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symmetry-operations-symbols 0.0.1.2 → 0.0.1.3

raw patch · 7 files changed

+85/−16 lines, 7 filesdep ~basePVP ok

version bump matches the API change (PVP)

Dependency ranges changed: base

API changes (from Hackage documentation)

Files

README.md view
@@ -16,9 +16,18 @@ ``` extra-deps: - matrix-as-xyz-0.1.1.1-- symmetry-operations-symbols-0.0.1.2+- symmetry-operations-symbols-0.0.1.3 ``` +Edit dependencies part of package.yaml like below.++```+dependencies:+- base >= 4.7 && < 5+- matrix-as-xyz+- symmetry-operations-symbols+```+ Then start repl.  ```shell@@ -28,9 +37,6 @@ Setup packages and load modules.  ```haskell--- prepare-repl> :set -package hall-symbols-repl> :set -package symmetry-operations-symbols repl> :m Data.Matrix.AsXYZ Data.Matrix.SymmetryOperationsSymbols ```
src/Data/Matrix/SymmetryOperationsSymbols.hs view
@@ -46,13 +46,11 @@ -- for doctest import Data.Matrix.AsXYZ +#if MIN_VERSION_base(4,11,0) import Control.Monad.Fail (MonadFail) -#if MIN_VERSION_base(4,11,0) import qualified Control.Monad.Fail as Fail-#endif -#if MIN_VERSION_base(4,11,0) instance Fail.MonadFail (Either String) where   fail = Left #endif@@ -76,14 +74,22 @@ -- -- jpn) 与えられた対称操作の行列から、対称操作の幾何的表現を導出 --+#if MIN_VERSION_base(4,11,0) fromMatrix' :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m String+#else+fromMatrix' :: (Monad m, Integral a) => Matrix (Ratio a) -> m String+#endif fromMatrix' m = showSymmetryOperation <$> fromMatrix'' m  -- | Derivation of geometric representation of symmetry operations from given matrix of symmetry operations -- -- jpn) 与えられた対称操作の行列から、対称操作の幾何的表現を導出 --+#if MIN_VERSION_base(4,11,0) fromMatrix'' :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m (SymmetryOperation a)+#else+fromMatrix'' :: (Monad m, Integral a) => Matrix (Ratio a) -> m (SymmetryOperation a)+#endif fromMatrix'' m   -- (i)   | rotPart m == identity 3             = unitMatrixCase m
src/Data/Matrix/SymmetryOperationsSymbols/Common.hs view
@@ -1,3 +1,5 @@+{-# LANGUAGE CPP #-}+ {-| Module      : Common Description : utilities@@ -42,7 +44,9 @@  import Data.Matrix.SymmetryOperationsSymbols.Symbol +#if MIN_VERSION_base(4,11,0) import Control.Monad.Fail (MonadFail)+#endif  type ErrorMessage = String type SymbolSenseVectorOrientation = (Symbol,String,String,String)@@ -144,19 +148,26 @@  type MatrixLookupRecord a = ((Symbol,Sense,Matrix (Ratio a)),TransformedCoordinate) -lookupMatrixM :: (Monad m, MonadFail m) => Integral a => String -> [MatrixLookupRecord a] -> SymbolSenseVectorOrientation -> m TransformedCoordinate+lookupSSVO :: (Integral a) => (Symbol,String,String) -> [MatrixLookupRecord a] -> Maybe TransformedCoordinate+lookupSSVO (sym, sen, axis) d = lookup (sym, sen, rotPart . fromXYZ'' $ axis) d++#if MIN_VERSION_base(4,11,0)+lookupMatrixM :: (Monad m,MonadFail m) => Integral a => String -> [MatrixLookupRecord a] -> SymbolSenseVectorOrientation -> m TransformedCoordinate+properMatrixW :: (Monad m,MonadFail m) => SymbolSenseVectorOrientation -> m TransformedCoordinate+hexagonalMatrixW :: (Monad m,MonadFail m) => SymbolSenseVectorOrientation -> m TransformedCoordinate+#else+lookupMatrixM :: (Monad m) => Integral a => String -> [MatrixLookupRecord a] -> SymbolSenseVectorOrientation -> m TransformedCoordinate+properMatrixW :: (Monad m) => SymbolSenseVectorOrientation -> m TransformedCoordinate+hexagonalMatrixW :: (Monad m) => SymbolSenseVectorOrientation -> m TransformedCoordinate+#endif+ lookupMatrixM reason dataTable (sy,se,_,el)    = case lookupSSVO (primeSymbol sy, se, el) dataTable of       Nothing -> fail reason       Just c  -> return c -lookupSSVO :: (Integral a) => (Symbol,String,String) -> [MatrixLookupRecord a] -> Maybe TransformedCoordinate-lookupSSVO (sym, sen, axis) d = lookup (sym, sen, rotPart . fromXYZ'' $ axis) d--properMatrixW :: (Monad m, MonadFail m) => SymbolSenseVectorOrientation -> m TransformedCoordinate properMatrixW = lookupMatrixM "matrix W not found (proper)." (fromTbl properTbl) -hexagonalMatrixW :: (Monad m, MonadFail m) => SymbolSenseVectorOrientation -> m TransformedCoordinate hexagonalMatrixW = lookupMatrixM "matrix W not found (hexagonal)." (fromTbl hexagonalTbl)  fromTbl :: (Integral a) => [Tbl] -> [MatrixLookupRecord a]
src/Data/Matrix/SymmetryOperationsSymbols/GlideOrReflectionCase.hs view
@@ -1,3 +1,5 @@+{-# LANGUAGE CPP #-}+ {-| Module      : GlideOrReflectionCase Copyright   : (c) Jun Narumi, 2018@@ -27,10 +29,16 @@ import Data.Matrix.AsXYZ import qualified Data.Matrix.SymmetryOperationsSymbols.SymmetryOperation as S +#if MIN_VERSION_base(4,11,0) import Control.Monad.Fail (MonadFail)+#endif  -- | Case (ii) (c) W corresponds to a (glide) reflection+#if MIN_VERSION_base(4,11,0) glideOrReflectionCase :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m (S.SymmetryOperation a)+#else+glideOrReflectionCase :: (Monad m, Integral a) => Matrix (Ratio a) -> m (S.SymmetryOperation a)+#endif glideOrReflectionCase m = arrange m <$> solvingEquation m  arrange :: Integral a => Matrix (Ratio a) -> [Ratio a] -> S.SymmetryOperation a@@ -76,7 +84,11 @@ solvingEquation'' :: Integral a => Matrix (Ratio a) -> Maybe [Ratio a] solvingEquation'' mat = adjustAnswerOnPlane mat . toList =<< solvingEquation' mat +#if MIN_VERSION_base(4,11,0) solvingEquation :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m [Ratio a]+#else+solvingEquation :: (Monad m, Integral a) => Matrix (Ratio a) -> m [Ratio a]+#endif solvingEquation mat = case solvingEquation'' mat of   Nothing -> fail "<GlideOrReflection> when calculate equation solve."   Just a -> return a
src/Data/Matrix/SymmetryOperationsSymbols/RotInversionCase.hs view
@@ -1,3 +1,5 @@+{-# LANGUAGE CPP #-}+ {-| Module      : RotInversionCase Copyright   : (c) Jun Narumi, 2018@@ -26,13 +28,23 @@ import Data.Matrix.AsXYZ import Data.Matrix.SymmetryOperationsSymbols.SymmetryOperation +#if MIN_VERSION_base(4,11,0) import Control.Monad.Fail (MonadFail)+#endif  -- | Case (ii) (b) W corresponds to an n-fold rotation+#if MIN_VERSION_base(4,11,0) rotInversionCase :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m (SymmetryOperation a)+#else+rotInversionCase :: (Monad m, Integral a) => Matrix (Ratio a) -> m (SymmetryOperation a)+#endif rotInversionCase m = arrange m <$> calc m -calc :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m ([Ratio a], Matrix (Ratio a))    +#if MIN_VERSION_base(4,11,0)+calc :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m ([Ratio a], Matrix (Ratio a))+#else+calc :: (Monad m, Integral a) => Matrix (Ratio a) -> m ([Ratio a], Matrix (Ratio a))+#endif calc m = (,) <$> solvingEquation2 m <*> solvingEquation1 m  arrange :: Integral a => Matrix (Ratio a) -> ([Ratio a], Matrix (Ratio a)) -> SymmetryOperation a@@ -76,7 +88,11 @@ wl mat = elementwise (+) (wg mat) (transPart mat)  -- (ii) (a) solving equation (W,w)x = x+#if MIN_VERSION_base(4,11,0) solvingEquation1 :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m (Matrix (Ratio a))+#else+solvingEquation1 :: (Monad m, Integral a) => Matrix (Ratio a) -> m (Matrix (Ratio a))+#endif solvingEquation1 mat = case solvingEquation1' mat of   Nothing -> fail "<RotInv> when calculate equation (W,w)x = x"   Just a -> return a@@ -91,7 +107,11 @@     pow2 m = multStd m m     w2 = pow2 (rotPart mat) +#if MIN_VERSION_base(4,11,0) solvingEquation2 :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m [Ratio a]+#else+solvingEquation2 :: (Monad m, Integral a) => Matrix (Ratio a) -> m [Ratio a]+#endif solvingEquation2 mat = case result of     Nothing -> fail "<RotInv> when calculate equation (W,w)^2 x = x."     Just a -> return a
src/Data/Matrix/SymmetryOperationsSymbols/RotationCase.hs view
@@ -1,3 +1,5 @@+{-# LANGUAGE CPP #-}+ {-| Module      : RotationCase Copyright   : (c) Jun Narumi, 2018@@ -25,10 +27,16 @@ import Data.Matrix.AsXYZ import Data.Matrix.SymmetryOperationsSymbols.SymmetryOperation +#if MIN_VERSION_base(4,11,0) import Control.Monad.Fail (MonadFail)+#endif  -- | Case (ii) (a) W corresponds to a rotoinversion+#if MIN_VERSION_base(4,11,0) nFoldRotationCase :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m (SymmetryOperation a)+#else+nFoldRotationCase :: (Monad m, Integral a) => Matrix (Ratio a) -> m (SymmetryOperation a)+#endif nFoldRotationCase m = arrange m <$> solvingEquation m  arrange :: Integral a => Matrix (Ratio a) -> [Ratio a] -> SymmetryOperation a@@ -98,7 +106,11 @@   sol <- solvingEquation' mat   adjustAnswerOnAxis mat (toList sol) +#if MIN_VERSION_base(4,11,0) solvingEquation :: (Monad m, MonadFail m, Integral a) => Matrix (Ratio a) -> m [Ratio a]+#else+solvingEquation :: (Monad m, Integral a) => Matrix (Ratio a) -> m [Ratio a]+#endif solvingEquation mat = case solvingEquation'' mat of   Nothing -> fail "<Rot> when calculate equation."   Just a -> return a
symmetry-operations-symbols.cabal view
@@ -4,11 +4,13 @@ -- -- see: https://github.com/sol/hpack ----- hash: ad9aae34126c6880e0673941bf26f931a32589140d48d68735fe3519f77eb9b5+-- hash: 82bb89113dfde6977e72f2ae43146bc90ee15ade89e77e8e6e75ab49bc58b94c  name:           symmetry-operations-symbols-version:        0.0.1.2+version:        0.0.1.3+synopsis:       Derivation of symbols and coordinate triplets Library description:    Please see the README on GitHub at <https://github.com/narumij/symmetry-operations-symbols#readme>+category:       Chemistry homepage:       https://github.com/narumij/symmetry-operations-symbols#readme bug-reports:    https://github.com/narumij/symmetry-operations-symbols/issues author:         Jun Narumi