Add the ADC25generator python tool

tools/ADC25generator.py

@@ -0,0 +1,105 @@
+#!/usr/bin/env python3
+import os
+import re
+import sys
+import copy
+from statistics import mean
+from math import nan,isnan
+from pathlib import Path
+from collections import defaultdict,OrderedDict
+from lib.data import dataFileBase,DataType,method,state,excitationValue
+import argparse
+parser = argparse.ArgumentParser()
+parser.add_argument('--debug', action='store_true', help='Debug mode')
+parser.add_argument("--sets",nargs="*")
+parser.add_argument("--articles",nargs="*")
+args=parser.parse_args()
+scriptpath=Path(sys.argv[0]).resolve()
+datadir=scriptpath.parents[1]/"static"/"data"
+articles=None
+if args.articles is not None or args.sets is not None:
+  articles=set()
+  if args.articles is not None:
+    for article in args.articles:
+      articles.add(article)
+  if args.sets is not None:
+    import yaml
+    pubindex=datadir/"publis"/"index.yaml"
+    with pubindex.open("r") as pubindexstream:
+      pubindexdata = yaml.load(pubindexstream,Loader=yaml.loader.FullLoader)
+      pubsetsdata=pubindexdata["sets"]
+      for myset in args.sets:
+        if myset in pubsetsdata:
+          artset=pubsetsdata[myset]
+          for article in artset:
+            articles.add(article)
+outputdir=datadir/"test" if args.debug else datadir
+ADC23re=re.compile(r"ADC\(([23])\)")
+def getValue(ADC2,ADC3,parametername):
+  vals = [getattr(x,parametername) for x in [ADC2,ADC3]]
+  isObject=hasattr(vals[0], '__dict__')
+  if isObject:
+    if vars(vals[0]) == vars(vals[1]):
+      return copy.deepcopy(vals[0])
+  else:
+    if vals[0] == vals[1]:
+      return vals[0]
+  d=OrderedDict()
+  for i in range(2):
+    key=f"ADC({i+2})"
+    if isObject:
+      d[key]=copy.deepcopy(vals[i])
+    else:
+      d[key]=vals[i]
+  index=-1
+  while len(vals)<index or index<0:
+    if index==0:
+      raise ValueError()
+    print("The Two values are different")
+    i=0
+    for k in d:
+      i+=1
+      print(f"{i}){k} value: {vars(d[k]) if isObject else d[k]}")        
+    index=int(input("Select value from the menu:"))
+  return vals[index-1]
+  
+for t in DataType:
+  dFiles=dict()
+  for i in range(2,4):
+    dFiles[i]=defaultdict(dict)
+  currdir=datadir/t.name.lower()
+  for file in currdir.glob("*.dat"):
+    with file.open('r') as f: # open in readonly mode
+      dFile = dataFileBase.readFile(f,DataType.ABS)
+      m=ADC23re.match(dFile.method.name)
+      if m and (articles == None or dFile.article in articles):
+        dFiles[int(m.group(1))][dFile.molecule][dFile.method.basis]=dFile
+  for molecule in dFiles[2]:
+    for basis in dFiles[2][molecule]:
+      if basis in dFiles[3][molecule]:
+        try:
+          ADC2File,ADC3File=[dFiles[i][molecule][basis] for i in range(2,4)]
+          ADC25File=ADC2File.__class__()
+          adc2Dic=vars(ADC2File)
+          adc3Dic=vars(ADC3File)
+          for k in adc2Dic:
+            if k not in ["excitations","method"]:
+              val=getValue(ADC2File,ADC3File,k)
+              setattr(ADC25File,k,val)
+          ADC25File.method=method("ADC(2.5)",ADC2File.method.basis)
+          for exADC2 in ADC2File.excitations:
+            exADC3s=[x for x in ADC3File.excitations if vars(x.initial) == vars(exADC2.initial) and vars(x.final) == vars(exADC2.final)]
+            if len(exADC3s)>0:
+              exADC3=exADC3s[0]
+              value=mean([(float(x.value)) for x in [exADC2,exADC3]])
+              value= "_" if isnan(value)  else "{0:.2f}".format(value) 
+              T1 = "_"
+              f = "_"
+              isUnsafe = exADC2.isUnsafe or exADC3.isUnsafe
+              Type=getValue(exADC2,exADC3,"type")
+              exADC25=excitationValue(copy.deepcopy(exADC2.initial),copy.deepcopy(exADC2.final),value,Type,T1,isUnsafe,f)
+              ADC25File.excitations.append(exADC25)
+          ADC25File.toFile(outputdir)
+
+        except ValueError as ex:
+          pass