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Inclusion of manual background in write_xdd

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halvorhv 2022-10-14 13:24:39 +02:00
parent fb524e64d1
commit 7501ac528e
1 changed files with 14 additions and 5 deletions
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19
nafuma/xrd/refinement.py
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@ -13,10 +13,9 @@ import pandas as pd
import nafuma.auxillary as aux import nafuma.auxillary as aux
def make_initial_inp(data: dict, options={}): 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 = { default_options = {
'filename': 'start.inp', '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' '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. 'start': None, # Start value only. Overridden by 'interval' if this is set.
'finish': None, # Finish 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) options['topas_options'] = update_topas_options(options=options)
@ -134,9 +134,18 @@ def write_xdd(fout, data, options):
fout.write('\t'+snippets['gauss_fwhm'].format(peak_width_params[0], peak_width_params[1], peak_width_params[2])+'\n') fout.write('\t'+snippets['gauss_fwhm'].format(peak_width_params[0], peak_width_params[1], peak_width_params[2])+'\n')
# Write background # Write background
fout.write('\tbkg @ ') fout.write('\tbkg @ ')
for i in range(options['background']): for i in range(options['background']):
fout.write('0 ') 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 # Write wavelength and LP-factor
fout.write('\n\n') fout.write('\n\n')