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[ddlm-group] CIF-2 changes
- To: Group finalising DDLm and associated dictionaries <ddlm-group@iucr.org>
- Subject: [ddlm-group] CIF-2 changes
- From: "Herbert J. Bernstein" <yaya@bernstein-plus-sons.com>
- Date: Sun, 25 Oct 2009 10:24:23 -0400 (EDT)
- In-Reply-To: <165167.96476.qm@web87006.mail.ird.yahoo.com>
- References: <279aad2a0910120838t5f400d71wf1f237d05338c08@mail.gmail.com><C6F976F1.1206C%nick@csse.uwa.edu.au><279aad2a0910221613m2a2a7891k4ae23476e50f98e4@mail.gmail.com><20091022214818.D61491@epsilon.pair.com><279aad2a0910222132t5c8297aao90914fa40c4fbd91@mail.gmail.com><4AE20173.9060700@mcmaster.ca> <20091023152244.U10188@epsilon.pair.com><715417.99025.qm@web87006.mail.ird.yahoo.com><20091024104627.N28064@epsilon.pair.com><165167.96476.qm@web87006.mail.ird.yahoo.com>
Dear Colleagues, Please take a look at the dictionaries I have drafted at http://vcif.sf.net/cif2_dicts and tell me if I am on the right track in trying to convert to CIF-2 format dictionaries. I have taken all the August 2008 () style tuples in the upper level and converted them to October 2009 CIF-2 {} style lists. I have not changed any array dimension specifications, e.g. [*], nor the innards of any methods. Questions: 1. Should the dimensions be changed, e.g. from [3] to {3}? 2. Should there be any changes in dREL methods themselves? For example consider: ====== save_function.SymEquiv _definition.id 'function.SymEquiv' _definition.update 2007-10-11 _description.text ; The function xyz' = SymEquiv( symop, symcat, xyz ) returns a fractional coordinate vector xyz' which is input vector xyz transformed by the input symop 'n_pqr' applied to the symmetry equivalent matrix extracted from the category symcat. ; _name.category_id function _name.object_id SymEquiv _type.purpose Assigned _type.container Array _type.contents Real _type.dimension [3] loop_ _method.purpose _method.expression Evaluation ; Function SymEquiv( c :[Single, Symop], # symop string n_pqr l :[Category, Tag], # loop of symmetry matrices x :[Array, Real] ) # fract coordinate vector { s = l [ SymKey( c ) ] SymEquiv = s.R * x + s.T + SymLat( c ) } ; save_ ====== Should that remain the same, or should it be as follows ====== save_function.SymEquiv _definition.id 'function.SymEquiv' _definition.update 2007-10-11 _description.text ; The function xyz' = SymEquiv( symop, symcat, xyz ) returns a fractional coordinate vector xyz' which is input vector xyz transformed by the input symop 'n_pqr' applied to the symmetry equivalent matrix extracted from the category symcat. ; _name.category_id function _name.object_id SymEquiv _type.purpose Assigned _type.container Array _type.contents Real _type.dimension {3} loop_ _method.purpose _method.expression Evaluation ; Function SymEquiv( c :{Single, Symop}, # symop string n_pqr l :{Category, Tag}, # loop of symmetry matrices x :{Array, Real} ) # fract coordinate vector { s = l { SymKey( c ) } SymEquiv = s.R * x + s.T + SymLat( c ) } ; save_ ====== Regards, Herbert ===================================================== Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 yaya@dowling.edu ===================================================== _______________________________________________ ddlm-group mailing list ddlm-group@iucr.org http://scripts.iucr.org/mailman/listinfo/ddlm-group
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