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Re: struct_ncs_oper

Paula Fitzgerald (paula_fitzgerald@Merck.Com)
Mon, 18 Mar 96 10:56:35 EST


Herb Bernstein writes:

> The new struct_ncs_oper category does not include a token to flag
> whether or not the operation does or does not map presented
> coordinates to the approximate positions of other presented
> coordinates.  Suggest flag be called
>   _struct_ncs_oper.result_given

I have added the following data item:

save__struct_ncs_oper.code
    _item_description.description
;              A code to indicate whether this operator describes a
               relationship between coordinates all of which are given in the
               data block (in which case the value of code is 'given'), or
               whether the operator is used to generate new coordinates from
               those that are given in the data block (in which case the value
               of code is 'generate').
;
    _item.name                  '_struct_ncs_oper.code'
    _item.category_id             struct_ncs_oper
    _item.mandatory_code          no
    _item_type.code               code
     loop_
    _item_enumeration.value
    _item_enumeration.detail      given
;                                 operaator relates coordinates given in the
                                  data block
;
                                  generate
;                                 operator generates new coordinates from
                                  those given in the data block
;
     save_

Paula

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