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Fix typo for symmetry
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@ -151,7 +151,7 @@ that set the unsafe boolean value to `true ` in the output data file
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$^m s[\mathrm{F}](T)$
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```
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Where `m` is the multiplicity `s` is the symetry and `\mathrm{F}` if it is present specifies that the vertical transition is fluorescence
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Where `m` is the multiplicity `s` is the symmetry and `\mathrm{F}` if it is present specifies that the vertical transition is fluorescence
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T is transition type and must be in the format
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@ -101,17 +101,17 @@ class method {
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}
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class state {
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constructor(number, multiplicity, symetry) {
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constructor(number, multiplicity, symmetry) {
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this.number = number;
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this.multiplicity = multiplicity;
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this.symetry = symetry;
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this.symmetry = symmetry;
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};
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toString() {
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var str = this.number + ' ^' + this.multiplicity + this.symetry;
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var str = this.number + ' ^' + this.multiplicity + this.symmetry;
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return str;
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};
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toLaTeX() {
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var tex = String.raw`${this.number}\:^{${this.multiplicity}}\mathrm{${this.symetry}}`;
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var tex = String.raw`${this.number}\:^{${this.multiplicity}}\mathrm{${this.symmetry}}`;
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return tex;
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};
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}
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@ -241,7 +241,7 @@ class dataFileBase {
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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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return (state === null || params[0] === `^${state.multiplicity}${state.symmetry}`) && 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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@ -11,10 +11,10 @@ import numpy as np
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import json
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class state:
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def __init__(self,number, multiplicity, symetry):
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def __init__(self,number, multiplicity, symmetry):
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self.number = number
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self.multiplicity = multiplicity
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self.symetry = symetry
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self.symmetry = symmetry
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@staticmethod
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def fromString(string):
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m=re.match(r"^(?P<number>\d)\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",string)
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@ -116,7 +116,7 @@ class dataFileBase(object):
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tmplst.append((mul,symm,trsp,tygrp))
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lst=[]
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for index,item in enumerate(tmplst):
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unforminitialstate=(int(initialState.multiplicity),initialState.symetry)
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unforminitialstate=(int(initialState.multiplicity),initialState.symmetry)
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countlst=[unforminitialstate]+[(it[0],it[1]) for it in tmplst[:index+1]]
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countitem=(item[0],item[1])
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count=countlst.count(countitem)
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@ -233,10 +233,10 @@ class dataFileBase(object):
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mystr=" {:7s} {:5s} {:10s} {:7s} {:5s} {:12s} {:39s} {:13s} {:14s} {:13s}{}\n".format(
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str(ex.initial.number),
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str(ex.initial.multiplicity),
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ex.initial.symetry,
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ex.initial.symmetry,
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str(ex.final.number),
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str(ex.final.multiplicity),
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ex.final.symetry,"("+str(ex.type)+")" if ex.type is not None else "_",
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ex.final.symmetry,"("+str(ex.type)+")" if ex.type is not None else "_",
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str(ex.value) if ex.value is not None else "_",
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str(ex.T1) if ex.T1 is not None else "_",
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str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_",
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@ -64,7 +64,7 @@ class exoticColumnHandler(formatHandlerBase):
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for exstr,values in exdic.items():
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stDict=json.loads(exstr[0])
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ty=exstr[1]
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st=state(stDict["number"],stDict["multiplicity"],stDict["symetry"])
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st=state(stDict["number"],stDict["multiplicity"],stDict["symmetry"])
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T1=values["\\%T_1"] if "\\%T_1" in values else None
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oF= values["f"] if "f" in values else None
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val,unsafe=values[""]
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@ -109,7 +109,7 @@ class fromXLSToLaTeXHandler(formatHandlerBase):
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for exstr,values in exdic.items():
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stDict=json.loads(exstr[0])
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ty=exstr[1]
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st=state(stDict["number"],stDict["multiplicity"],stDict["symetry"])
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st=state(stDict["number"],stDict["multiplicity"],stDict["symmetry"])
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T1=values["\\%T_1"] if "\\%T_1" in values else None
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oF= values["f"] if "f" in values else None
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val,unsafe= values[""] if "" in values else [None,False]
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