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h [2009/08/06 14:38] – created clare | h [2024/02/22 16:32] (current) – created - external edit 127.0.0.1 | ||
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+ | ====== h ====== | ||
+ | **[// | ||
+ | |||
+ | Used by the OpenGL viewer to display hkl planes, see the CeO2.STR file in the “Rigid” directory. Here are some examples: | ||
+ | |||
+ | str… | ||
+ | |||
+ | hkl_plane 1 1 1 | ||
+ | |||
+ | hkl_plane “2 -2 0” | ||
+ | |||
+ | ** [// | ||
+ | |||
+ | Defines a GRS interaction with a name of N between [[# | ||
+ | |||
+ | When either //from_N// or //to_N// are defined, the interactions between $site_1 and $site_2 are sorted by distance and only the interactions between the //from_N// and //to_N// are considered. | ||
+ | |||
+ | // | ||
+ | |||
+ | //qi// and //qj// corresponds to the valence charges used to calculate the Coulomb sum for the sites $site_1 and $site_2 respectively. | ||
+ | |||
+ | // | ||
+ | |||
+ | **[//hat// E [// | ||
+ | |||
+ | Defines the X-axis size of an impulse function that is convoluted into phase peaks. // | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | **[// | ||
+ | |||
+ | Defines a phase type that uses hkls for generating peak positions. | ||
+ | |||
+ | // | ||
+ | |||
+ | < | ||
+ | |||
+ | // | ||
+ | |||
+ | // | ||
+ | |||
+ | h, k, l : Miller indices | ||
+ | |||
+ | m : | ||
+ | |||
+ | //d// and th2 : d and 2q values (not used by). | ||
+ | |||
+ | //I// : | ||
+ | |||
+ | If no // | ||
+ | |||
+ | For example, the following input segment: | ||
+ | |||
+ | xdd quartz.xdd | ||
+ | |||
+ | ... | ||
+ | |||
+ | hkl_Is | ||
+ | |||
+ | Hexagonal(4.91459, | ||
+ | |||
+ | space_group P_31_2_1 | ||
+ | |||
+ | will generate the following OUT file: | ||
+ | |||
+ | xdd quartz.xdd | ||
+ | |||
+ | ... | ||
+ | |||
+ | hkl_Is | ||
+ | |||
+ | Hexagonal(4.91459, | ||
+ | |||
+ | space_group P_31_2_1 | ||
+ | |||
+ | load hkl_m_d_th2 I | ||
+ | |||
+ | { | ||
+ | |||
+ | 1 0 0 6 4.25635 20.85324 @ 3147.83321 | ||
+ | |||
+ | 1 0 1 6 3.34470 26.62997 @ 8559.23955 | ||
+ | |||
+ | 1 0 -1 6 3.34470 26.62997 @ 8559.23955 | ||
+ | |||
+ | ... | ||
+ | |||
+ | } | ||
+ | |||
+ | The Create_hklm_d_Th2_Ip_file macro creates an hkl file listing from structures in the same format as the "load hkl_m_d_th2 I" as shown above. Even though the structure would have no sites, the // | ||
+ | |||
+ | **[// |