deploy: 78fc5dd673

dataset/index.html

@@ -59,7 +59,7 @@
   "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",
   "inLanguage" : "en",
-  "wordCount":  2224 ,
+  "wordCount":  2247 ,
   "datePublished" : "0001-01-01T00:00:00",
   "dateModified" : "0001-01-01T00:00:00",
   "image" : "https:\/\/lcpq.github.io\/QUESTDB_website\/img\/TOC_JPCL.png",
@@ -464,16 +464,28 @@ MathJax.Hub.Config({
   }
   async function reloadCustomFiles() {
     processingIndicator.isActive = true
-    window.dats = window.defaultDats;
+    window.customDats = []
+    window.dats = window.defaultDats
     const kinds = new Map([["file_abs", VertExcitationKinds.Absorbtion], ["file_fluo", VertExcitationKinds.Fluorescence]])
     for (const el of $('#form_dat > fieldset > fieldset > div > input[type="file"')) {
       if (kinds.has(el.name)) {
+        const kind=kinds.get(el.name)
         for (const f of el.files) {
-          const dat = await VertDataFile.loadAsync(f, kinds.get(this.name))
+          const dat = await VertDataFile.loadAsync(f, kind)
-          window.dats.push(dat)
+          window.customDats.push(dat)
         }
       }
     }
+    for (const defdat of window.defaultDats) {
+      if (defdat.method.isTBE) {
+        for (const custdat of window.customDats) {
+          if (custdat.molecule===defdat.molecule) {
+            custdat.CopyExcitationsTypeFrom(defdat)  
+          }
+        }
+      }
+    }
+    window.dats=window.defaultDats.concat(window.customDats)
     processingIndicator.isActive = false
     reloadSizeSelector()
     reloadSelect("sets")
@@ -635,7 +647,7 @@ MathJax.Hub.Config({
       if (!(sdatdic.has(key))) {
         sdatdic.set(key, new Map())
       }
-      const myT1s = T1ref.get(SetName).get(d.molecule)
+      const myT1s = T1ref.get(d.molecule)
       for (const exc of d.excitations) {
         var allowT1 = false
         const T1Key = JSON.stringify((exc.initial, exc.final))
@@ -776,10 +788,9 @@ MathJax.Hub.Config({
         publiCache.set(DOI,await PubliData.loadAsync(DOI))
       }      
       const setName = exSet.name
-      window.T1ref.set(setName, new Map())
       for (const mol of mols) {
-        window.T1ref.get(setName).set(mol, new Map())
+        window.T1ref.set(mol, new Map())
-        var TBESortdat = window.dats.filter((d)=>exSet.name === d.set.name && d.molecule === mol).sort((d1, d2) => {
+        var TBESortdat = window.dats.filter((d)=> d.molecule === mol).sort((d1, d2) => {
           if (d1.method.isTBE && !d2.method.isTBE) {
             return -1
           } else if (!d1.method.isTBE && d2.method.isTBE) {
@@ -797,7 +808,7 @@ MathJax.Hub.Config({
         })
         if (TBESortdat.length > 0 && TBESortdat[0].method.isTBE) {
           for (const exc of TBESortdat[0].excitations) {
-            window.T1ref.get(setName).get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
+            window.T1ref.get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
           }
         }
       }
@@ -870,7 +881,7 @@ MathJax.Hub.Config({
         for (const dat of paperdata) {
           const setName = dat.set.name
           const key1 = dat.molecule;
-          const myT1s = T1ref.get(setName).get(dat.molecule)
+          const myT1s = T1ref.get(dat.molecule)
           if (!datadic.has(key1)) {
             datadic.set(key1, new Map())
           }

js/data.js

@@ -203,7 +203,7 @@ class excitationBase {
       this.type.Value = excitationTypes.Others.Value;
     }
     else if (!(this.type & (excitationTypes.Single.Value | excitationTypes.Double.Value))){
-      this.type.Value = excitationTypes.Single
+      this.type.Value += excitationTypes.Single.Value
     }
     this.T1 = T1
   }