Make Particle::name public

There is no need to have getter and setter if they are not enforcing an invariant

examples/mc_npt_spce.rs

@@ -46,7 +46,7 @@ fn get_system() -> System {
     let h = 0.42380;
     let o = - 2.0 * h;
     for particle in system.particles_mut() {
-        match particle.name() {
+        match particle.name.as_ref() {
             "H" => particle.charge = h,
             "O" => particle.charge = o,
             _ => panic!("Unknown particle name in charge setting."),

src/core/src/energy/global/ewald.rs

@@ -838,9 +838,9 @@ mod tests {
         assert!(system.molecules().len() == 1);
 
         for particle in system.particles_mut() {
-            if particle.name() == "O" {
+            if particle.name == "O" {
                 particle.charge = -0.8476;
-            } else if particle.name() == "H" {
+            } else if particle.name == "H" {
                 particle.charge = 0.4238;
             }
         }
@@ -1079,9 +1079,9 @@ mod tests {
             assert!(system.molecules().len() == 2);
 
             for particle in system.particles_mut() {
-                if particle.name() == "O" {
+                if particle.name == "O" {
                     particle.charge = -0.8476;
-                } else if particle.name() == "H" {
+                } else if particle.name == "H" {
                     particle.charge = 0.4238;
                 }
             }

src/core/src/energy/global/wolf.rs

@@ -335,9 +335,9 @@ mod tests {
             assert!(system.molecules().len() == 2);
 
             for particle in system.particles_mut() {
-                if particle.name() == "O" {
+                if particle.name == "O" {
                     particle.charge = -0.8476;
-                } else if particle.name() == "H" {
+                } else if particle.name == "H" {
                     particle.charge = 0.4238;
                 }
             }

src/core/src/sys/cache.rs

@@ -406,9 +406,9 @@ mod tests {
         system.set_coulomb_potential(Box::new(Wolf::new(8.0)));
 
         for atom in system.particles_mut() {
-            if atom.name() == "O" {
+            if atom.name == "O" {
                 atom.charge = -0.5;
-            } else if atom.name() == "H" {
+            } else if atom.name == "H" {
                 atom.charge = 0.5;
             }
         }

src/core/src/sys/chfl.rs

@@ -142,7 +142,7 @@ pub trait ToChemfiles {
 impl ToChemfiles for Particle {
     type Output = chemfiles::Atom;
     fn to_chemfiles(&self) -> TrajectoryResult<chemfiles::Atom> {
-        let mut atom = try!(chemfiles::Atom::new(self.name()));
+        let mut atom = try!(chemfiles::Atom::new(&*self.name));
         try!(atom.set_mass(self.mass));
         return Ok(atom);
     }
@@ -534,9 +534,9 @@ H      2.172669     -0.348524    0.000051
 
         assert!(molecule.dihedrals().is_empty());
 
-        assert_eq!(atoms[0].name(), "O");
-        assert_eq!(atoms[1].name(), "H");
-        assert_eq!(atoms[2].name(), "H");
+        assert_eq!(atoms[0].name, "O");
+        assert_eq!(atoms[1].name, "H");
+        assert_eq!(atoms[2].name, "H");
 
         // This is only a simple regression test on the moltype function. Feel
         // free to change the value if the molecule type algorithm change.

src/core/src/sys/config/configuration.rs

@@ -573,9 +573,9 @@ mod tests {
         configuration.add_particle(particle("H"));
 
         assert_eq!(configuration.size(), 3);
-        assert_eq!(configuration.particle(0).name(), "O");
-        assert_eq!(configuration.particle(1).name(), "H");
-        assert_eq!(configuration.particle(2).name(), "H");
+        assert_eq!(configuration.particle(0).name, "O");
+        assert_eq!(configuration.particle(1).name, "H");
+        assert_eq!(configuration.particle(2).name, "H");
     }
 
     #[test]

src/core/src/sys/config/molecules.rs

@@ -314,7 +314,7 @@ pub fn molecule_type(molecule: &Molecule, particles: &[Particle]) -> u64 {
     let mut hasher = DefaultHasher::new();
     molecule.cached_hash.hash(&mut hasher);
     for particle in particles {
-        particle.name().hash(&mut hasher);
+        particle.name.hash(&mut hasher);
     }
     hasher.finish()
 }

src/core/src/sys/config/particles.rs

@@ -29,9 +29,8 @@ impl fmt::Display for ParticleKind {
 /// contained, so that it will be easy to send data between parallels processes.
 #[derive(Clone, Debug)]
 pub struct Particle {
-    /// Particle name. This one is not public, as we always want to get &str,
-    /// and to use either `String` of `&str` to set it.
-    name: String,
+    /// Particle name.
+    pub name: String,
     /// Particle kind, an index for potentials lookup
     pub(in ::sys) kind: ParticleKind,
     /// Particle mass
@@ -67,16 +66,6 @@ impl Particle {
             velocity: Vector3D::zero()
         }
     }
-
-    /// Get the particle name
-    pub fn name(&self) -> &str {
-        &self.name
-    }
-
-    /// Set the particle name to `name`
-    pub fn set_name<'a, S>(&mut self, name: S) where S: Into<&'a str> {
-        self.name = String::from(name.into());
-    }
 }
 
 #[cfg(test)]
@@ -92,23 +81,20 @@ mod tests {
 
     #[test]
     fn name() {
-        let mut particle = Particle::new("");
-        assert_eq!(particle.name(), "");
+        let particle = Particle::new("");
+        assert_eq!(particle.name, "");
 
         assert_eq!(particle.mass, 0.0);
         assert_eq!(particle.charge, 0.0);
         assert_eq!(particle.kind, ParticleKind::invalid());
         assert_eq!(particle.position, Vector3D::new(0.0, 0.0, 0.0));
         assert_eq!(particle.velocity, Vector3D::new(0.0, 0.0, 0.0));
-
-        particle.set_name("H");
-        assert_eq!(particle.name(), "H");
     }
 
     #[test]
     fn with_position() {
         let particle = Particle::with_position("", Vector3D::new(1.0, 2.0, 3.0));
-        assert_eq!(particle.name(), "");
+        assert_eq!(particle.name, "");
         assert_eq!(particle.position, Vector3D::new(1.0, 2.0, 3.0));
 
         assert_eq!(particle.mass, 0.0);

src/core/src/sys/system.rs

@@ -75,7 +75,7 @@ impl System {
     /// Insert a particle at the end of the internal list.
     pub fn add_particle(&mut self, mut particle: Particle) {
         if particle.kind == ParticleKind::invalid() {
-            particle.kind = self.get_kind(particle.name());
+            particle.kind = self.get_kind(&particle.name);
         }
         self.configuration.add_particle(particle);
     }
@@ -197,7 +197,7 @@ impl System {
         if pairs.is_empty() {
             warn_once!(
                 "No potential defined for the pair ({}, {})",
-                self.particle(i).name(), self.particle(j).name()
+                self.particle(i).name, self.particle(j).name
             );
         }
         return pairs;
@@ -217,7 +217,7 @@ impl System {
         if bonds.is_empty() {
             warn_once!(
                 "No potential defined for the bond ({}, {})",
-                self.particle(i).name(), self.particle(j).name()
+                self.particle(i).name, self.particle(j).name
             );
         }
         return bonds;
@@ -233,8 +233,8 @@ impl System {
         if angles.is_empty() {
             warn_once!(
                 "No potential defined for the angle ({}, {}, {})",
-                self.particle(i).name(), self.particle(j).name(),
-                self.particle(k).name()
+                self.particle(i).name, self.particle(j).name,
+                self.particle(k).name
             );
         }
         return angles;
@@ -251,8 +251,8 @@ impl System {
         if dihedrals.is_empty() {
             warn_once!(
                 "No potential defined for the dihedral angle ({}, {}, {}, {})",
-                self.particle(i).name(), self.particle(j).name(),
-                self.particle(k).name(), self.particle(m).name()
+                self.particle(i).name, self.particle(j).name,
+                self.particle(k).name, self.particle(m).name
             );
         }
         return dihedrals;

src/core/src/utils/xyz.rs

@@ -66,9 +66,9 @@ mod tests {
         O 0 0 1.5");
         assert_eq!(system.size(), 3);
 
-        assert_eq!(system.particle(0).name(), "O");
-        assert_eq!(system.particle(1).name(), "C");
-        assert_eq!(system.particle(2).name(), "O");
+        assert_eq!(system.particle(0).name, "O");
+        assert_eq!(system.particle(1).name, "C");
+        assert_eq!(system.particle(2).name, "O");
 
         assert_eq!(system.particle(0).position, Vector3D::new(0.0, 0.0, -1.5));
         assert_eq!(system.particle(1).position, Vector3D::new(0.0, 0.0, 0.0));

src/input/src/interactions/coulomb.rs

@@ -81,7 +81,7 @@ impl InteractionsInput {
 
             let mut nchanged = 0;
             for particle in system.particles_mut() {
-                if particle.name() == name {
+                if particle.name == name.as_ref() {
                     particle.charge = charge;
                     nchanged += 1;
                     total_charge += charge;

tests/nist-spce.rs

@@ -49,7 +49,7 @@ pub fn get_system(path: &str, cutoff: f64) -> System {
     }
 
     for particle in system.particles_mut() {
-        particle.charge = match particle.name() {
+        particle.charge = match particle.name.as_ref() {
             "H" => 0.42380,
             "O" => -2.0 * 0.42380,
             other => panic!("Unknown particle name: {}", other)