src/lib.rs

@@ -1,149 +1,151 @@
-
-
-
-pub mod system{
+pub mod system {
     use crate::force::Force;
     use crate::virtual_site::VirtualSite;
 
-    pub struct System{}
-    impl System{
-        pub fn add_particle(&mut self, mass: f32){
+    pub struct System {}
+    impl System {
+        pub fn add_particle(&mut self, _mass: f32) {
             // Todo: Rust-OpenMM
             unimplemented!()
         }
 
-        pub fn get_num_particles(&self) -> usize{
-            // Todo: Rust-OpenMM
-            unimplemented!()
-        }   
-
-        pub fn get_particle_mass(&self, index: usize) -> f32{
+        pub fn get_num_particles(&self) -> usize {
             // Todo: Rust-OpenMM
             unimplemented!()
         }
 
-        pub fn set_particle_mass(&mut self, index: usize, mass: f32){
-            // Todo: Rust-OpenMM
-            unimplemented!()
-        }   
-
-        pub fn is_virtual_site(&self, index: usize) -> bool{
+        pub fn get_particle_mass(&self, _index: usize) -> f32 {
             // Todo: Rust-OpenMM
             unimplemented!()
         }
 
-        pub fn get_virtual_site(&self, index: usize) -> Option<Box<dyn VirtualSite>>{
+        pub fn set_particle_mass(&mut self, _index: usize, _mass: f32) {
             // Todo: Rust-OpenMM
             unimplemented!()
         }
 
-        pub fn set_virtual_site(&mut self, index: usize, vsite: Option<Box<dyn VirtualSite>>){
+        pub fn is_virtual_site(&self, _index: usize) -> bool {
             // Todo: Rust-OpenMM
             unimplemented!()
         }
 
-        pub fn add_constraint(&mut self, p1: usize, p2: usize, dist: f32){
+        pub fn get_virtual_site(&self, _index: usize) -> Option<Box<dyn VirtualSite>> {
             // Todo: Rust-OpenMM
             unimplemented!()
         }
 
-        pub fn remove_constraint(&mut self, index: usize){
+        pub fn set_virtual_site(&mut self, _index: usize, _vsite: Option<Box<dyn VirtualSite>>) {
             // Todo: Rust-OpenMM
             unimplemented!()
         }
 
-        pub fn get_num_constraints(&self) -> usize{
+        pub fn add_constraint(&mut self, _p1: usize, _p2: usize, _dist: f32) {
             // Todo: Rust-OpenMM
             unimplemented!()
-        }   
+        }
 
-        pub fn get_constraint_parameters(&self, index: usize) -> (usize, usize, f32){
+        pub fn remove_constraint(&mut self, _index: usize) {
             // Todo: Rust-OpenMM
             unimplemented!()
-        }   
+        }
 
-        pub fn set_constraint_parameters(&mut self, index: usize, p1: usize, p2: usize, dist: f32){
+        pub fn get_num_constraints(&self) -> usize {
             // Todo: Rust-OpenMM
             unimplemented!()
-        }   
+        }
 
-        pub fn add_force(&mut self, force: Box<dyn Force>){
+        pub fn get_constraint_parameters(&self, _index: usize) -> (usize, usize, f32) {
             // Todo: Rust-OpenMM
             unimplemented!()
-        }   
+        }
 
-        pub fn remove_force(&mut self, index: usize){
+        pub fn set_constraint_parameters(
+            &mut self,
+            _index: usize,
+            _p1: usize,
+            _p2: usize,
+            _dist: f32,
+        ) {
             // Todo: Rust-OpenMM
             unimplemented!()
-        }       
+        }
 
-        pub fn get_num_forces(&self) -> usize{
+        pub fn add_force(&mut self, _force: Box<dyn Force>) {
             // Todo: Rust-OpenMM
             unimplemented!()
-        }      
+        }
 
-        pub fn get_force(&self, index: usize) -> Box<dyn Force>{
+        pub fn remove_force(&mut self, _index: usize) {
             // Todo: Rust-OpenMM
             unimplemented!()
-        }   
+        }
+
+        pub fn get_num_forces(&self) -> usize {
+            // Todo: Rust-OpenMM
+            unimplemented!()
+        }
+
+        pub fn get_force(&self, _index: usize) -> Box<dyn Force> {
+            // Todo: Rust-OpenMM
+            unimplemented!()
+        }
     }
 }
 
-pub mod force{
+pub mod force {
     use std::fmt::Debug;
 
-    pub trait Force : Debug{}
+    pub trait Force: Debug {}
 
     #[derive(Debug, Clone, PartialEq)]
-    pub struct HarmonicAngleForce{}
-    impl Force for HarmonicAngleForce{}
+    pub struct HarmonicAngleForce {}
+    impl Force for HarmonicAngleForce {}
 
     #[derive(Debug, Clone, PartialEq)]
-    pub struct HarmonicBondForce{}
-    impl Force for HarmonicBondForce{}
+    pub struct HarmonicBondForce {}
+    impl Force for HarmonicBondForce {}
 }
 
-pub mod virtual_site{
+pub mod virtual_site {
     use std::fmt::Debug;
 
-    pub trait VirtualSite : Debug{}
+    pub trait VirtualSite: Debug {}
 
     #[derive(Debug, Clone, PartialEq)]
-    pub struct TwoParticleAverageSite{
+    pub struct TwoParticleAverageSite {
         pub p1: usize,
         pub p2: usize,
         pub weight1: f32,
         pub weight2: f32,
     }
-    impl TwoParticleAverageSite{
-        pub fn new(p1: usize, p2: usize, weight1: f32, weight2: f32) -> Self{
+    impl TwoParticleAverageSite {
+        pub fn new(_p1: usize, _p2: usize, _weight1: f32, _weight2: f32) -> Self {
             unimplemented!()
         }
     }
-    impl VirtualSite for TwoParticleAverageSite{}
+    impl VirtualSite for TwoParticleAverageSite {}
 }
 
-
 #[cfg(test)]
-mod test{
-    use crate::system::System;
+mod test {
     use crate::force::{HarmonicAngleForce, HarmonicBondForce};
+    use crate::system::System;
     use crate::virtual_site::TwoParticleAverageSite;
 
     // Todo: Rust-OpenMM
     #[ignore]
     #[test]
-    fn test_system_particles(){
+    fn test_system_particles() {
         let num_particles = 10;
-        let mut system = System{};        
+        let mut system = System {};
 
-        for i in 0..num_particles{
+        for i in 0..num_particles {
             system.add_particle(1.0 + 0.1 * i as f32);
         }
         system.set_particle_mass(5, 100.0);
         assert_eq!(system.get_num_particles(), num_particles);
 
-        for i in 0..num_particles{
+        for i in 0..num_particles {
             let expected_mass = if i == 5 { 100.0 } else { 1.0 + 0.1 * i as f32 };
             assert_eq!(system.get_particle_mass(i), expected_mass);
         }
@@ -152,18 +154,18 @@ mod test{
     // Todo: Rust-OpenMM
     #[ignore]
     #[test]
-    fn test_system_constraints(){
+    fn test_system_constraints() {
         let num_particles = 10;
-        let mut system = System{};
+        let mut system = System {};
 
-        for i in 0..num_particles - 1{
+        for i in 0..num_particles - 1 {
             system.add_constraint(i, i + 1, 0.2 * i as f32);
         }
         system.remove_constraint(5);
         system.set_constraint_parameters(3, 0, 5, 99.0);
         assert_eq!(system.get_num_constraints(), num_particles - 2);
 
-        for i in 0..num_particles - 2{
+        for i in 0..num_particles - 2 {
             let (p1, p2, dist) = system.get_constraint_parameters(i);
             if i == 3 {
                 assert_eq!(p1, 0);
@@ -181,12 +183,12 @@ mod test{
     // Todo: Rust-OpenMM
     #[ignore]
     #[test]
-    fn test_system_force(){
-        let mut system = System{};     
-        let bonds = HarmonicBondForce{};
+    fn test_system_force() {
+        let mut system = System {};
+        let bonds = HarmonicBondForce {};
         system.add_force(Box::new(bonds));
 
-        let angles = HarmonicAngleForce{};
+        let angles = HarmonicAngleForce {};
         system.add_force(Box::new(angles));
 
         assert_eq!(system.get_num_forces(), 2);
@@ -203,25 +205,24 @@ mod test{
     // Todo: Rust-OpenMM
     #[ignore]
     #[test]
-    fn test_system_virtual_site(){
-        let mut system = System{};
+    fn test_system_virtual_site() {
+        let mut system = System {};
         let num_particles = 10;
-        for i in 0..num_particles{
+        for i in 0..num_particles {
             system.add_particle(1.0);
             assert!(!system.is_virtual_site(i));
         }
 
         let vsite = TwoParticleAverageSite::new(2, 3, 0.4, 0.6);
         system.set_virtual_site(4, Some(Box::new(vsite)));
-        for i in 0..num_particles{
+        for i in 0..num_particles {
             assert_eq!(system.is_virtual_site(i), i == 4);
         }
         // Todo: Rust-OpenMM
         // assert_eq!(system.get_virtual_site(4), Some(Box::new(vsite)));
         system.set_virtual_site(4, None);
-        for i in 0..num_particles{
+        for i in 0..num_particles {
             assert!(!system.is_virtual_site(i));
         }
     }
 }
-