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Use ChemDoodle to read geometries
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@ -228,6 +228,34 @@ class dataFileBase {
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//metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas)
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//metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas)
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return /^#\s*([A-Za-z_]+)\s*:\s*(.*)$/;
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return /^#\s*([A-Za-z_]+)\s*:\s*(.*)$/;
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}
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}
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async getGeometryAsync(state = null) {
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var text = await getTextFromFileUrlAsync(`/data/structures/${this.set.name.replace("#", "")}/${this.molecule.toLowerCase()}.xyz`)
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var lines = text.split("\n")
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var indexes = lines.findAllIndexes((line) => {
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return line.match(/^\d+$/)
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})
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indexes.push(lines.length)
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var molsstr = []
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for (let i = 0; i < indexes.length - 1; i++) {
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molsstr.push(lines.slice(indexes[i], indexes[i + 1]).join('\n'))
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}
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molsstr.filter((molstr) => {
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var params = molstr.split("\n")[1].split(",")
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return (state === null || params[0] === `^${state.multiplicity}${state.symetry}`) && params[1] == `${this.method.name},${this.method.basis}`
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})
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return molsstr.map((molstr) => {
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var params = molstr.split("\n")[1].split(",")
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var regex=/^\^(\d+)(.+)$/
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var m=params[0].match(regex)
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return {
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name: this.molecule,
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multiplicity:m[1],
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symmetry:m[2],
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method:this.geometry,
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geometry:ChemDoodle.readXYZ(molstr)
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}
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})
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}
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CopyExcitationsTypeFrom(data) {
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CopyExcitationsTypeFrom(data) {
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for (const ex of this.excitations) {
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for (const ex of this.excitations) {
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const ex2 = data.excitations.find((e) => {
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const ex2 = data.excitations.find((e) => {
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