molrs/
bond.rs

1use std::cmp::Ordering;
2
3#[derive(Debug)]
4pub enum BondError {
5    InvalidBondChar(char),
6    AtomBondedToSelf,
7}
8
9#[derive(Clone, Copy, Debug, Default, PartialEq, Eq)]
10pub enum BondType {
11    #[default]
12    Default,
13    Single,
14    Up,
15    Down,
16    Delocalized,
17    Double,
18    Triple,
19    Quadruple,
20    Dative,
21}
22
23impl TryFrom<char> for BondType {
24    type Error = BondError;
25
26    fn try_from(value: char) -> Result<Self, Self::Error> {
27        match value {
28            ' ' => Ok(BondType::Default),
29            '-' => Ok(BondType::Single),
30            '/' => Ok(BondType::Up),
31            '\\' => Ok(BondType::Down),
32            ':' => Ok(BondType::Delocalized),
33            '=' => Ok(BondType::Double),
34            '#' => Ok(BondType::Triple),
35            '$' => Ok(BondType::Quadruple),
36            _ => Err(BondError::InvalidBondChar(value)),
37        }
38    }
39}
40
41impl From<BondType> for char {
42    fn from(value: BondType) -> Self {
43        match value {
44            BondType::Default => ' ',
45            BondType::Single => '-',
46            BondType::Up => '/',
47            BondType::Down => '\\',
48            BondType::Delocalized => ':',
49            BondType::Double => '=',
50            BondType::Triple => '#',
51            BondType::Quadruple => '$',
52            BondType::Dative => unimplemented!(),
53        }
54    }
55}
56
57impl From<&BondType> for char {
58    fn from(value: &BondType) -> Self {
59        match value {
60            BondType::Default => ' ',
61            BondType::Single => '-',
62            BondType::Up => '/',
63            BondType::Down => '\\',
64            BondType::Delocalized => ':',
65            BondType::Double => '=',
66            BondType::Triple => '#',
67            BondType::Quadruple => '$',
68            BondType::Dative => unimplemented!(),
69        }
70    }
71}
72
73impl From<BondType> for f64 {
74    fn from(value: BondType) -> Self {
75        match value {
76            BondType::Default => 1.0,
77            BondType::Single => 1.0,
78            BondType::Up => 1.0,
79            BondType::Down => 1.0,
80            BondType::Delocalized => 1.5,
81            BondType::Double => 2.0,
82            BondType::Triple => 3.0,
83            BondType::Quadruple => 4.0,
84            BondType::Dative => unimplemented!(),
85        }
86    }
87}
88
89impl From<&BondType> for f64 {
90    fn from(value: &BondType) -> Self {
91        match value {
92            BondType::Default => 1.0,
93            BondType::Single => 1.0,
94            BondType::Up => 1.0,
95            BondType::Down => 1.0,
96            BondType::Delocalized => 1.5,
97            BondType::Double => 2.0,
98            BondType::Triple => 3.0,
99            BondType::Quadruple => 4.0,
100            BondType::Dative => unimplemented!(),
101        }
102    }
103}
104
105#[derive(Clone, Copy, Debug, Default, PartialEq, Eq)]
106pub struct Bond {
107    pub i: usize,
108    pub j: usize,
109    pub bond_type: BondType,
110}
111
112impl Bond {
113    pub fn new(i: usize, j: usize, bond_type: char) -> Result<Bond, BondError> {
114        let bond_type = BondType::try_from(bond_type)?;
115        match i.cmp(&j) {
116            Ordering::Greater => Ok(Bond { j, i, bond_type }),
117            Ordering::Less => Ok(Bond { i, j, bond_type }),
118            Ordering::Equal => Err(BondError::AtomBondedToSelf),
119        }
120    }
121}
molrs/bond.rs

molrs/
bond.rs
