From aa6fa7875d601c1242a3f4e228410543294d31cb Mon Sep 17 00:00:00 2001 From: halvorhv Date: Wed, 12 Oct 2022 21:13:17 +0200 Subject: [PATCH] Added "" so also files with "dash" can be refined --- nafuma/xrd/refinement.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/nafuma/xrd/refinement.py b/nafuma/xrd/refinement.py index 71b2da9..6d7939c 100644 --- a/nafuma/xrd/refinement.py +++ b/nafuma/xrd/refinement.py @@ -422,17 +422,17 @@ def write_output(fout, data, options, index=0): fout.write('#ifdef output\n') - fout.write(f'\t\tOut_Riet({options["save_dir"]}/{filename}_{label}_riet.xy)\n') - fout.write(f'\t\tOut_CIF_STR({options["save_dir"]}/{filename}_{label}.cif)\n') - fout.write(f'\t\tOut_CIF_ADPs({options["save_dir"]}/{filename}_{label}.cif)\n') - fout.write(f'\t\tOut_CIF_Bonds_Angles({options["save_dir"]}/{filename}_{label}.cif)\n') - fout.write(f'\t\tCreate_hklm_d_Th2_Ip_file({options["save_dir"]}/{filename}_{label}_hkl.dat)\n') + fout.write(f'\t\tOut_Riet("{options["save_dir"]}/{filename}_{label}_riet.xy")\n') + fout.write(f'\t\tOut_CIF_STR("{options["save_dir"]}/{filename}_{label}.cif")\n') + fout.write(f'\t\tOut_CIF_ADPs("{options["save_dir"]}/{filename}_{label}.cif")\n') + fout.write(f'\t\tOut_CIF_Bonds_Angles("{options["save_dir"]}/{filename}_{label}.cif")\n') + fout.write(f'\t\tCreate_hklm_d_Th2_Ip_file("{options["save_dir"]}/{filename}_{label}_hkl.dat")\n') if options['magnetic_space_group']: - fout.write(f'\t\tOut_CIF_mag({options["save_dir"]}/{filename}_{label}_magnetic.cif)\n') + fout.write(f'\t\tOut_CIF_mag("{options["save_dir"]}/{filename}_{label}_magnetic.cif")\n') fout.write('\n') - fout.write(f'out {options["save_dir"]}/{filename}_{label}.dat append\n') + fout.write(f'out "{options["save_dir"]}/{filename}_{label}.dat" append\n') fout.write(f'\t\tOut_String("XXXX")\n')