added constructor for periodic table and fixed typo for tests in peri…

…odic table
rdkit-rs · Oct 10, 2024 · 7e3c57b · 7e3c57b
1 parent 07c2251
commit 7e3c57b
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Showing 4 changed files with 11 additions and 1 deletion.
diff --git a/rdkit-sys/src/bridge/periodic_table.rs b/rdkit-sys/src/bridge/periodic_table.rs
@@ -3,6 +3,7 @@ pub mod ffi {
     unsafe extern "C++" {
         type PeriodicTable;
         include!("wrapper/include/periodic_table.h");
+        pub fn get_periodic_table() -> UniquePtr<PeriodicTable>;
         pub fn get_valence_list(atomic_number: u32) -> &'static CxxVector<i32>;
         pub fn getMostCommonIsotopeMass(self: &PeriodicTable, atom: &CxxString) -> f64;
     }

diff --git a/rdkit-sys/tests/test_periodic_table.rs b/rdkit-sys/tests/test_periodic_table.rs
@@ -9,6 +9,7 @@ fn test_get_valence_list() {
 #[test]
 fn test_get_monoisotopic_mass() {
     let_cxx_string!(atom = "C");
-    let mass = rdkit_sys::periodic_table_ffi::get_most_common_isotope_mass(&atom);
+    let periodic_table = rdkit_sys::periodic_table_ffi::get_periodic_table();
+    let mass = periodic_table.getMostCommonIsotopeMass(&atom);
     assert_eq!(mass, 12.00);
 }
diff --git a/rdkit-sys/wrapper/include/periodic_table.h b/rdkit-sys/wrapper/include/periodic_table.h
@@ -4,6 +4,7 @@
 #include <GraphMol/PeriodicTable.h>
 
 namespace RDKit {
+std::unique_ptr<PeriodicTable> get_periodic_table();
 const std::vector<int> &get_valence_list(unsigned int atomic_number);
 // double get_most_common_isotope_mass(const std::string &symbol);
 } // namespace RDKit
diff --git a/rdkit-sys/wrapper/src/periodic_table.cc b/rdkit-sys/wrapper/src/periodic_table.cc
@@ -2,6 +2,13 @@
 #include <rdkit/GraphMol/PeriodicTable.h>
 
 namespace RDKit {
+std::unique_ptr<PeriodicTable> get_periodic_table() {
+	// in rdkit we have the following:
+	// PeriodicTable::getTable() return : const PeriodicTable*
+	// so we need to take into account that it is a const pointer
+	return std::make_unique<PeriodicTable>(*PeriodicTable::getTable());
+}
+
 const std::vector<int> &get_valence_list(unsigned int atomic_number) {
 	PeriodicTable *pt = RDKit::PeriodicTable::getTable();
 	return pt->getValenceList(atomic_number);