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c [2009/08/06 14:37] – clare | c [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | **[// | ||
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+ | **// | ||
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+ | **// | ||
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+ | Calculates an aberration for capillary samples. and convolutes it into phase peaks. // | ||
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+ | Use of // | ||
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+ | Use of // | ||
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+ | Both // | ||
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+ | **[// | ||
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+ | **[****// | ||
+ | |||
+ | // | ||
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+ | // | ||
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+ | // | ||
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+ | The weight fraction w< | ||
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+ | | < | ||
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+ | The Brindley correction is a function of // | ||
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+ | B< | ||
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+ | where | ||
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+ | LAC< | ||
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+ | MAC< | ||
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+ | This makes B< | ||
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+ | **[// | ||
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+ | Convergence is determined when the change in < | ||
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+ | chi2_convergence_criteria = If(Cycle_Iter < 10, .001, .01); | ||
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+ | **[// | ||
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+ | Defines // | ||
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+ | (1 - ½// | ||
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+ | that is convoluted into phase peaks. // | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | **[// | ||
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+ | //cloud// allows for the tracking of atoms defined in $sites in three dimensions. It can be useful for determining the average positions of heavy atoms or rigid bodies during refinement cycles. For example, a dummy atom, “site X1” say, can be placed at the center of a benzene ring and then tracked as follows: | ||
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+ | continue_after_convergence | ||
+ | |||
+ | … | ||
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+ | cloud “X1” | ||
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+ | cloud_population 100 | ||
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+ | cloud_save SOME_FILE.CLD | ||
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+ | On termination of refinement the CLD file is saved; it can be viewed using the rigid body editor of the GUI; see examples AE14-12.INP for a cloud example. // | ||
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+ | // | ||
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+ | // | ||
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+ | // | ||
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+ | // | ||
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+ | cloud_try_accept = And(Cycle, Mod(Cycle, 50); | ||
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+ | cloud_try_accept = T == 10; | ||
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+ | // | ||
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+ | // | ||
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+ | ** [// | ||
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+ | Deletes temporary arrays used in intermediate calculations; | ||
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+ | **[// | ||
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+ | Refinement is continued after convergence. Before continuing the following actions are performed: | ||
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+ | // | ||
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+ | // | ||
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+ | // | ||
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+ | Also, when // | ||
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+ | **[// | ||
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+ | An integer defining the number of calculated data points per measured data point. It may be useful to increase this number when the measurement step is large. // |