symmetry-operations-symbols

Derivation of symbols and coordinate triplets Library

https://github.com/narumij/symmetry-operations-symbols#readme

Version on this page:0.0.1.4
LTS Haskell 22.18:0.0.2.1
Stackage Nightly 2024-04-22:0.0.2.1
Latest on Hackage:0.0.2.1

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BSD-3-Clause licensed by Jun Narumi
Maintained by [email protected]
This version can be pinned in stack with:symmetry-operations-symbols-0.0.1.4@sha256:4f50b5c1c17c43d82d305084ddc195c5a01d69e9256d517b64e13ed1ca9f26c3,2731

Module documentation for 0.0.1.4

symmetry-operations-symbols

Haskell Derivation of symbols and coordinate triplets Library

Quickstart

Make new stack project and move to project directory.

% stack new symopRepl
% cd symopRepl

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

extra-deps:
- matrix-as-xyz-0.1.1.3
- symmetry-operations-symbols-0.0.1.4

Edit dependencies part of package.yaml like below.

dependencies:
- base >= 4.7 && < 5
- matrix-as-xyz
- symmetry-operations-symbols

Then start repl.

% stack repl

Setup packages and load modules.

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

Use like below.

repl> fromMatrix' . fromXYZ $ "x,y,z"
" 1 "

repl> fromMatrix' . fromXYZ $ "-x,-y,z"
" 2  0,0,z"

repl> fromMatrix' . fromXYZ $ "-y,-x+1/2,z"
" g (-1/4,1/4,0) x+1/4,-x,z"

References

  1. W. Fischer. and E. Koch. (2006), Derivation of symbols and coordinate triplets International Tables for Crystallography (2006). Vol. A, Chapter 11.2, pp. 812–816.

  2. Wondratschek, H. & Neubu ̈ser, J. (1967). Determination of the symmetry elements of a space group from the ‘general positions’ listed in International Tables for X-ray Crystallography, Vol. I. Acta Cryst. 23, 349–352.

License

See the LICENSE file in the repository.