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Strip headers from INPs when making big file

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This commit is contained in:
rasmusvt 2022-07-15 11:51:43 +02:00
parent c987fc689f
commit fb040aa0e5
1 changed files with 33 additions and 27 deletions
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60
nafuma/xrd/refinement.py
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@ -539,7 +539,11 @@ def make_big_inp(data: dict, options={}):
runlist = os.path.join(os.path.dirname(options['output']), 'runlist.txt')
options['include'].append(runlist)
with open(options['template'], 'r') as template, open(options['output'], 'w', newline='\n') as output, open(runlist, 'w', newline='\n') as runlist:
with open(options['template'], 'r') as template:
strip_headers(template)
with open('tmp_template.inp', 'r') as template, open(options['output'], 'w', newline='\n') as output, open(runlist, 'w', newline='\n') as runlist:
write_headers(output, options)
@ -553,6 +557,34 @@ def make_big_inp(data: dict, options={}):
runlist.write('#define \tUSE_'+f'{i}'.zfill(4) + '\n')
os.remove('tmp_template.inp')
def strip_headers(fin):
line = fin.readline()
newlines = []
while 'r_wp' not in line:
if line[0] != '\'':
line = fin.readline()
else:
newlines.append(line)
line = fin.readline()
newlines.append(line)
newlines = newlines + fin.readlines()
with open('tmp_template.inp', 'w') as fout:
for line in newlines:
fout.write(line)
def write_headers(fout, options):
@ -650,32 +682,6 @@ def make_inp_entry(template: str, xdd: str, num: int, options: dict) -> str:
# Replace diffractogram-path
s = template.replace(temp_xdd, xdd).replace('XXXX', num_str)
# basename = os.path.basename(xdd).split(".")[0]
# # Define regular expressions for output lines
# regs = [r'Out_Riet\([\S]*\)',
# r'Out_CIF_STR\([\S]*\)',
# r'Out_CIF_ADPs\([\S]*\)',
# r'Out_CIF_Bonds_Angles\([\S]*\)',
# r'Out_FCF\([\S]*\)',
# r'Create_hklm_d_Th2_Ip_file\([\S]*\)',
# r'out(.*?)append']
# # Define substitute strings for output lines
# subs = [f'Out_Riet({options["save_dir"]}/{basename}_riet.xy)',
# f'Out_CIF_STR({options["save_dir"]}/{basename}.cif)',
# f'Out_CIF_ADPs({options["save_dir"]}/{basename}.cif)',
# f'Out_CIF_Bonds_Angles({options["save_dir"]}/{basename}.cif)',
# f'Out_FCF({options["save_dir"]}/{basename}.fcf)',
# f'Create_hklm_d_Th2_Ip_file({options["save_dir"]}/{basename}_hkl.dat)',
# f'out \t {options["save_dir"]}/{basename}_refined_params.dat \t append']
# # Substitute strings in output lines
# for reg, sub in zip(regs, subs):
# s = re.sub(reg, sub, s)
return s