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Next: 1.12 phase Up: 1. PDFFIT commands Previous: 1.10 occ

1.11 par

par <x=f(p(i))>,<dx/dp1>,<dx/dp2>,...

par "reset"


This command defines the relation between fit parameters (p[i]) and experimental and structural parameters, e.g. x[i]. There is no predefined sequence or order. For each parameter p[i] that is used in the definition, the corresponding partial derivative must be given. The user has also to take care of proper starting values for the parameters which can be assigned with p[i]=<expr>. The parameter settings can be deleted using the argument "reset". Note that all expressions within arguments ([]) are evaluated after the command is entered, thus parameter definitions can be made using loops. However, other variables are saves as variables and may change during the fit. For a detailed discussion refer to the PDFFIT users guide. Here are some examples.

Examples
 
par x[1]=p[1],1.0        : x of atom 1 is refined using p[1]
par o[1]=r[1]*p[5],r[1]  : occupancy of atom 1 is r[1]*p[5] and
                           the derivative is r[1] (simple isn't it)


Thomas Proffen {Billinge}
1999-07-20