hall-symbols 0.1.0.3 → 0.1.0.4

raw patch · 4 files changed

+63/−14 lines, 4 filesPVP: minor bump suggested

API additions: PVP suggests at least a minor version bump

API changes (from Hackage documentation)

Files

• README.md +56/−9
• hall-symbols.cabal +2/−2
• src/Crystallography/HallSymbols.hs +4/−2
• src/Crystallography/HallSymbols/SpacegroupSymbols.hs +1/−1

@@ -2,32 +2,79 @@  Haskell Hall Symbols Library -# Quickstart+## Quickstart +Make new stack project and move to project directory.+ ```shell+% stack new hmRepl+% cd hmRepl+```++Edit extra-deps part of stack.yaml like below.++```+extra-deps:+- matrix-as-xyz-0.1.1.1+- symmetry-operations-symbols-0.0.1.2+- hall-symbols-0.1.0.4+```++Build project.++```shell+% stack build+```++Then start repl.++```shell % stack repl ``` +Setup packages and load modules.+ ```haskell--- prepare repl> :set -package matrix-as-xyz-repl> :m Data.Matrix.AsXYZ-repl> :l Crystallography.HallSymbols+repl> :set -package symmetry-operations-symbols+repl> :set -package hall-symbols+repl> :m Data.Matrix.AsXYZ Data.Matrix.SymmetryOperationsSymbols Crystallography.HallSymbols+``` --- print general positions-repl> fmap prettyXYZ $ fromHallSymbols' "C -2yc"+Use like below. +```haskell+-- 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"] --- print generators-repl> fmap 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.++```haskell+-- 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 +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+ ## License -See the [LICENSE](LICENSE)+See the [LICENSE](https://raw.githubusercontent.com/narumij/hall-symbols/master/LICENSE) file in the repository.

@@ -4,10 +4,10 @@ -- -- see: https://github.com/sol/hpack ----- hash: 702da6b77b983eb8b29d4431755b69ea93d2ecadc33590f79090f8406752c85a+-- hash: c2e2ed9f27fb5a7cf649dcd9c0d306d1fa2de8b0760efccb8a138d070cbf0d12  name:           hall-symbols-version:        0.1.0.3+version:        0.1.0.4 synopsis:       Symmetry operations generater of Hall Symbols description:    Please see the README on GitHub at <https://github.com/narumij/hall-symbols#readme> category:       Chemistry

@@ -22,9 +22,11 @@ module Crystallography.HallSymbols (   fromHallSymbols,   fromHallSymbols',+  generatorsOfHallSymbols,   hallSymbols, --  hallSymbols',   parser,+  generators,   LatticeSymbol,   MatrixSymbol,   OriginShift,@@ -179,8 +181,8 @@   Right mm -> mm  -- | Generate Generators by 4x4 matrix (unsafe version)-fromHallSymbols'' :: String -> [Matrix Rational]-fromHallSymbols'' s = case gg s of+generatorsOfHallSymbols :: String -> [Matrix Rational]+generatorsOfHallSymbols s = case gg s of   Left e -> error $ show e   Right mm -> mm   where

@@ -396,7 +396,7 @@   (  "88:1",  "I 41/a:1",  "I 4bw -1bw"  ),   (  "88:2",  "I 41/a:2",  "-I 4ad"  ),   (  "89",  "P 4 2 2",  "P 4 2"  ),-  (  "90",  "P 4 21 2",  "P 4ab 2ab"  ),+  (  "90",  "P 42 1 2",  "P 4ab 2ab"  ),   (  "91",  "P 41 2 2",  "P 4w 2c"  ),   (  "92",  "P 41 21 2",  "P 4abw 2nw"  ),   (  "93",  "P 42 2 2",  "P 4c 2"  ),