diff --git a/nafuma/xrd/refinement.py b/nafuma/xrd/refinement.py index f519b43..55150a1 100644 --- a/nafuma/xrd/refinement.py +++ b/nafuma/xrd/refinement.py @@ -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