documentation:fittey
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+ | ====== Documentation for FitTEY ====== | ||
+ | |||
+ | The program FitTEY is a toolbox to fit the total electron yield (TEY) or calculated spectra to off-resonant tables (optical constants delta, beta or scattering factors f1, f2) and to do Kramers-Kronig calculations in one step. | ||
+ | Furthermore it can create new optical constants for compounds. | ||
+ | |||
+ | ==== Fit ==== | ||
+ | |||
+ | Usage: | ||
+ | FitTEY is a console application. | ||
+ | |||
+ | < | ||
+ | FitTEY.exe fit mode file1 file2 element model cutmin cutmax fitmin1 fitmax1 fitmin2 fitmax2 a b c shift | ||
+ | </ | ||
+ | |||
+ | == fit [string] == | ||
+ | This is the command and should be exactly this string | ||
+ | |||
+ | == mode [string] == | ||
+ | " | ||
+ | * mode=" | ||
+ | * mode=" | ||
+ | * mode=" | ||
+ | |||
+ | |||
+ | == file1 [string] == | ||
+ | file containing the measured or calculated data dependent on the mode variable. | ||
+ | * mode=" | ||
+ | * mode=" | ||
+ | * mode=" | ||
+ | Look in the file formats section of this documentation for more information | ||
+ | |||
+ | |||
+ | == file2 [string] == | ||
+ | File containing the off-resonant data dependent on the mode variable | ||
+ | * mode=" | ||
+ | * mode=" | ||
+ | * mode=" | ||
+ | Look in the file formats section of this documentation for more information | ||
+ | |||
+ | == element [string] == | ||
+ | Chemical element or Chemical formula dependent on the mode variable | ||
+ | * mode=" | ||
+ | * mode=" | ||
+ | * mode=" | ||
+ | |||
+ | == model [string] == | ||
+ | |||
+ | the model describes the different fitting models | ||
+ | |||
+ | ^ model ^ mode ^ formula | ||
+ | | A | db | beta(E) = (t(E) / E) * a + b + c * E | a b c | | | ||
+ | | B | db | beta(E) = (t(E) / E * a + b + c * E | a b | c | | ||
+ | | C | db | beta(E) = (t(E) / E) * a + b + c * E | a | b c | | ||
+ | | N | db | beta(E) = (t(E) / E) * a + b + c * E | | a b c | | ||
+ | | D | db | beta(E) = (t(E)*a*sin( c*pi/180. ) / (1. - t*a) / b) / ((5.067769e-4 * E * 2.) | a b | c | | ||
+ | | E | db | beta(E) = (t(E)*a*sin( c*pi/180. ) / (1. - t*a) / b) / ((5.067769e-4 * E * 2.) | a | b c | | ||
+ | | F | db | beta(E) = (t(E) / E) * (a + c * E) + b | a b c | | ||
+ | | A | ff | f2(E) = (t(E) * E) * a + b + c * E | a b c | | ||
+ | | B | ff | f2(E) = (t(E) * E) * a + b + c * E | a b | c | | ||
+ | | C | ff | f2(E) = (t(E) * E) * a + b + c * E | a | b c | | ||
+ | | F | ff | f2(E) = (t(E) * E) * (a + c * E) + b | a b c | | ||
+ | | G | db/ff | beta(E)/ | ||
+ | | H | db/ff | beta(E)/ | ||
+ | | I | db/ff | beta(E)/ | ||
+ | | J | db/ff | beta(E)/ | ||
+ | | K | ff | ff(E) = t(E)*E*E * a + b + c * E | a b c | | not officially supported| | ||
+ | |||
+ | In all models the parameters a acts like a scaling factor for the TEY data. | ||
+ | The variables t is the TEY signal and the parameter e is the energy in eV. | ||
+ | |||
+ | Model D and E take the self-absorption into account. (Reiko Nakajima " | ||
+ | |||
+ | <m> mu lambda_e = {t sin(theta) } / {1 - t} </ | ||
+ | |||
+ | Parameter a is a scaling factor for the TEY signal. | ||
+ | Parameter b is the escape length | ||
+ | Paramter c corresponds to the Variable < | ||
+ | Variable k0 is the wavenumber of the incoming ray. | ||
+ | |||
+ | == cutmin [number], cutmax [number] == | ||
+ | Energy range in eV for the measurement which should be merged with the off-resonance data. | ||
+ | |||
+ | == fitmin1 [number], fitmax1 [number] == | ||
+ | Energy range used for fit before resonance | ||
+ | |||
+ | == fitmin2 [number], fitmax2 [number] == | ||
+ | Energy range used for fit after resonance | ||
+ | |||
+ | |||
+ | == a [number] == | ||
+ | Initial value for fit parameter a. Depends on the used model. In most cases a good initial value is a = 1. | ||
+ | |||
+ | == b [number] == | ||
+ | Initial value for fit parameter b Depends on the used model. Good initial starting could be b = 0. | ||
+ | |||
+ | == c [number] == | ||
+ | Initial value for fit parameter c. Depends on the used model. Good initial starting could be c = 0. | ||
+ | |||
+ | == shift [number] == | ||
+ | Energy shift of the measurement. If unsure set it to zero. | ||
+ | |||
+ | === output merged.?? === | ||
+ | The output of the program is a file called merged.db or merged.ff with the fitted and merged TEY-data. It is dependent on the mode variable | ||
+ | * mode=" | ||
+ | * mode=" | ||
+ | * mode=" | ||
+ | |||
+ | ==== Create ==== | ||
+ | |||
+ | To create the off resonant values of the refractive index for a compound you can use following command | ||
+ | < | ||
+ | FitTEY.exe create chemical_formula density shift | ||
+ | </ | ||
+ | |||
+ | == density [number] == | ||
+ | density of the compound in units of g/cm^3 | ||
+ | |||
+ | == shift [number] == | ||
+ | Energy shift of the off resonant values. If unsure set it to zero. | ||
+ | |||
+ | ==== Convert ==== | ||
+ | |||
+ | This command converts the fitted refractive index to atomic scattering factors | ||
+ | |||
+ | < | ||
+ | FitTEY.exe convert file1 chemical_formula density element cutmin cutmax shift | ||
+ | </ | ||
+ | |||
+ | == file1 == | ||
+ | fitted .db file with resonances | ||
+ | |||
+ | == element == | ||
+ | Element to extract from the file | ||
+ | |||
+ | == cutmin, cutmax == | ||
+ | Lowest and highest energy values for the resonance you want to merge. | ||
+ | |||
+ | == shift [number] == | ||
+ | Energy shift of the off resonant values. If unsure set it to zero. | ||
+ | |||