gchemol_core/
lib.rs

1// [[file:../gchemol-core.note::cb1b201a][cb1b201a]]
2//===============================================================================#
3//   DESCRIPTION:  molecule object repsented in graph data structure
4//
5//         NOTES:  based on petgraph
6//        AUTHOR:  Wenping Guo <ybyygu@gmail.com>
7//       CREATED:  <2018-04-12 Thu 15:48>
8//===============================================================================#
9
10#![deny(missing_docs)] // rustdoc will fail if there is missing docs
11#![deny(clippy::all)]
12// cb1b201a ends here
13
14// [[file:../gchemol-core.note::*header][header:3]]
15//!# Core chemical objects for gchemol
16// header:3 ends here
17
18// [[file:../gchemol-core.note::92c9c7da][92c9c7da]]
19mod atom;
20mod bond;
21mod data;
22mod element;
23mod formula;
24mod lattice;
25mod molecule;
26mod property;
27
28#[cfg(feature = "adhoc")]
29mod clean;
30#[cfg(feature = "adhoc")]
31mod connect;
32#[cfg(feature = "adhoc")]
33mod freeze;
34#[cfg(feature = "adhoc")]
35mod geometry;
36#[cfg(feature = "adhoc")]
37mod inertia;
38#[cfg(feature = "adhoc")]
39mod order;
40#[cfg(feature = "adhoc")]
41mod ring;
42#[cfg(feature = "adhoc")]
43mod topology;
44
45#[cfg(feature = "adhoc")]
46pub use crate::freeze::Mask;
47
48#[cfg(feature = "adhoc")]
49mod selection;
50
51// #[cfg(feature = "adhoc")]
52// pub mod images;
53// 92c9c7da ends here
54
55// [[file:../gchemol-core.note::*common][common:1]]
56/// shared dependencies in crate
57pub(crate) mod common {
58    pub use gchemol_graph::{NodeIndex, NxGraph};
59    pub use gut::prelude::*;
60}
61// common:1 ends here
62
63// [[file:../gchemol-core.note::3a22317c][3a22317c]]
64pub use crate::atom::*;
65pub use crate::bond::*;
66pub use crate::element::*;
67pub use crate::lattice::*;
68pub use crate::molecule::*;
69
70pub use crate::property::PropertyStore;
71
72#[cfg(feature = "adhoc")]
73/// For neighboring atoms search
74pub mod neighbors {
75    pub use ::neighbors::*;
76}
77// 3a22317c ends here