input type="file" multiple onchange="reloadSelect()" id="fluoFiles_input" name="file_fluo"></input>
    </div>
  </fieldset>
  <fieldset class="table">
    <div style="display: inline-block;">
      <label for="DOI_select">Sets</label>
      <button class="SelectAll" onclick="selectSelectAll_click(event)">Select all</button>
      <select multiple id="DOI_select" name="DOI"></select>
    </div>
    <div style="display:inline-block">
      <label for="mol_select">Molecules</label>
      <button class="SelectAll" onclick="selectSelectAll_click(event)">Select all</button>
      <select multiple id="mol_select" name="molecule"></select>
    </div>
    <br />
    <div style="display: inline-block;">
      <label for="method_select">Methods</label>
      <button class="SelectAll" onclick="selectSelectAll_click(event)">Select all</button>
      <select multiple id="method_select" name="method"></select>
    </div>
    <div style="display: inline-block;">
      <label for="basis_select">Basis sets</label>
      <button class="SelectAll" onclick="selectSelectAll_click(event)">Select all</button>
      <select multiple id="basis_select" name="basis"></select>
    </div>
  </fieldset>
  <fieldset>
    <legend>Vertical excitation kind</legend>
    <ul class="nestedCbList" style="padding-left: 0em;">
      <li>
        <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fileType_All"></input>
        <label for="cb_fileType_All"> All</label>
      </li>
      <ul class="nestedCbList" id="cb_exVertKindList">
        <li>
          <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_abs" value="1" name="datatype">
          <label for="cb_abs">Absorption</label>
        </li>
        <li>
          <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="2" name="datatype">
          <label for="fluo">Fluorescence</label>
      </ul>
      </li>
  </fieldset>
  <fieldset id="excitationFilter">
    <legend>Filters</legend>
    <ul class="nestedCbList" style="padding-left: 0em;">
      <li>
        <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_exType_All"></input>
        <label for="cb_exType_All"> All</label>
      </li>
      <ul id="cb_exTypeList" class="nestedCbList">
      </ul>
      <li id="li_cb_unsafe">
        <input type="checkbox" id="cb_unsafe" name="unsafe">
        <label for="cb_unsafe">Unsafe</label>
      </li>
  </fieldset>
  <input type="submit" disabled=true value="Load"></input>
</form>
<form id="form_ref">
  <label for="sel_ref">Reference</label>
  <select id="sel_ref" onchange="reloadStat()"></select>
</form>
<section id="data">
</section>
<section>
  <table id="stat_table" class="datatable">
    <thead>
      <th>Method</th>
      <th>Set</th>
      <th>Min</th>
      <th>Max</th>
      <th>Mean</th>
      <th>Absolute Mean</th>
      <th>Median</th>
      <th>Absolute Median</th>
      <th>RMS</th>
      <th>Variance</th>
      <th>Standard deviation</th>
    </thead>
    <tbody>
    </tbody>
    <div id="graph_div"></div>
  </table>
</section>
{{< waitModal >}}