**Monthly Downloads**: 9

**Programming language**: Haskell

**License**: BSD 3-clause "New" or "Revised" License

**Tags**: Chemistry

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## README

## hall-symbols

Haskell Hall Symbols Library

## Quickstart

Make new stack project and move to project directory.

```
% stack new hmRepl
% cd hmRepl
```

Edit resolver part like below

```
# resolver: lts-16.6
resolver: nightly-2020-07-23
```

Edit dependencies part of package.yaml like below.

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

Then start repl.

```
% stack repl
```

Setup packages and load modules.

```
repl> :m Data.Matrix.AsXYZ Data.Matrix.SymmetryOperationsSymbols Crystallography.HallSymbols
```

Use like below.

```
-- print General Positions.
repl> prettyXYZ <$> fromHallSymbols' "C -2yc"
["x,y,z","x+1/2,y+1/2,z","x,-y,z+1/2","x+1/2,-y+1/2,z+1/2"]
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"
["x,y,z","x+1/2,y+1/2,z","x,-y,z+1/2"]
repl> generatorsOfHallSymbols "C -2yc" >>= fromMatrix'
[" 1 "," t (1/2,1/2,0) "," c x,0,z"]
```

## References

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

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

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

## License

See the LICENSE file in the repository.

*
*Note that all licence references and agreements mentioned in the hall-symbols README section above
are relevant to that project's source code only.
*