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Add errors to writeouts for TOPAS

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This commit is contained in:
rasmusthog 2022-10-09 18:42:16 +02:00
parent 2e469909d7
commit b98fd25a5c
1 changed files with 18 additions and 17 deletions
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35
nafuma/xrd/refinement.py
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@ -451,9 +451,9 @@ def write_output(fout, data, options, index=0):
fout.write('\t\t{: <40} {: <40} {: <40}'.format( fout.write('\t\t{: <40} {: <40} {: <40}'.format(
f'Out(vol_{label}_XXXX, "%11.5f")', f'Out(vol_{label}_XXXX, "%11.5f", "%11.5f")',
f'Out(mass_{label}_XXXX, "%11.5f")', f'Out(mass_{label}_XXXX, "%11.5f", "%11.5f")',
f'Out(wp_{label}_XXXX, "%11.5f")', f'Out(wp_{label}_XXXX, "%11.5f", "%11.5f")',
) )
) )
@ -463,12 +463,12 @@ def write_output(fout, data, options, index=0):
fout.write('\t\t{: <40} {: <40} {: <40} {: <40} {: <40} {: <40}'.format( fout.write('\t\t{: <40} {: <40} {: <40} {: <40} {: <40} {: <40}'.format(
f'Out(lpa_{label}, "%11.5f")', f'Out(lpa_{label}, "%11.5f", "%11.5f")',
f'Out(lpb_{label}, "%11.5f")', f'Out(lpb_{label}, "%11.5f", "%11.5f")',
f'Out(lpc_{label}, "%11.5f")', f'Out(lpc_{label}, "%11.5f", "%11.5f")',
f'Out(lpal_{label}, "%11.5f")', f'Out(lpal_{label}, "%11.5f", "%11.5f")',
f'Out(lpbe_{label}, "%11.5f")', f'Out(lpbe_{label}, "%11.5f", "%11.5f")',
f'Out(lpga_{label}, "%11.5f")', f'Out(lpga_{label}, "%11.5f", "%11.5f")',
) )
) )
@ -477,11 +477,11 @@ def write_output(fout, data, options, index=0):
for atom in atoms['atoms']: for atom in atoms['atoms']:
fout.write('\t\t{: <40} {: <40} {: <40} {: <40} {: <40}'.format( fout.write('\t\t{: <40} {: <40} {: <40} {: <40} {: <40}'.format(
f'Out(x_{atom}_{label}, "%11.5f")', f'Out(x_{atom}_{label}, "%11.5f", "%11.5f")',
f'Out(y_{atom}_{label}, "%11.5f")', f'Out(y_{atom}_{label}, "%11.5f", "%11.5f")',
f'Out(z_{atom}_{label}, "%11.5f")', f'Out(z_{atom}_{label}, "%11.5f", "%11.5f")',
f'Out(occ_{atom}_{label}, "%11.5f")', f'Out(occ_{atom}_{label}, "%11.5f", "%11.5f")',
f'Out(beq_{atom}_{label}, "%11.5f")', f'Out(beq_{atom}_{label}, "%11.5f", "%11.5f")',
) )
) )
@ -930,12 +930,12 @@ def read_results(path):
results = pd.read_csv(path, delim_whitespace=True, index_col=0, header=None) results = pd.read_csv(path, delim_whitespace=True, index_col=0, header=None)
atoms = int((results.shape[1] - 15) / 5) atoms = int((results.shape[1] - 24) / 10)
headers = [ headers = [
'r_wp', 'r_exp', 'r_p', 'r_p_dash', 'r_exp_dash', 'gof', 'r_wp', 'r_exp', 'r_p', 'r_p_dash', 'r_exp_dash', 'gof',
'vol', 'mass', 'wp', 'vol', 'vol_err', 'mass', 'mass_err', 'wp', 'wp_err',
'a', 'b', 'c', 'alpha', 'beta', 'gamma', 'a', 'a_err', 'b', 'b_err', 'c', 'c_err', 'alpha', 'alpha_err', 'beta', 'beta_err', 'gamma', 'gamma_err',
] ]
@ -943,6 +943,7 @@ def read_results(path):
for i in range(atoms): for i in range(atoms):
for label in labels: for label in labels:
headers.append(f'atom_{i+1}_{label}') headers.append(f'atom_{i+1}_{label}')
headers.append(f'atom_{i+1}_{label}_err')
results.columns = headers results.columns = headers