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+ | **[// | ||
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+ | The keyword // | ||
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+ | **[// | ||
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+ | Outputs the observed, calculated and difference patterns respectively in a format as specified in the extension of $file. Extensions *.xy, *.scr, *.xdd are supported. Further formats are accommodated using any number of macros including Out_Yobs_Ycalc_and_Difference, | ||
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+ | **[****// | ||
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+ | At the start of refinement // | ||
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+ | If the distance between two hkls is less than the value of // | ||
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+ | yobs_to_xo_posn_yobs = Peak_Calculation_Step; | ||
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+ | // | ||
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+ | It is important to determine and then fix all peak shape, zero error and lattice parameters before using yobs_to_xo_posn_yobs. Also, if the original diffraction pattern is noisy then it may be best to smooth it using the //smooth// keyword or re-binned using // | ||
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+ | Note that structure solution can be speed up by preventing graphical output or by increasing the Graphics Response Time in the GUI. | ||
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+ | See examples CIME-DECOMPOSE.INP and PBSO4-DECOMPOSE.INP. |