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+ | ====== o ====== | ||
+ | **[// | ||
+ | |||
+ | // | ||
+ | |||
+ | In the present implementation $sites are thought of as spheres with a radius // | ||
+ | |||
+ | occ_xyz = 1 / (1 + Intersection fractional volumes) | ||
+ | |||
+ | In this way any number of sites can be merged. | ||
+ | |||
+ | Sites appearing in $sites cannot have their occupancies refined. On termination of refinement the //occ// parameter values are updated with their corresponding occ_xyz. | ||
+ | |||
+ | **[// | ||
+ | |||
+ | Allows for the filtering of hkls using the reserved parameter names of H, K, L and D_spacing. More than one omit_hkls can be defined, for example: | ||
+ | |||
+ | omit_hkls = If(And(H==0, | ||
+ | |||
+ | omit_hkls = And(H==0, K==1); | ||
+ | |||
+ | omit_hkls = D_spacing < 1; | ||
+ | |||
+ | **[// | ||
+ | |||
+ | Defines // | ||
+ | |||
+ | (4 ½// | ||
+ | |||
+ | that is convoluted into phase peaks. // | ||
+ | |||
+ | **[// | ||
+ | |||
+ | Instructs the minimization procedure to minimize on penalty functions only. The // | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | // | ||
+ | |||
+ | out_A_matrix file.a | ||
+ | |||
+ | A_matrix_prm_filter q* | ||
+ | |||
+ | **[//out// $file [// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | Used for writing parameter details to a file. The details are appended to $file when //append// is defined. //out_eqn// defines the equation or parameter to be written to $file using the // | ||
+ | |||
+ | Both //out_fmt// and // | ||
+ | |||
+ | The following example illustrates the use of //out// using the Out macros. | ||
+ | |||
+ | xdd... | ||
+ | |||
+ | out " | ||
+ | |||
+ | str... | ||
+ | |||
+ | CS_L(cs_l, 1000) | ||
+ | |||
+ | Out_String(" | ||
+ | |||
+ | Out_String(" | ||
+ | |||
+ | Out(cs_l, " | ||
+ | |||
+ | " | ||
+ | |||
+ | //out// provides a means of defining individual refinement result files, see example OUT-1.INP. | ||
+ | |||
+ | **[// | ||
+ | |||
+ | Outputs a list of R< | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | Outputs refined parameter values per iteration or on convergence into the file $file. In the absence of // | ||
+ | |||
+ | out_prm_vals_per_iteration PRM_VALES.TXT | ||
+ | |||
+ | out_prm_vals_filter "* !u*" | ||
+ | |||
+ | More than one // |