PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-10-02 14:30:58 +02:00
Code Releases Activity

Fix typo for symmetry

Browse Source
This commit is contained in:
Mickaël Véril 2020-09-30 14:18:34 +02:00
parent 8c1b5b541c
commit 5aa52dfb9f
5 changed files with 13 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
docs/datafileBuilder.md
View File

@ -151,7 +151,7 @@ that set the unsafe boolean value to `true ` in the output data file
$^m s[\mathrm{F}](T)$ $^m s[\mathrm{F}](T)$
``` ```
Where `m` is the multiplicity `s` is the symetry and `\mathrm{F}` if it is present specifies that the vertical transition is fluorescence Where `m` is the multiplicity `s` is the symmetry and `\mathrm{F}` if it is present specifies that the vertical transition is fluorescence
T is transition type and must be in the format T is transition type and must be in the format

10
static/js/data.js
View File

@ -101,17 +101,17 @@ class method {
} }
class state { class state {
constructor(number, multiplicity, symetry) { constructor(number, multiplicity, symmetry) {
this.number = number; this.number = number;
this.multiplicity = multiplicity; this.multiplicity = multiplicity;
this.symetry = symetry; this.symmetry = symmetry;
}; };
toString() { toString() {
var str = this.number + ' ^' + this.multiplicity + this.symetry; var str = this.number + ' ^' + this.multiplicity + this.symmetry;
return str; return str;
}; };
toLaTeX() { toLaTeX() {
var tex = String.raw`${this.number}\:^{${this.multiplicity}}\mathrm{${this.symetry}}`; var tex = String.raw`${this.number}\:^{${this.multiplicity}}\mathrm{${this.symmetry}}`;
return tex; return tex;
}; };
} }
@ -241,7 +241,7 @@ class dataFileBase {
} }
molsstr.filter((molstr) => { molsstr.filter((molstr) => {
var params = molstr.split("\n")[1].split(",") var params = molstr.split("\n")[1].split(",")
return (state === null || params[0] === `^${state.multiplicity}${state.symetry}`) && params[1] == `${this.method.name},${this.method.basis}` return (state === null || params[0] === `^${state.multiplicity}${state.symmetry}`) && params[1] == `${this.method.name},${this.method.basis}`
}) })
return molsstr.map((molstr) => { return molsstr.map((molstr) => {
var params = molstr.split("\n")[1].split(",") var params = molstr.split("\n")[1].split(",")

10
tools/lib/data.py
View File

@ -11,10 +11,10 @@ import numpy as np
import json import json
class state: class state:
def __init__(self,number, multiplicity, symetry): def __init__(self,number, multiplicity, symmetry):
self.number = number self.number = number
self.multiplicity = multiplicity self.multiplicity = multiplicity
self.symetry = symetry self.symmetry = symmetry
@staticmethod @staticmethod
def fromString(string): def fromString(string):
m=re.match(r"^(?P<number>\d)\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",string) m=re.match(r"^(?P<number>\d)\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",string)
@ -116,7 +116,7 @@ class dataFileBase(object):
tmplst.append((mul,symm,trsp,tygrp)) tmplst.append((mul,symm,trsp,tygrp))
lst=[] lst=[]
for index,item in enumerate(tmplst): for index,item in enumerate(tmplst):
unforminitialstate=(int(initialState.multiplicity),initialState.symetry) unforminitialstate=(int(initialState.multiplicity),initialState.symmetry)
countlst=[unforminitialstate]+[(it[0],it[1]) for it in tmplst[:index+1]] countlst=[unforminitialstate]+[(it[0],it[1]) for it in tmplst[:index+1]]
countitem=(item[0],item[1]) countitem=(item[0],item[1])
count=countlst.count(countitem) count=countlst.count(countitem)
@ -233,10 +233,10 @@ class dataFileBase(object):
mystr=" {:7s} {:5s} {:10s} {:7s} {:5s} {:12s} {:39s} {:13s} {:14s} {:13s}{}\n".format( mystr=" {:7s} {:5s} {:10s} {:7s} {:5s} {:12s} {:39s} {:13s} {:14s} {:13s}{}\n".format(
str(ex.initial.number), str(ex.initial.number),
str(ex.initial.multiplicity), str(ex.initial.multiplicity),
ex.initial.symetry, ex.initial.symmetry,
str(ex.final.number), str(ex.final.number),
str(ex.final.multiplicity), str(ex.final.multiplicity),
ex.final.symetry,"("+str(ex.type)+")" if ex.type is not None else "_", ex.final.symmetry,"("+str(ex.type)+")" if ex.type is not None else "_",
str(ex.value) if ex.value is not None else "_", str(ex.value) if ex.value is not None else "_",
str(ex.T1) if ex.T1 is not None else "_", str(ex.T1) if ex.T1 is not None else "_",
str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_", str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_",

2
tools/lib/formats/default/exoticColumnHandler.py
View File

@ -64,7 +64,7 @@ class exoticColumnHandler(formatHandlerBase):
for exstr,values in exdic.items(): for exstr,values in exdic.items():
stDict=json.loads(exstr[0]) stDict=json.loads(exstr[0])
ty=exstr[1] ty=exstr[1]
st=state(stDict["number"],stDict["multiplicity"],stDict["symetry"]) st=state(stDict["number"],stDict["multiplicity"],stDict["symmetry"])
T1=values["\\%T_1"] if "\\%T_1" in values else None T1=values["\\%T_1"] if "\\%T_1" in values else None
oF= values["f"] if "f" in values else None oF= values["f"] if "f" in values else None
val,unsafe=values[""] val,unsafe=values[""]

2
tools/lib/formats/default/fromXLSToLaTeXHandler.py
View File

@ -109,7 +109,7 @@ class fromXLSToLaTeXHandler(formatHandlerBase):
for exstr,values in exdic.items(): for exstr,values in exdic.items():
stDict=json.loads(exstr[0]) stDict=json.loads(exstr[0])
ty=exstr[1] ty=exstr[1]
st=state(stDict["number"],stDict["multiplicity"],stDict["symetry"]) st=state(stDict["number"],stDict["multiplicity"],stDict["symmetry"])
T1=values["\\%T_1"] if "\\%T_1" in values else None T1=values["\\%T_1"] if "\\%T_1" in values else None
oF= values["f"] if "f" in values else None oF= values["f"] if "f" in values else None
val,unsafe= values[""] if "" in values else [None,False] val,unsafe= values[""] if "" in values else [None,False]