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Monthly Downloads: 8
Programming language: Haskell
License: MIT License
Tags: Chemistry    
Latest version: v0.1.0.0

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README

seitz-symbol

Continuous Integration status Hackage page (downloads and API reference) Hackage-Deps

Read and Display Seitz Symbol

Quickstart

Make new stack project and move to project directory.

% stack new symopRepl
% cd symopRepl

Edit your stack.yaml and set the following:

extra-deps:
- [email protected]:9ba89fbcc029fc769eac26d10460de093c8e6bbbcb60385a3990aadd3f2a27bb,2071
- [email protected]:4a443a1bd8f4ac155bb90906ee90f41f00ad7b50fd282a47498a00048124634c,2845
- location: https://github.com/narumij/seitz-symbol/archive/0.1.0.0.dev4.tar.gz

Edit your package.yaml and set the following:

dependencies:
- base >= 4.8 && < 5
- matrix-as-xyz
- seitz-symbol
- symmetry-operations-symbols

Then start repl.

% stack repl

Setup packages and load modules.

repl> :m Data.Matrix.AsXYZ Data.Matrix.SeitzSymbol Data.Matrix.SymmetryOperationsSymbols

Use like below.

repl> prettyXYZ <$> fromSeitzSymbolS "{ 2 010 | 1/2 1/2 1/2 }"
Right "-x+1/2,y+1/2,-z+1/2"

repl>  (liftError . fromSeitzSymbolS) "{ 2 010 | 1/2 1/2 1/2 }" >>= fromMatrix
Right " 2 (0,1/2,0) 1/4,y,1/4"

References

A. Michael Glazer et al. Seitz symbols Acta Cryst. (2014). A70

ネスポロ マッシモ:日本結晶学会誌 59,210-222(2017). https://www.jstage.jst.go.jp/article/jcrsj/59/5/59_210/_pdf