rdkit/graphmol/
atom.rs

1use std::{fmt::Formatter, pin::Pin};
2
3use rdkit_sys::ro_mol_ffi;
4
5pub struct Atom<'a> {
6    ptr: Pin<&'a mut ro_mol_ffi::Atom>,
7}
8pub use rdkit_sys::ro_mol_ffi::HybridizationType;
9
10impl<'a> std::fmt::Display for Atom<'a> {
11    fn fmt(&self, f: &mut Formatter<'_>) -> std::fmt::Result {
12        let symbol = self.symbol();
13        f.write_str(&symbol)
14    }
15}
16
17impl<'a> std::fmt::Debug for Atom<'a> {
18    fn fmt(&self, f: &mut Formatter<'_>) -> std::fmt::Result {
19        let symbol = self.symbol();
20        f.write_str(&symbol)
21    }
22}
23
24impl<'a> Atom<'a> {
25    pub fn from_ptr(ptr: Pin<&'a mut ro_mol_ffi::Atom>) -> Self {
26        Self { ptr }
27    }
28
29    pub fn symbol(&self) -> String {
30        ro_mol_ffi::get_symbol(self.ptr.as_ref())
31    }
32
33    pub fn get_is_aromatic(&self) -> bool {
34        ro_mol_ffi::get_is_aromatic(self.ptr.as_ref())
35    }
36
37    pub fn get_atomic_num(&self) -> i32 {
38        ro_mol_ffi::get_atomic_num(self.ptr.as_ref())
39    }
40
41    pub fn get_formal_charge(&self) -> i32 {
42        ro_mol_ffi::get_formal_charge(self.ptr.as_ref())
43    }
44
45    pub fn get_total_num_hs(&self) -> u32 {
46        ro_mol_ffi::get_total_num_hs(self.ptr.as_ref())
47    }
48
49    pub fn get_total_valence(&self) -> u32 {
50        ro_mol_ffi::get_total_valence(self.ptr.as_ref())
51    }
52
53    pub fn set_formal_charge(&mut self, what: i32) {
54        ro_mol_ffi::set_formal_charge(self.ptr.as_mut(), what)
55    }
56
57    pub fn set_num_explicit_hs(&mut self, what: i32) {
58        ro_mol_ffi::set_num_explicit_hs(self.ptr.as_mut(), what)
59    }
60
61    pub fn update_property_cache(&mut self, strict: bool) -> Result<(), cxx::Exception> {
62        ro_mol_ffi::atom_update_property_cache(self.ptr.as_mut(), strict)
63    }
64
65    pub fn set_hybridization_type(&mut self, what: HybridizationType) {
66        ro_mol_ffi::atom_set_hybridization(self.ptr.as_mut(), what);
67    }
68
69    /// Returns the atom’s hybridization.
70    pub fn get_hybridization_type(&self) -> HybridizationType {
71        ro_mol_ffi::atom_get_hybridization(self.ptr.as_ref())
72    }
73
74    // We create a generic function set_prop that can set any property type.
75    // if the property type is an integer, we call set_int_prop, if it is a float,
76    // we call set_float_prop, if it is a boolean, we call set_bool_prop and if
77    // it is a string, we call set_prop.
78    pub fn set_prop<T>(&mut self, key: &str, value: T)
79    where
80        T: SetPropValue,
81    {
82        value.set_prop(self.ptr.as_mut(), key);
83    }
84
85    pub fn get_int_prop(&self, key: &str) -> Result<i32, cxx::Exception> {
86        cxx::let_cxx_string!(key = key);
87        ro_mol_ffi::get_int_prop(self.ptr.as_ref(), &key)
88    }
89
90    pub fn get_float_prop(&self, key: &str) -> Result<f64, cxx::Exception> {
91        cxx::let_cxx_string!(key = key);
92        ro_mol_ffi::get_float_prop(self.ptr.as_ref(), &key)
93    }
94
95    pub fn get_bool_prop(&self, key: &str) -> Result<bool, cxx::Exception> {
96        cxx::let_cxx_string!(key = key);
97        ro_mol_ffi::get_bool_prop(self.ptr.as_ref(), &key)
98    }
99
100    pub fn get_prop(&self, key: &str) -> Result<String, cxx::Exception> {
101        cxx::let_cxx_string!(key = key);
102        ro_mol_ffi::get_prop(self.ptr.as_ref(), &key)
103    }
104
105    /// Returns the number of radical electrons on the atom.
106    pub fn get_num_radical_electrons(&self) -> u32 {
107        ro_mol_ffi::get_num_radical_electrons(self.ptr.as_ref())
108    }
109
110    /// Returns the degree of the atom in the molecule.
111    /// The degree of an atom is defined to be its number
112    /// of directly-bonded neighbors. The degree is
113    /// independent of bond orders, but is dependent
114    /// on whether or not Hs are explicit in the graph.
115    pub fn get_degree(&self) -> u32 {
116        ro_mol_ffi::get_degree(self.ptr.as_ref())
117    }
118}
119
120pub trait SetPropValue {
121    fn set_prop(self, ptr: Pin<&mut ro_mol_ffi::Atom>, key: &str);
122}
123
124impl SetPropValue for i32 {
125    fn set_prop(self, ptr: Pin<&mut ro_mol_ffi::Atom>, key: &str) {
126        cxx::let_cxx_string!(key = key);
127        ro_mol_ffi::set_int_prop(ptr, &key, self);
128    }
129}
130
131impl SetPropValue for f64 {
132    fn set_prop(self, ptr: Pin<&mut ro_mol_ffi::Atom>, key: &str) {
133        cxx::let_cxx_string!(key = key);
134        ro_mol_ffi::set_float_prop(ptr, &key, self);
135    }
136}
137
138impl SetPropValue for bool {
139    fn set_prop(self, ptr: Pin<&mut ro_mol_ffi::Atom>, key: &str) {
140        cxx::let_cxx_string!(key = key);
141        ro_mol_ffi::set_bool_prop(ptr, &key, self);
142    }
143}
144
145impl SetPropValue for &str {
146    fn set_prop(self, ptr: Pin<&mut ro_mol_ffi::Atom>, key: &str) {
147        cxx::let_cxx_string!(key = key);
148        cxx::let_cxx_string!(value = self);
149        ro_mol_ffi::set_prop(ptr, &key, &value);
150    }
151}
rdkit/graphmol/atom.rs

rdkit/graphmol/
atom.rs
