From 2c63a4dfdc7372530fcccfdb0e20c28d8eddc183 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 25 Nov 2019 11:47:24 +0100 Subject: [PATCH] Fix correction --- tools/lib/data.py | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index ce46666e..f1abd428 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -1,5 +1,5 @@ from collections import OrderedDict -from enum import IntEnum,auto,unique +from enum import IntEnum,auto,unique,IntFlag from .Orientation import Orientation import re import numpy as np @@ -146,10 +146,10 @@ class dataFileBase(object): f.write("# {:9s}: {}\n".format(key,value)) f.write(""" # Initial state Final state Energies (eV) -####################### ####################### ############### -# Number Spin Symm Number Spin Symm E_{} Correction\n""".format(self.GetFileType().name.lower())) +####################### ####################### ################# +# Number Spin Symm Number Spin Symm E_{:5s} Corr\n""".format(self.GetFileType().name.lower())) for ex in self.excitations: - mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{5s}{}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,str(ex.value) if ex.value is not None else "_",str(ex.Correction) if ex.Correction is not None else "_") + mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:8s}{}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,str(ex.value) if ex.value is not None else "_",str(ex.Correction) if ex.Correction is not None else "_") f.write(mystr) class method: def __init__(self,name, *args): @@ -241,5 +241,4 @@ class excitationValue(excitationBase): def __init__(self,initial, final, value,*args): super(excitationValue,self).__init__(initial, final) self.value = value - if len(args)>0: - self.Correction=args[0] \ No newline at end of file + self.Correction=args[0] if len(args)>0 else None \ No newline at end of file