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Treat commands in excitation

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This commit is contained in:
Mickaël Véril 2019-12-12 15:20:56 +01:00
parent c661067e49
commit 4900ad296a
2 changed files with 14 additions and 8 deletions
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2
tools/datafileBuilder.py
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@ -26,6 +26,6 @@ if DEBUG:
datapath=datapath/"test"
if not datapath.exists():
datapath.mkdir()
datalst=dataFileBase.readFromTable(dat,format=Format[args.format],default=dataType[args.defaultType])
datalst=dataFileBase.readFromTable(dat,format=Format[args.format],default=dataType[args.defaultType],commands=commands)
for data in datalst:
data.toFile(datapath)

20
tools/lib/data.py
View File

@ -1,4 +1,6 @@
from collections import OrderedDict
from TexSoup import TexSoup
from .LaTeX import newCommand
from enum import IntEnum,auto,unique,IntFlag
from .Format import Format
import re
@ -34,11 +36,15 @@ class dataFileBase(object):
pass
@staticmethod
def convertState(StateTablelist,default=dataType.ABS,firstState=state(1,1,"A_1")):
def convertState(StateTablelist,default=dataType.ABS,firstState=state(1,1,"A_1"),commands=[]):
tmplst=[]
for TexState in StateTablelist:
lst=list(TexState.find("$").contents)
st=str(lst[0])
math=TexState.find("$")
dec=math.contents
lst=list(math.contents)
mathsoup=TexSoup(str(lst[0]))
newCommand.runAll(mathsoup,commands)
st=str(mathsoup)
m=re.match(r"^\^(?P<multiplicity>\d)(?P<symm>[^\s\[(]*)\s*(?:\[(?:\\mathrm{)?(?P<special>\w)(?:})\])?\s*\((?P<type>[^\)]*)\)",st)
seq=m.group("multiplicity","symm")
spgrp=m.group("special")
@ -56,7 +62,7 @@ class dataFileBase(object):
return lst
@staticmethod
def readFromTable(table,format=Format.LINE,default=dataType.ABS ,firstState=state(1,1,"A_1")):
def readFromTable(table,format=Format.LINE,default=dataType.ABS ,firstState=state(1,1,"A_1"),commands=[]):
datalist=list()
switcher={
dataType.ABS:AbsDataFile,
@ -68,7 +74,7 @@ class dataFileBase(object):
col=table[:,col]
mymolecule=str(col[0])
mymethod=method(str(col[2]),str(col[1]))
finsts=dataFileBase.convertState(table[3:,0],firstState)
finsts=dataFileBase.convertState(table[3:,0],firstState,commands=commands)
datacls=dict()
for index,cell in enumerate(col[3:]):
if str(cell)!="":
@ -100,7 +106,7 @@ class dataFileBase(object):
col=table[:,col]
mymolecule=str(table[first,0])
mymethod=method(str(col[1]),str(col[0]))
finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState)
finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState,commands=commands)
for index,cell in enumerate(col[first:last+1]):
if str(cell)!="":
val= list(cell.contents)[0]
@ -130,7 +136,7 @@ class dataFileBase(object):
datacls=dict()
mymolecule=str(table[first,0])
mymethod=(method("TBE"),method("TBE-corr"))
finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState)
finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState,commands=commands)
for index,row in enumerate(table[first:last+1,]):
def toFloat(x):
try: