rasmus/nafuma
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

Inclusion of manual background in write_xdd

Browse source
This commit is contained in:
halvorhv 2022-10-14 13:24:39 +02:00
parent fb524e64d1
commit 7501ac528e
1 changed files with 14 additions and 5 deletions
Download patch file Download diff file Expand all files Collapse all files

17
nafuma/xrd/refinement.py
View file

@ -13,10 +13,9 @@ import pandas as pd
import nafuma.auxillary as aux
def make_initial_inp(data: dict, options={}):
required_options = ['filename', 'overwrite', 'include', 'save_results', 'save_dir', 'instrument', 'topas_options', 'background', 'capillary', 'th2_offset', 'fit_peak_width', 'simple_axial_model', 'TCHZ_Peak_Type', 'start', 'finish', 'exclude', 'magnetic_atoms', 'radiation', 'magnetic_space_group', 'interval']
# required_options = ['filename', 'overwrite', 'include', 'save_results', 'save_dir', 'instrument', 'topas_options', 'background', 'capillary', 'th2_offset', 'fit_peak_width', 'simple_axial_model', 'TCHZ_Peak_Type', 'start', 'finish', 'exclude', 'magnetic_atoms', 'radiation', 'magnetic_space_group', 'interval']
default_options = {
'filename': 'start.inp',
@ -38,10 +37,11 @@ def make_initial_inp(data: dict, options={}):
'interval': [None, None], # Start and finish values that TOPAS should refine on. Overrides 'start' and 'finish'
'start': None, # Start value only. Overridden by 'interval' if this is set.
'finish': None, # Finish value only. Overridden by 'interval' if this is set.
'exclude': [] # Excluded regions. List of lists.
'exclude': [], # Excluded regions. List of lists.
'manual_background': False #Upload a background-file
}
options = aux.update_options(options=options, required_options=required_options, default_options=default_options)
options = aux.update_options(options=options, default_options=default_options)
options['topas_options'] = update_topas_options(options=options)
@ -137,6 +137,15 @@ def write_xdd(fout, data, options):
fout.write('\tbkg @ ')
for i in range(options['background']):
fout.write('0 ')
#EXTRA for manual background:
if options['manual_background'] != False:
print('YEAH1')
fout.write('\n\t\'manual background file:')
print('YEAH2')
fout.write('\n\tuser_y my_shape {_xy #include "'+options['manual_background']+'"} \n')
print('YEAH3')
fout.write('\tprm !my_scale = 1;: 1.00000')
# Write wavelength and LP-factor
fout.write('\n\n')