remove H

src/pdb/protein.rs

@@ -297,7 +297,7 @@ impl<'a> Protein {
             Some(x) => x,
             None => {
                 println!("Can't parse the protein with these attributes");
-                return None;
+                return None;let mut n_prot = Protein::new(self.name.clone());
             }
         };
         for chain in &self.lst_chain {
@@ -351,4 +351,41 @@ impl<'a> Protein {
             }
         }
     }
+
+    /// Used to remove Hydrogens in the proteins
+    ///
+    ///
+    /// # Examples
+    /// ```
+    /// use pdbparser;
+    ///
+    /// let my_prot = pdbparser::parse_pdb("tests/tests_file/f2.pdb", "f2");
+    /// let ss_h = my_prot.remove_h().unwrap();
+    /// assert_eq!(541, ss_h.get_number_atom());
+    /// ```
+
+
+    pub fn remove_h(&self) -> Option<Protein> {
+        let mut new_prot = Protein::new(self.name.clone());
+        for chain in &self.lst_chain {
+            let c_chain = chain.name;
+            for residue in &chain.lst_res {
+                let c_res = residue.res_num;
+                for atom in &residue.lst_atom {
+                    if !(atom.name().starts_with("H")){
+                        new_prot.update_protein(
+                            c_chain,
+                            residue.name.clone(),
+                            c_res,
+                            atom.name.clone(),
+                            atom.number,
+                            atom.coord,
+                        );
+                    }
+                }
+            }
+        }
+        new_prot.refine_dialing();
+        Some(new_prot)
+    }
 }