####### # MAP # ####### save_MAP _category.description ; Data items in the MAP category record the details of a maps. Maps record values of parameters, such as density, that are functions of position within a cell or are functions of orthogonal coordinates in three space. A map may is composed of one or more map segments specified in the MAP_SEGMENT category. Maps are optionally keyed to a particular _diffrn.id or to a particular _entry.id, so that multiple maps for different data collections or entries may be collected in one data block. Examples are given in the MAP_SEGMENT category. ; _category.id map _category.mandatory_code no loop_ _category_key.name '_map.id' '_map.diffrn_id' '_map.entry_id' loop_ _category_group.id 'inclusive_group' 'array_data_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - Identifying an observed density map and a calculated density map ; ; loop_ _map.id _map.details rho_calc ; density calculated from F_calc derived from the ATOM_SITE list ; rho_obs ; density combining the observed structure factors with the calculated phases ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__map.details _item_description.description ; The value of _map.details should give a description of special aspects of each map. ; _item.name '_map.details' _item.category_id map _item.mandatory_code no _item_type.code text loop_ _item_examples.case _item_examples.detail # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - Identifying an observed density map and a calculated density map ; ; loop_ _map.id _map.details rho_calc ; density calculated from F_calc derived from the ATOM_SITE list ; rho_obs ; density combining the observed structure factors with the calculated phases ; # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__map.diffrn_id _item_description.description ; This item is a pointer to _diffrn.id in the DIFFRN category. ; _item.name '_map.diffrn_id' _item.category_id map _item.mandatory_code implicit _item_type.code code save_ save__map.entry_id _item_description.description ; This item is a pointer to _entry.id in the ENTRY category. ; _item.name '_map.entry_id' _item.category_id map _item.mandatory_code implicit _item_type.code code save_ save__map.id _item_description.description ; The value of _map.id must uniquely identify each map for the given diffrn.id or entry.id. ; loop_ _item.name _item.category_id _item.mandatory_code '_map.id' map yes '_map_segment.id' map_segment yes _item_type.code code loop_ _item_linked.child_name _item_linked.parent_name '_map_segment.id' '_map.id' save_ ########################### # MAP_SEGMENT # ########################### save_MAP_SEGMENT _category.description ; Data items in the MAP_SEGMENT category record the details about each segment (section or brick) of a map. ; _category.id map_segment _category.mandatory_code no loop_ _category_key.name '_map_segment.id' '_map_segment.map_id' loop_ _category_group.id 'inclusive_group' 'array_data_group' loop_ _category_examples.detail _category_examples.case # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ; Example 1 - Identifying an observed density map and a calculated density map, each consisting of one segment, both using the same array structure and mask. ; ; loop_ _map.id _map.details rho_calc ; density calculated from F_calc derived from the ATOM_SITE list ; rho_obs ; density combining the observed structure factors with the calculated phases ; loop_ _map_segment.map_id _map_segment.id _map_segment.array_id _map_segment.binary_id _map_segment.mask_array_id _map_segment.mask_binary_id rho_calc rho_calc map_structure 1 mask_structure 1 rho_obs rho_obs map_structure 2 mask_structure 1 # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - save_ save__map_segment.array_id _item_description.description ; The value of _map_segment.array_id identifies the array structure into which the map is organized. This item is a pointer to _array_structure.id in the ARRAY_STRUCTURE category. ; _item.name '_map_segment.array_id' _item.category_id map_segment _item.mandatory_code yes _item_type.code code save_ save__map_segment.binary_id _item_description.description ; The value of _map_segment.binary_id distinguishes the particular set of data organized according to _map_segment.array_id in which the data values of the map are stored. This item is a pointer to _array_data.binary_id in the ARRAY_DATA category. ; _item.name '_map_segment.binary_id' _item.category_id map_segment _item.mandatory_code implicit _item_type.code int save_ save__map_segment.mask_array_id _item_description.description ; The value of _map_segment.mask_array_id, if given, the array structure into which the mask for the map is organized. If no value is given, then all elements of the map are valid. If a value is given, then only elements of the map for which the corresponding element of the mask is non-zero are valid. The value of _map_segment.mask_array_id differ from the value of _map_segment.array_id in order to permit the mask to be given as, say, unsigned 8-bit integers, while the map is given as a data type with more range. However, the two array structures must be aligned, using the same axes in the same order with the same displacements and increments This item is a pointer to _array_structure.id in the ARRAY_STRUCTURE category. ; _item.name '_map_segment.mask_array_id' _item.category_id map_segment _item.mandatory_code no _item_type.code code save_ save__map_segment.mask_binary_id _item_description.description ; The value of _map_segment.mask_binary_id identifies the particular set of data organized according to _map_segment.mask_array_id specifying the mask for the map. This item is a pointer to _array_data.mask_binary_id in the ARRAY_DATA category. ; _item.name '_map_segment.mask_binary_id' _item.category_id map_segment _item.mandatory_code implicit _item_type.code int save_ save__map_segment.id _item_description.description ; The value of _map_segment.id must uniquely identify each segment of a map. ; loop_ _item.name _item.category_id _item.mandatory_code '_map_segment.id' map_segment yes _item_type.code code loop_ _item_linked.child_name _item_linked.parent_name '_map_data_frame.map_segment_id' '_map_segment.id' save_ save__map_segment.map_id _item_description.description ; This item is a pointer to _map.id in the MAP category. ; _item.name '_map_segment.map_id' _item.category_id map_segment _item.mandatory_code yes _item_type.code code save_ save__map_segment.details _item_description.description ; The value of _map_segment.details should give a description of special aspects of each segment of a map. ; _item.name '_map_segment.details' _item.category_id map_segment _item.mandatory_code no _item_type.code text loop_ _item_examples.case _item_examples.detail ; Example to be provided ; ; ; save_