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 Results for articles by Hall, S. R.   page 1 of 9 pages.
Symmetry in reciprocal space
Shmueli, U., Hall, S. R. and Grosse-Kunstleve, R. W.  International Tables for Crystallography (2010). Vol. B, ch. 1.4, pp. 114-174 [ doi:10.1107/97809553602060000761 ]
... cell, is the structure factor at the point h and r is a position vector of a point in direct space ... following two basic blocks:andwhere each of p, q and r can be a sine or a cosine, and appears at ... Table A1.4.3.7), where the sines and cosines are abbreviated by s and c, respectively. It is interesting to note that ...

Genesis of the Crystallographic Information File
Hall, S. R. and McMahon, B.  International Tables for Crystallography (2006). Vol. G, ch. 1.1, pp. 2-10 [ doi:10.1107/97809553602060000726 ]
... traces the historical development of this approach: the crystallography community's choice of a restricted subset of STAR File functionality, its ... it is created. Yet there is a responsibility on today's scientists to preserve data and pass them on to the ... and storage efficiency based on high data-compression factors. Today's fast, cheap magnetic and chip technologies make bulk volume ...

Management of white space
Bernstein, H. J. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 5.4.12.10, p. 538 [ doi:10.1107/97809553602060000754 ]
Management of white space 5.4.12.10. Management of white space CIF does not care about white space. One blank or tab is equivalent to many blanks or tabs or empty lines in separating data names from values and values from one another. The internal routine getstr extracts the next white-space-delimited ...
     [more results from section 5.4.12 in volume G]

Warnings: dictionary checks
Bernstein, H. J. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 5.4.11.6, p. 535 [ doi:10.1107/97809553602060000754 ]
Warnings: dictionary checks 5.4.11.6. Warnings: dictionary checks Aliases and names in different loops; only using first alias If a DDL2 dictionary contains a loop of alias declarations, the corresponding data-name declarations are expected to be in the same loop. Only the first alias name is used. Attempt to redefine category ...
     [more results from section 5.4.11 in volume G]

How to write a CIF
Bernstein, H. J. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 5.4.10, pp. 530-531 [ doi:10.1107/97809553602060000754 ]
How to write a CIF 5.4.10. How to write a CIF Writing a CIF usually is simpler than reading an existing one. An example of a CIF-writing program is shown in Fig. 5.4.10.1. This example is intentionally trivial. The created CIF test.new is shown in Fig. 5.4.10.2. Note that command ...

How to read CIF data
Bernstein, H. J. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 5.4.9, p. 530 [ doi:10.1107/97809553602060000754 ]
How to read CIF data 5.4.9. How to read CIF data The CIFtbx approach to reading CIF data is illustrated using a simple example program CIF_IN (Fig. 5.4.9.1), which reads the file test.cif (Fig. 5.4.9.2) and tests the input data items against the dictionary file cif_core.dic. The resulting output ...

Implementation of the tools
Bernstein, H. J. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 5.4.8, p. 530 [ doi:10.1107/97809553602060000754 ]
Implementation of the tools 5.4.8. Implementation of the tools Implementation of the CIFtbx tools is straightforward. The supplied source files in all versions are: ciftbx.f, ciftbx.sys (used in ciftbx.f) and ciftbx.cmn (used in local applications). More recent versions of CIFtbx (version 2.4 and later) require certain additional source files: ciftbx.cmf ...

Name aliases
Bernstein, H. J. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 5.4.7, pp. 529-530 [ doi:10.1107/97809553602060000754 ]
Name aliases 5.4.7. Name aliases CIF dictionaries written in DDL2 permit data names to be aliased or equivalenced to other data names. This serves two purposes. First, it allows for the different data-name structures used in DDL1 and DDL2 dictionaries, and, second, it links equivalent data names within the DDL2 ...

Output control variables
Bernstein, H. J. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 5.4.6.4, p. 529 [ doi:10.1107/97809553602060000754 ]
Output control variables 5.4.6.4. Output control variables These variables are specified to control the processing by CIFtbx commands that write CIFs. aliaso_: logical variable to control the use of data-name aliases for output items. If set to .true., preferred synonyms from the input dictionary may be output (see Section 5.4.7 ...
     [more results from section 5.4.6 in volume G]

Write commands
Bernstein, H. J. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 5.4.5, pp. 527-528 [ doi:10.1107/97809553602060000754 ]
Write commands 5.4.5. Write commands The following commands are available for writing data to a new CIF. pfile_ creates a new file with the specified file name fname. The logical function is returned as .true. if the file is opened. The value will be .false. if the file already exists. pdata ...

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