From 46762f40a4cf5bea8983d49e280e2960ea130714 Mon Sep 17 00:00:00 2001 From: Douwe Schulte Date: Tue, 25 Jan 2022 13:22:00 +0100 Subject: [PATCH] Refactored and updated changelog --- changelog.md | 3 + src/reference/crystal_transformations.txt | 21426 +++++++++++++++++++ src/reference/hall_symbols.txt | 232 + src/reference/hermann_mauguin_symbols.txt | 232 + src/reference_tables.rs | 21894 +------------------- src/structs/atom.rs | 20 +- tests/clipped.rs | 2 +- tests/wrapping_atom_number.rs | 2 +- tests/wrapping_residue_number.rs | 2 +- 9 files changed, 21912 insertions(+), 21901 deletions(-) create mode 100644 src/reference/crystal_transformations.txt create mode 100644 src/reference/hall_symbols.txt create mode 100644 src/reference/hermann_mauguin_symbols.txt diff --git a/changelog.md b/changelog.md index 82d4084..9ab0b48 100644 --- a/changelog.md +++ b/changelog.md @@ -3,9 +3,12 @@ All versions are properly annotated on [github](https://github.com/douweschulte/ ### upcoming * Implemented `find` method on all levels in the PDB, this should allow for human friendly atom(s) searching. + `pdb.find(Term::ConformerName("ALA".to_string()) + Term::AtomName("CA".to_string()))` * Added `bounding_box` to the PDB struct. * Extended `atomic_number` to take the first character of the name if this is one of "CHONS" and the element is unset and the name is not an element name. * Respecified the dependencies versions to allow cargo to more often reuse dependencies in complex projects. +* Updated covalent bond radii to work in Å as well (was picometers). +* Added `atom.overlaps_bound()` which uses covalent bond radii instead of unbound radii. (Thanks to raised issue) ### v0.8.0 'All the hierarchy' * Added support for residue serial numbers over 9999 and atom serial numbers over 99999 for PDB files. 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0.0], + [1.0, 0.0, 0.0, 0.0], + ], + [ + [0.0, 0.0, 1.0, 0.25], + [0.0, 1.0, 0.0, 0.25], + [1.0, 0.0, 0.0, 0.25], + ], + [ + [0.0, 1.0, 0.0, 0.0], + [0.0, 0.0, 1.0, 0.5], + [-1.0, 0.0, 0.0, 0.0], + ], + [ + [0.0, 0.0, -1.0, -0.25], + [0.0, 1.0, 0.0, -0.25], + [-1.0, 0.0, 0.0, 0.25], + ], + [ + [0.0, 0.0, 1.0, -0.25], + [0.0, -1.0, 0.0, 0.25], + [-1.0, 0.0, 0.0, -0.25], + ], + ], +] \ No newline at end of file diff --git a/src/reference/hall_symbols.txt b/src/reference/hall_symbols.txt new file mode 100644 index 0000000..596c369 --- /dev/null +++ b/src/reference/hall_symbols.txt @@ -0,0 +1,232 @@ +&[ + "P 1", + "-P 1", + "P 2y", + "P 2yb", + "C 2y", + "P -2y", + "P -2yc", + "C -2y", + "C -2yc", + "-P 2y", + "-P 2yb", + "-C 2y", + "-P 2yc", + "-P 2ybc", + "-C 2yc", + " P 2 2", + "P 2c 2", + "P 2 2ab", + "P 2ac 2ab", + "C 2c 2", + "C 2 2", + "F 2 2", + "I 2 2", + "I 2b 2c", + "P 2 -2", + "P 2c -2", + "P 2 -2c", + "P 2 -2a", + "P 2c -2ac", + "P 2 -2bc", + "P 2ac -2", + "P 2 -2ab", + "P 2c -2n", + "P 2 -2n", + "C 2 -2", + "C 2c -2", + "C 2 -2c", + "A 2 -2", + "A 2 -2b", + "A 2 -2a", + "A 2 -2ab", + "F 2 -2", + "F 2 -2d", + "I 2 -2", + "I 2 -2c", + "I 2 -2a", + "-P 2 2", + "-P 2ab 2bc", + "-P 2 2c", + "-P 2ab 2b", + "-P 2a 2a", + "-P 2a 2bc", + "-P 2ac 2", + "-P 2a 2ac", + "-P 2 2ab", + "-P 2ab 2ac", + "-P 2c 2b", + "-P 2 2n", + "-P 2ab 2a", + "-P 2n 2ab", + "-P 2ac 2ab", + "-P 2ac 2n", + "-C 2c 2", + "-C 2ac 2", + "-C 2 2", + "-C 2 2c", + "-C 2a 2", + "-C 2a 2ac", + "-F 2 2", + "-F 2uv 2vw", + "-I 2 2", + "-I 2 2c", + "-I 2b 2c", + "-I 2b 2", + "P 4", + "P 4w", + "P 4c", + "P 4cw", + "I 4", + "I 4bw", + "P -4", + "I -4", + "-P 4", + "-P 4c", + "-P 4a", + "-P 4bc", + "-I 4", + "-I 4ad", + "P 4 2", + "P 4ab 2ab", + "P 4w 2c", + "P 4abw 2nw", + "P 4c 2", + "P 4n 2n", + "P 4cw 2c", + "P 4nw 2abw", + "I 4 2", + "I 4bw 2bw", + "P 4 -2", + "P 4 -2ab", + "P 4c -2c", + "P 4n -2n", + "P 4 -2c", + "P 4 -2n", + "P 4c -2", + "P 4c -2ab", + "I 4 -2", + "I 4 -2c", + "I 4bw -2", + "I 4bw -2c", + "P -4 2", + "P -4 2c", + "P -4 2ab", + "P -4 2n", + "P -4 -2", + "P -4 -2c", + "P -4 -2ab", + "P -4 -2n", + "I -4 -2", + "I -4 -2c", + "I -4 2", + "I -4 2bw", + "-P 4 2", + "-P 4 2c", + "-P 4a 2b", + "-P 4a 2bc", + "-P 4 2ab", + "-P 4 2n", + "-P 4a 2a", + "-P 4a 2ac", + "-P 4c 2", + "-P 4c 2c", + "-P 4ac 2b", + "-P 4ac 2bc", + "-P 4c 2ab", + "-P 4n 2n", + "-P 4ac 2a", + "-P 4ac 2ac", + "-I 4 2", + "-I 4 2c", + "-I 4bd 2", + "-I 4bd 2c", + "P 3", + "P 31", + "P 32", + "R 3", + "-P 3", + "-R 3", + "P 3 2", + "P 3 2\"", + "P 31 2 (0 0 4)", + "P 31 2\"", + "P 32 2 (0 0 2)", + "P 32 2\"", + "R 3 2\"", + "P 3 -2\"", + "P 3 -2", + "P 3 -2\"c", + "P 3 -2c", + "R 3 -2\"", + "R 3 -2\"c", + "-P 3 2", + "-P 3 2c", + "-P 3 2\"", + "-P 3 2\"c", + "-R 3 2\"", + "-R 3 2\"c", + "P 6", + "P 61", + "P 65", + "P 62", + "P 64", + "P 6c", + "P -6", + "-P 6", + "-P 6c", + "P 6 2", + "P 61 2 (0 0 5)", + "P 65 2 (0 0 1)", + "P 62 2 (0 0 4)", + "P 64 2 (0 0 2)", + "P 6c 2c", + "P 6 -2", + "P 6 -2c", + "P 6c -2", + "P 6c -2c", + "P -6 2", + "P -6c 2", + "P -6 -2", + "P -6c -2c", + "-P 6 2", + "-P 6 2c", + "-P 6c 2", + "-P 6c 2c", + "P 2 2 3", + "F 2 2 3", + "I 2 2 3", + "P 2ac 2ab 3", + "I 2b 2c 3", + "-P 2 2 3", + "-P 2ab 2bc 3", + "-F 2 2 3", + "-F 2uv 2vw 3", + "-I 2 2 3", + "-P 2ac 2ab 3", + "-I 2b 2c 3", + "P 4 2 3", + "P 4n 2 3", + "F 4 2 3", + "F 4d 2 3", + "I 4 2 3", + "P 4acd 2ab 3", + "P 4bd 2ab 3", + "I 4bd 2c 3", + "P -4 2 3", + "F -4 2 3", + "I -4 2 3", + "P -4n 2 3", + "F -4a 2 3", + "I -4bd 2c 3", + "-P 4 2 3", + "-P 4a 2bc 3", + "-P 4n 2 3", + "-P 4bc 2bc 3", + "-F 4 2 3", + "-F 4a 2 3", + "-F 4vw 2vw 3", + "-F 4ud 2vw 3", + "-I 4 2 3", + "-I 4bd 2c 3", +] \ No newline at end of file diff --git a/src/reference/hermann_mauguin_symbols.txt b/src/reference/hermann_mauguin_symbols.txt new file mode 100644 index 0000000..29f603a --- /dev/null +++ b/src/reference/hermann_mauguin_symbols.txt @@ -0,0 +1,232 @@ +&[ + "P 1", + "P -1", + "P 1 2 1", + "P 1 21 1", + "C 1 2 1", + "P 1 m 1", + "P 1 c 1", + "C 1 m 1", + "C 1 c 1", + "P 1 2/m 1", + "P 1 21/m 1", + "C 1 2/m 1", + "P 1 2/c 1", + "P 1 21/c 1", + "C 1 2/c 1", + "P 2 2 2", + "P 2 2 21", + "P 21 21 2", + "P 21 21 21", + "C 2 2 21", + "C 2 2 2", + "F 2 2 2", + "I 2 2 2", + "I 21 21 21", + "P m m 2", + "P m c 21", + "P c c 2", + "P m a 2", + "P c a 21", + "P n c 2", + "P m n 21", + "P b a 2", + "P n a 21", + "P n n 2", + "C m m 2", + "C m c 21", + "C c c 2", + "A m m 2", + "A b m 2", + "A m a 2", + "A b a 2", + "F m m 2", + "F d d 2", + "I m m 2", + "I b a 2", + "I m a 2", + "P m m m", + "P n n n :2", + "P c c m", + "P b a n :2", + "P m m a", + "P n n a", + "P m n a", + "P c c a", + "P b a m", + "P c c n", + "P b c m", + "P n n m", + "P m m n :2", + "P b c n", + "P b c a", + "P n m a", + "C m c m", + "C m c a", + "C m m m", + "C c c m", + "C m m a", + "C c c a :2", + "F m m m", + "F d d d :2", + "I m m m", + "I b a m", + "I b c a", + "I m m a", + "P 4", + "P 41", + "P 42", + "P 43", + "I 4", + "I 41", + "P -4", + "I -4", + "P 4/m", + "P 42/m", + "P 4/n :2", + "P 42/n :2", + "I 4/m", + "I 41/a :2", + "P 4 2 2", + "P 4 21 2", + "P 41 2 2", + "P 41 21 2", + "P 42 2 2", + "P 42 21 2", + "P 43 2 2", + "P 43 21 2", + "I 4 2 2", + "I 41 2 2", + "P 4 m m", + "P 4 b m", + "P 42 c m", + "P 42 n m", + "P 4 c c", + "P 4 n c", + "P 42 m c", + "P 42 b c", + "I 4 m m", + "I 4 c m", + "I 41 m d", + "I 41 c d", + "P -4 2 m", + "P -4 2 c", + "P -4 21 m", + "P -4 21 c", + "P -4 m 2", + "P -4 c 2", + "P -4 b 2", + "P -4 n 2", + "I -4 m 2", + "I -4 c 2", + "I -4 2 m", + "I -4 2 d", + "P 4/m m m", + "P 4/m c c", + "P 4/n b m :2", + "P 4/n n c :2", + "P 4/m b m", + "P 4/m n c", + "P 4/n m m :2", + "P 4/n c c :2", + "P 42/m m c", + "P 42/m c m", + "P 42/n b c :2", + "P 42/n n m :2", + "P 42/m b c", + "P 42/m n m", + "P 42/n m c :2", + "P 42/n c m :2", + "I 4/m m m", + "I 4/m c m", + "I 41/a m d :2", + "I 41/a c d :2", + "P 3", + "P 31", + "P 32", + "R 3 :h", + "P -3", + "R -3 :h", + "P 3 1 2", + "P 3 2 1", + "P 31 1 2", + "P 31 2 1", + "P 32 1 2", + "P 32 2 1", + "R 3 2 :h", + "P 3 m 1", + "P 3 1 m", + "P 3 c 1", + "P 3 1 c", + "R 3 m :h", + "R 3 c :h", + "P -3 1 m", + "P -3 1 c", + "P -3 m 1", + "P -3 c 1", + "R -3 m :h", + "R -3 c :h", + "P 6", + "P 61", + "P 65", + "P 62", + "P 64", + "P 63", + "P -6", + "P 6/m", + "P 63/m", + "P 6 2 2", + "P 61 2 2", + "P 65 2 2", + "P 62 2 2", + "P 64 2 2", + "P 63 2 2", + "P 6 m m", + "P 6 c c", + "P 63 c m", + "P 63 m c", + "P -6 m 2", + "P -6 c 2", + "P -6 2 m", + "P -6 2 c", + "P 6/m m m", + "P 6/m c c", + "P 63/m c m", + "P 63/m m c", + "P 2 3", + "F 2 3", + "I 2 3", + "P 21 3", + "I 21 3", + "P m -3", + "P n -3 :2", + "F m -3", + "F d -3 :2", + "I m -3", + "P a -3", + "I a -3", + "P 4 3 2", + "P 42 3 2", + "F 4 3 2", + "F 41 3 2", + "I 4 3 2", + "P 43 3 2", + "P 41 3 2", + "I 41 3 2", + "P -4 3 m", + "F -4 3 m", + "I -4 3 m", + "P -4 3 n", + "F -4 3 c", + "I -4 3 d", + "P m -3 m", + "P n -3 n :2", + "P m -3 n", + "P n -3 m :2", + "F m -3 m", + "F m -3 c", + "F d -3 m :2", + "F d -3 c :2", + "I m -3 m", + "I a -3 d", +] \ No newline at end of file diff --git a/src/reference_tables.rs b/src/reference_tables.rs index d1fcb15..1bb1ea1 100644 --- a/src/reference_tables.rs +++ b/src/reference_tables.rs @@ -282,21897 +282,11 @@ const BACKBONE_NAMES: &[&str] = &[ ]; /// The list of Hermann Mauguin symbols in the same order as in the handbook -const HERMANN_MAUGUIN_SYMBOL: &[&str] = &[ - "P 1", - "P -1", - "P 1 2 1", - "P 1 21 1", - "C 1 2 1", - "P 1 m 1", - "P 1 c 1", - "C 1 m 1", - "C 1 c 1", - "P 1 2/m 1", - "P 1 21/m 1", - "C 1 2/m 1", - "P 1 2/c 1", - "P 1 21/c 1", - "C 1 2/c 1", - "P 2 2 2", - "P 2 2 21", - "P 21 21 2", - "P 21 21 21", - "C 2 2 21", - "C 2 2 2", - "F 2 2 2", - "I 2 2 2", - "I 21 21 21", - "P m m 2", - "P m c 21", - "P c c 2", - "P m a 2", - "P c a 21", - "P n c 2", - "P m n 21", - "P b a 2", - "P n a 21", - "P n n 2", - "C m m 2", - "C m c 21", - "C c c 2", - "A m m 2", - "A b m 2", - "A m a 2", - "A b a 2", - "F m m 2", - "F d d 2", - "I m m 2", - "I b a 2", - "I m a 2", - "P m m m", - "P n n n :2", - "P c c m", - "P b a n :2", - "P m m a", - "P n n a", - "P m n a", - "P c c a", - "P b a m", - "P c c n", - "P b c m", - "P n n m", - "P m m n :2", - "P b c n", - "P b c a", - "P n m a", - "C m c m", - "C m c a", - "C m m m", - "C c c m", - "C m m a", - "C c c a :2", - "F m m m", - "F d d d :2", - "I m m m", - "I b a m", - "I b c a", - "I m m a", - "P 4", - "P 41", - "P 42", - "P 43", - "I 4", - "I 41", - "P -4", - "I -4", - "P 4/m", - "P 42/m", - "P 4/n :2", - "P 42/n :2", - "I 4/m", - "I 41/a :2", - "P 4 2 2", - "P 4 21 2", - "P 41 2 2", - "P 41 21 2", - "P 42 2 2", - "P 42 21 2", - "P 43 2 2", - "P 43 21 2", - "I 4 2 2", - "I 41 2 2", - "P 4 m m", - "P 4 b m", - "P 42 c m", - "P 42 n m", - "P 4 c c", - "P 4 n c", - "P 42 m c", - "P 42 b c", - "I 4 m m", - "I 4 c m", - "I 41 m d", - "I 41 c d", - "P -4 2 m", - "P -4 2 c", - "P -4 21 m", - "P -4 21 c", - "P -4 m 2", - "P -4 c 2", - "P -4 b 2", - "P -4 n 2", - "I -4 m 2", - "I -4 c 2", - "I -4 2 m", - "I -4 2 d", - "P 4/m m m", - "P 4/m c c", - "P 4/n b m :2", - "P 4/n n c :2", - "P 4/m b m", - "P 4/m n c", - "P 4/n m m :2", - "P 4/n c c :2", - "P 42/m m c", - "P 42/m c m", - "P 42/n b c :2", - "P 42/n n m :2", - "P 42/m b c", - "P 42/m n m", - "P 42/n m c :2", - "P 42/n c m :2", - "I 4/m m m", - "I 4/m c m", - "I 41/a m d :2", - "I 41/a c d :2", - "P 3", - "P 31", - "P 32", - "R 3 :h", - "P -3", - "R -3 :h", - "P 3 1 2", - "P 3 2 1", - "P 31 1 2", - "P 31 2 1", - "P 32 1 2", - "P 32 2 1", - "R 3 2 :h", - "P 3 m 1", - "P 3 1 m", - "P 3 c 1", - "P 3 1 c", - "R 3 m :h", - "R 3 c :h", - "P -3 1 m", - "P -3 1 c", - "P -3 m 1", - "P -3 c 1", - "R -3 m :h", - "R -3 c :h", - "P 6", - "P 61", - "P 65", - "P 62", - "P 64", - "P 63", - "P -6", - "P 6/m", - "P 63/m", - "P 6 2 2", - "P 61 2 2", - "P 65 2 2", - "P 62 2 2", - "P 64 2 2", - "P 63 2 2", - "P 6 m m", - "P 6 c c", - "P 63 c m", - "P 63 m c", - "P -6 m 2", - "P -6 c 2", - "P -6 2 m", - "P -6 2 c", - "P 6/m m m", - "P 6/m c c", - "P 63/m c m", - "P 63/m m c", - "P 2 3", - "F 2 3", - "I 2 3", - "P 21 3", - "I 21 3", - "P m -3", - "P n -3 :2", - "F m -3", - "F d -3 :2", - "I m -3", - "P a -3", - "I a -3", - "P 4 3 2", - "P 42 3 2", - "F 4 3 2", - "F 41 3 2", - "I 4 3 2", - "P 43 3 2", - "P 41 3 2", - "I 41 3 2", - "P -4 3 m", - "F -4 3 m", - "I -4 3 m", - "P -4 3 n", - "F -4 3 c", - "I -4 3 d", - "P m -3 m", - "P n -3 n :2", - "P m -3 n", - "P n -3 m :2", - "F m -3 m", - "F m -3 c", - "F d -3 m :2", - "F d -3 c :2", - "I m -3 m", - "I a -3 d", -]; +const HERMANN_MAUGUIN_SYMBOL: &[&str] = include!("reference/hermann_mauguin_symbols.txt"); /// The list of Hall crystal symmetry symbols in the same order as in the handbook (and the Hermann Mauguin table above) -const HALL_SYMBOL: &[&str] = &[ - "P 1", - "-P 1", - "P 2y", - "P 2yb", - "C 2y", - "P -2y", - "P -2yc", - "C -2y", - "C -2yc", - "-P 2y", - "-P 2yb", - "-C 2y", - "-P 2yc", - "-P 2ybc", - "-C 2yc", - " P 2 2", - "P 2c 2", - "P 2 2ab", - "P 2ac 2ab", - "C 2c 2", - "C 2 2", - "F 2 2", - "I 2 2", - "I 2b 2c", - "P 2 -2", - "P 2c -2", - "P 2 -2c", - "P 2 -2a", - "P 2c -2ac", - "P 2 -2bc", - "P 2ac -2", - "P 2 -2ab", - "P 2c -2n", - "P 2 -2n", - "C 2 -2", - "C 2c -2", - "C 2 -2c", - "A 2 -2", - "A 2 -2b", - "A 2 -2a", - "A 2 -2ab", - "F 2 -2", - "F 2 -2d", - "I 2 -2", - "I 2 -2c", - "I 2 -2a", - "-P 2 2", - "-P 2ab 2bc", - "-P 2 2c", - "-P 2ab 2b", - "-P 2a 2a", - "-P 2a 2bc", - "-P 2ac 2", - "-P 2a 2ac", - "-P 2 2ab", - "-P 2ab 2ac", - "-P 2c 2b", - "-P 2 2n", - "-P 2ab 2a", - "-P 2n 2ab", - "-P 2ac 2ab", - "-P 2ac 2n", - "-C 2c 2", - "-C 2ac 2", - "-C 2 2", - "-C 2 2c", - "-C 2a 2", - "-C 2a 2ac", - "-F 2 2", - "-F 2uv 2vw", - "-I 2 2", - "-I 2 2c", - "-I 2b 2c", - "-I 2b 2", - "P 4", - "P 4w", - "P 4c", - "P 4cw", - "I 4", - "I 4bw", - "P -4", - "I -4", - "-P 4", - "-P 4c", - "-P 4a", - "-P 4bc", - "-I 4", - "-I 4ad", - "P 4 2", - "P 4ab 2ab", - "P 4w 2c", - "P 4abw 2nw", - "P 4c 2", - "P 4n 2n", - "P 4cw 2c", - "P 4nw 2abw", - "I 4 2", - "I 4bw 2bw", - "P 4 -2", - "P 4 -2ab", - "P 4c -2c", - "P 4n -2n", - "P 4 -2c", - "P 4 -2n", - "P 4c -2", - "P 4c -2ab", - "I 4 -2", - "I 4 -2c", - "I 4bw -2", - "I 4bw -2c", - "P -4 2", - "P -4 2c", - "P -4 2ab", - "P -4 2n", - "P -4 -2", - "P -4 -2c", - "P -4 -2ab", - "P -4 -2n", - "I -4 -2", - "I -4 -2c", - "I -4 2", - "I -4 2bw", - "-P 4 2", - "-P 4 2c", - "-P 4a 2b", - "-P 4a 2bc", - "-P 4 2ab", - "-P 4 2n", - "-P 4a 2a", - "-P 4a 2ac", - "-P 4c 2", - "-P 4c 2c", - "-P 4ac 2b", - "-P 4ac 2bc", - "-P 4c 2ab", - "-P 4n 2n", - "-P 4ac 2a", - "-P 4ac 2ac", - "-I 4 2", - "-I 4 2c", - "-I 4bd 2", - "-I 4bd 2c", - "P 3", - "P 31", - "P 32", - "R 3", - "-P 3", - "-R 3", - "P 3 2", - "P 3 2\"", - "P 31 2 (0 0 4)", - "P 31 2\"", - "P 32 2 (0 0 2)", - "P 32 2\"", - "R 3 2\"", - "P 3 -2\"", - "P 3 -2", - "P 3 -2\"c", - "P 3 -2c", - "R 3 -2\"", - "R 3 -2\"c", - "-P 3 2", - "-P 3 2c", - "-P 3 2\"", - "-P 3 2\"c", - "-R 3 2\"", - "-R 3 2\"c", - "P 6", - "P 61", - "P 65", - "P 62", - "P 64", - "P 6c", - "P -6", - "-P 6", - "-P 6c", - "P 6 2", - "P 61 2 (0 0 5)", - "P 65 2 (0 0 1)", - "P 62 2 (0 0 4)", - "P 64 2 (0 0 2)", - "P 6c 2c", - "P 6 -2", - "P 6 -2c", - "P 6c -2", - "P 6c -2c", - "P -6 2", - "P -6c 2", - "P -6 -2", - "P -6c -2c", - "-P 6 2", - "-P 6 2c", - "-P 6c 2", - "-P 6c 2c", - "P 2 2 3", - "F 2 2 3", - "I 2 2 3", - "P 2ac 2ab 3", - "I 2b 2c 3", - "-P 2 2 3", - "-P 2ab 2bc 3", - "-F 2 2 3", - "-F 2uv 2vw 3", - "-I 2 2 3", - "-P 2ac 2ab 3", - "-I 2b 2c 3", - "P 4 2 3", - "P 4n 2 3", - "F 4 2 3", - "F 4d 2 3", - "I 4 2 3", - "P 4acd 2ab 3", - "P 4bd 2ab 3", - "I 4bd 2c 3", - "P -4 2 3", - "F -4 2 3", - "I -4 2 3", - "P -4n 2 3", - "F -4a 2 3", - "I -4bd 2c 3", - "-P 4 2 3", - "-P 4a 2bc 3", - "-P 4n 2 3", - "-P 4bc 2bc 3", - "-F 4 2 3", - "-F 4a 2 3", - "-F 4vw 2vw 3", - "-F 4ud 2vw 3", - "-I 4 2 3", - "-I 4bd 2c 3", -]; +const HALL_SYMBOL: &[&str] = include!("reference/hall_symbols.txt"); /// Reworked from CCTBX output (Jan 2021) -const SYMBOL_TRANSFORMATION: &[&[[[f64; 4]; 3]]] = &[ - &[], - &[[ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ]], - &[[ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ]], - &[[ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ]], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - ], - &[[ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.0], - ]], - &[[ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.5], - ]], - &[ - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.0], - ], - ], - &[ - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.5], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.5], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.0], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, -0.5], - [0.0, 0.0, 1.0, 0.0], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.0], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.5], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, -0.5], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.5], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, -0.5], - [0.0, 0.0, 1.0, -0.5], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.5], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, -0.5], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.5], - ], - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, -0.5], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.5], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.5], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.5], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.5], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.5], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.5], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.5], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.5], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - ], - ], - &[ - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.0], - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.0], - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, -1.0, 0.0], - ], - [ - [1.0, 0.0, 0.0, 0.0], - 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[1.0, 0.0, 0.0, 0.5], - [0.0, -1.0, 0.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.25], - [0.0, 0.0, 1.0, 0.25], - [0.0, -1.0, 0.0, -0.25], - ], - [ - [0.0, 0.0, -1.0, 0.5], - [1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.0], - ], - [ - [-1.0, 0.0, 0.0, 0.25], - [0.0, 0.0, -1.0, -0.25], - [0.0, 1.0, 0.0, -0.25], - ], - [ - [0.0, 0.0, 1.0, 0.0], - [-1.0, 0.0, 0.0, 0.5], - [0.0, 1.0, 0.0, 0.5], - ], - [ - [1.0, 0.0, 0.0, 0.25], - [0.0, 0.0, 1.0, 0.25], - [0.0, 1.0, 0.0, 0.25], - ], - [ - [0.0, -1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.5], - [-1.0, 0.0, 0.0, 0.5], - ], - [ - [0.0, -1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.0], - [1.0, 0.0, 0.0, 0.5], - ], - [ - [0.0, 0.0, -1.0, -0.25], - [0.0, -1.0, 0.0, 0.25], - [1.0, 0.0, 0.0, 0.25], - ], - [ - [0.0, 1.0, 0.0, 0.5], - [0.0, 0.0, -1.0, 0.0], - [1.0, 0.0, 0.0, 0.0], - ], - [ - [0.0, 0.0, 1.0, 0.25], - [0.0, 1.0, 0.0, 0.25], - [1.0, 0.0, 0.0, 0.25], - ], - [ - [0.0, 1.0, 0.0, 0.0], - [0.0, 0.0, 1.0, 0.5], - [-1.0, 0.0, 0.0, 0.0], - ], - [ - [0.0, 0.0, -1.0, -0.25], - [0.0, 1.0, 0.0, -0.25], - [-1.0, 0.0, 0.0, 0.25], - ], - [ - [0.0, 0.0, 1.0, -0.25], - [0.0, -1.0, 0.0, 0.25], - [-1.0, 0.0, 0.0, -0.25], - ], - ], -]; +const SYMBOL_TRANSFORMATION: &[&[[[f64; 4]; 3]]] = + include!("reference/crystal_transformations.txt"); diff --git a/src/structs/atom.rs b/src/structs/atom.rs index c3f05a3..ddf92fb 100644 --- a/src/structs/atom.rs +++ b/src/structs/atom.rs @@ -44,17 +44,19 @@ impl Atom { pub fn new( hetero: bool, serial_number: usize, - atom_name: &str, + atom_name: impl Into, x: f64, y: f64, z: f64, occupancy: f64, b_factor: f64, - element: &str, + element: impl Into, charge: isize, ) -> Option { - if valid_identifier(atom_name) - && valid_identifier(element) + let atom_name = atom_name.into(); + let element = element.into(); + if valid_identifier(&atom_name) + && valid_identifier(&element) && x.is_finite() && y.is_finite() && z.is_finite() @@ -203,8 +205,9 @@ impl Atom { /// For PDB files the name can at most contain 4 characters. /// If the name is invalid an error message is provided. /// The name can only contain valid characters, the ASCII graphic characters (`char.is_ascii_graphic() || char == ' '`). - pub fn set_name(&mut self, new_name: &str) -> Result<(), String> { - if !valid_identifier(new_name) { + pub fn set_name(&mut self, new_name: impl Into) -> Result<(), String> { + let new_name = new_name.into(); + if !valid_identifier(&new_name) { Err(format!( "New name has invalid characters for atom {} name {}", self.serial_number, new_name @@ -281,8 +284,9 @@ impl Atom { /// For PDB files the element can at most contain 2 characters. /// If the element is invalid an error message is provided. /// The element can only contain valid characters, the ASCII graphic characters (`char.is_ascii_graphic() || char == ' '`). - pub fn set_element(&mut self, new_element: &str) -> Result<(), String> { - if !valid_identifier(new_element) { + pub fn set_element(&mut self, new_element: impl Into) -> Result<(), String> { + let new_element = new_element.into(); + if !valid_identifier(&new_element) { Err(format!( "New element has invalid characters for atom {} name {}", self.serial_number, new_element diff --git a/tests/clipped.rs b/tests/clipped.rs index c822774..749d20e 100644 --- a/tests/clipped.rs +++ b/tests/clipped.rs @@ -7,7 +7,7 @@ use std::io::{BufRead, BufReader}; #[test] fn clipped() { let (pdb, errors) = pdbtbx::open("example-pdbs/large.pdb", StrictnessLevel::Strict).unwrap(); - let pdb_errors = save(pdb.clone(), &("dump/large.pdb"), StrictnessLevel::Loose); + let pdb_errors = save(pdb, "dump/large.pdb", StrictnessLevel::Loose); print!("{:?}", errors); print!("{:?}", pdb_errors); let file = File::open("dump/large.pdb").unwrap(); diff --git a/tests/wrapping_atom_number.rs b/tests/wrapping_atom_number.rs index bc2ae42..de7dc6f 100644 --- a/tests/wrapping_atom_number.rs +++ b/tests/wrapping_atom_number.rs @@ -4,7 +4,7 @@ use pdbtbx::*; #[test] fn wrapping_residue_number() { let (pdb, errors) = pdbtbx::open("example-pdbs/large.pdb", StrictnessLevel::Strict).unwrap(); - let pdb_errors = save(pdb.clone(), &("dump/large.pdb"), StrictnessLevel::Loose); + let pdb_errors = save(pdb.clone(), "dump/large.pdb", StrictnessLevel::Loose); let (pdb2, _) = pdbtbx::open("dump/large.pdb", StrictnessLevel::Strict).unwrap(); print!("{:?}", errors); print!("{:?}", pdb_errors); diff --git a/tests/wrapping_residue_number.rs b/tests/wrapping_residue_number.rs index 50abb19..dea8f8a 100644 --- a/tests/wrapping_residue_number.rs +++ b/tests/wrapping_residue_number.rs @@ -4,7 +4,7 @@ use pdbtbx::*; #[test] fn wrapping_residue_number() { let (pdb, errors) = pdbtbx::open("example-pdbs/eq.pdb", StrictnessLevel::Strict).unwrap(); - let pdb_errors = save(pdb.clone(), &("dump/eq.pdb"), StrictnessLevel::Loose); + let pdb_errors = save(pdb.clone(), "dump/eq.pdb", StrictnessLevel::Loose); let (pdb2, _) = pdbtbx::open("dump/eq.pdb", StrictnessLevel::Strict).unwrap(); print!("{:?}", errors); print!("{:?}", pdb_errors);