hall-symbols: Symmetry operations generater of Hall Symbols

[ bsd3, chemistry, library ] [ Propose Tags ]

Please see the README on GitHub at https://github.com/narumij/hall-symbols#readme

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Versions [faq],,,,
Change log ChangeLog.md
Dependencies base (>1 && <1), doctest, matrix, parsec [details]
License BSD-3-Clause
Copyright Jun Narumi
Author Jun Narumi
Maintainer narumij@gmail.com
Revised Revision 3 made by narumij at 2020-07-22T06:56:46Z
Category Chemistry
Home page https://github.com/narumij/hall-symbols#readme
Bug tracker https://github.com/narumij/hall-symbols/issues
Source repo head: git clone https://github.com/narumij/hall-symbols
Uploaded by narumij at 2020-07-20T12:44:36Z
Distributions NixOS:
Downloads 973 total (15 in the last 30 days)
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Status Hackage Matrix CI
Docs available [build log]
Last success reported on 2020-07-20 [all 1 reports]


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Note: This package has metadata revisions in the cabal description newer than included in the tarball. To unpack the package including the revisions, use 'cabal get'.

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Readme for hall-symbols-

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Haskell Hall Symbols Library


Make new stack project and move to project directory.

% stack new hmRepl
% cd hmRepl

Edit extra-deps part of stack.yaml like below.

- matrix-as-xyz-
- symmetry-operations-symbols-
- hall-symbols-

Build project.

% stack build

Then start repl.

% stack repl

Setup packages and load modules.

repl> :set -package matrix-as-xyz
repl> :set -package symmetry-operations-symbols
repl> :set -package hall-symbols
repl> :m Data.Matrix.AsXYZ Data.Matrix.SymmetryOperationsSymbols Crystallography.HallSymbols

Use like below.

-- print General Positions.
repl> prettyXYZ <$> fromHallSymbols' "C -2yc"

repl> fromHallSymbols' "C -2yc" >>= fromMatrix'
[" 1 "," c  x,0,z"," t (1/2,1/2,0) "," n (1/2,0,1/2) x,1/4,z"]

Or use like below.

-- print Generators
repl> prettyXYZ <$> generatorsOfHallSymbols "C -2yc"

repl> generatorsOfHallSymbols "C -2yc" >>= fromMatrix'
[" 1 "," t (1/2,1/2,0) "," c  x,0,z"]


  1. Concise Space-Group Symbols http://cci.lbl.gov/sginfo/hall_symbols.html , See also : https://github.com/rwgk/sginfo

  2. Space-Group Notation with an Explicit Origin S.R. Hall; Space-Group Notation with an Explicit Origin ; Acta Cryst. (1981). A37, 517-525

  3. ITVB 2001 Table A1.4.2.7 Hall symbols http://cci.lbl.gov/sginfo/itvb_2001_table_a1427_hall_symbols.html


See the LICENSE file in the repository.