mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
Merge branch 'master' into ADC
This commit is contained in:
commit
03577a4636
@ -2,7 +2,7 @@
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import os
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import re
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import sys
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import copy
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from copy import deepcopy
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from statistics import mean
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from math import nan,isnan
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from pathlib import Path
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@ -35,31 +35,43 @@ if args.articles is not None or args.sets is not None:
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articles.add(article)
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outputdir=datadir/"test" if args.debug else datadir
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ADC23re=re.compile(r"ADC\(([23])\)")
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def getValue(ADC2,ADC3,parametername):
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vals = [getattr(x,parametername) for x in [ADC2,ADC3]]
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isObject=hasattr(vals[0], '__dict__')
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if isObject:
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if vars(vals[0]) == vars(vals[1]):
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return copy.deepcopy(vals[0])
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else:
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if vals[0] == vals[1]:
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return vals[0]
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def getValue(ADC2,ADC3,parametername,exADC2=None,exADC3=None):
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def isObject(x):
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return hasattr(x, '__dict__')
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def extractVals(x):
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if isObject(x):
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return vars(x)
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else:
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return x
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def copy(x):
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if isObject(x):
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return deepcopy(x)
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else:
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return x
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def isSame(a,b):
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return extractVals(a)==extractVals(b)
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objs=[ADC2,ADC3]
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exs=[exADC2,exADC3]
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if all([x!=None for x in exs]):
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objs=exs
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vals = [getattr(x,parametername) for x in objs]
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if isSame(*vals):
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return copy(vals[0])
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d=OrderedDict()
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for i in range(2):
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key=f"ADC({i+2})"
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if isObject:
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d[key]=copy.deepcopy(vals[i])
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else:
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d[key]=vals[i]
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d[key]=copy(vals[i])
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index=-1
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while len(vals)<index or index<0:
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if index==0:
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raise ValueError()
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raise ValueError("Operation canceled with ADC {ADC2File.moleucle},{ADC2File.method.basis} with {parametername}")
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print("The Two values are different")
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i=0
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for k in d:
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i+=1
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print(f"{i}){k} value: {vars(d[k]) if isObject else d[k]}")
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print(f"{i}){k} value: {extractVals(d[k])}")
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index=int(input("Select value from the menu:"))
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return vals[index-1]
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@ -97,9 +109,9 @@ for t in DataType:
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f = "_"
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isUnsafe = exADC2.isUnsafe or exADC3.isUnsafe
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Type=getValue(exADC2,exADC3,"type")
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exADC25=excitationValue(copy.deepcopy(exADC2.initial),copy.deepcopy(exADC2.final),value,Type,T1,isUnsafe,f)
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exADC25=excitationValue(deepcopy(exADC2.initial),deepcopy(exADC2.final),value,Type,T1,isUnsafe,f)
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ADC25File.excitations.append(exADC25)
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ADC25File.toFile(outputdir)
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except ValueError as ex:
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pass
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print(ex,file=sys.stderr)
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@ -6,6 +6,7 @@ from TexSoup import TexNode,TexEnv
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from enum import IntEnum,auto,unique,IntFlag
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from .formats import getFormatHandlers
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import re
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import os
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import numpy as np
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import json
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@ -172,7 +173,7 @@ class dataFileBase(object):
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def toFile(self,datadir,suffix=None):
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subpath=datadir/self.GetFileType().name.lower()
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if not subpath.exists():
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subpath.mkdir()
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os.makedirs(str(subpath))
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molsoup=TexSoup(self.molecule)
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molcomp=list(molsoup.contents)[0]
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molfilename=self.molecule if isinstance(molcomp,str) else molcomp.args[0].value
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