Mercurial > repos > muon-spectroscopy-computational-project > larch_artemis
diff test-data/fit_report.txt @ 0:2752b2dd7ad6 draft
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
author | muon-spectroscopy-computational-project |
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date | Tue, 14 Nov 2023 15:34:23 +0000 |
parents | |
children | f802cd616862 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/fit_report.txt Tue Nov 14 15:34:23 2023 +0000 @@ -0,0 +1,101 @@ +=================== FEFFIT RESULTS ==================== +\[\[Statistics\]\] + nvarys, npts = 6, 104 + n_independent = 12\.205 + chi_square = [\d\.]{10} + reduced chi_square = [\d\.]{10} + r-factor = [\d\.]{10} + Akaike info crit = [\d\.]{10} + Bayesian info crit = [\d\.]{10} + +\[\[Data\]\] + fit space = 'r' + r-range = 1\.400, 3\.000 + k-range = 3\.000, 14\.000 + k window, dk = 'hanning', 1\.000 + paths used in fit = \['feff/feff0001\.dat', 'feff/feff0002\.dat', 'feff/feff0003\.dat', 'feff/feff0004\.dat'\] + k-weight = 2 + epsilon_k = Array\(mean=5\.19133e-4, std=4\.56760e-4\) + epsilon_r = [\d\.]{10} + n_independent = 12\.205 + +\[\[Variables\]\] + alpha = [-\s][\d\.]{10} \+/- [\d\.]{10} \(init= 1\.00000e-7\) + amp = [-\s][\d\.]{10} \+/- [\d\.]{10} \(init= 1\.00000000\) + enot = [-\s][\d\.]{10} \+/- [\d\.]{10} \(init= 1\.00000e-7\) + ss = [-\s][\d\.]{10} \+/- [\d\.]{10} \(init= 0\.00300000\) + ss2 = [-\s][\d\.]{10} \+/- [\d\.]{10} \(init= 0\.00300000\) + ss3 = [-\s][\d\.]{10} \+/- [\d\.]{10} = 'ss2' + ssfe = [-\s][\d\.]{10} \+/- [\d\.]{10} \(init= 0\.00300000\) + +\[\[Correlations\]\] \(unreported correlations are < 0\.100\) + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + \w+, \w+\s+= [\s\-]0\.\d{3} + + +\[\[Paths\]\] + = Path 'S1' = Rh K Edge + feffdat file = feff/feff0001\.dat, from feff run 'feff' + geometry atom x y z ipot + Rh 0\.0000, 0\.0000, 0\.0000 0 \(absorber\) + C -0\.7410, 0\.2885, -1\.7419 3 + reff = [\d\.]{10} + degen = 1\.00000000 + n\*s02 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'amp' + e0 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'enot' + r = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'reff \+ alpha\*reff' + deltar = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'alpha\*reff' + sigma2 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'ss' + + = Path 'S2' = Rh K Edge + feffdat file = feff/feff0002\.dat, from feff run 'feff' + geometry atom x y z ipot + Rh 0\.0000, 0\.0000, 0\.0000 0 \(absorber\) + C 1\.4414, 0\.4279, 1\.2965 3 + reff = [\d\.]{10} + degen = 1\.00000000 + n\*s02 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'amp' + e0 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'enot' + r = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'reff \+ alpha\*reff' + deltar = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'alpha\*reff' + sigma2 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'ss2' + + = Path 'S3' = Rh K Edge + feffdat file = feff/feff0003\.dat, from feff run 'feff' + geometry atom x y z ipot + Rh 0\.0000, 0\.0000, 0\.0000 0 \(absorber\) + C -1\.6586, -0\.1094, 1\.2084 3 + reff = [\d\.]{10} + degen = 1\.00000000 + n\*s02 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'amp' + e0 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'enot' + r = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'reff \+ alpha\*reff' + deltar = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'alpha\*reff' + sigma2 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'ss3' + + = Path 'Fe' = Rh K Edge + feffdat file = feff/feff0004\.dat, from feff run 'feff' + geometry atom x y z ipot + Rh 0\.0000, 0\.0000, 0\.0000 0 \(absorber\) + C 0\.6043, -2\.0001, 0\.0975 3 + reff = [\d\.]{10} + degen = 1\.00000000 + n\*s02 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'amp' + e0 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'enot' + r = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'reff \+ alpha\*reff' + deltar = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'alpha\*reff' + sigma2 = [-\s][\d\.]{10} \+/- [\d\.]{10} := 'ssfe' + +======================================================= \ No newline at end of file