stub to generate restraints [wip]

src/main.rs

@@ -6,6 +6,7 @@ mod structure;
 use air::Air;
 use core::panic;
 use interactor::Interactor;
+use std::collections::HashMap;
 use std::fs::File;
 use std::io::BufWriter;
 use std::path::Path;
@@ -266,6 +267,8 @@ fn generate_z_restraints(
     let atoms1: Vec<pdbtbx::Atom>;
     let atoms2: Vec<pdbtbx::Atom>;
 
+    let mut restraints: HashMap<isize, Vec<structure::Bead>> = HashMap::new();
+
     if selections.len() >= 2 {
         (atoms1, atoms2) = structure::find_furthest_selections(selections, &pdb);
     } else {
@@ -296,8 +299,8 @@ fn generate_z_restraints(
     let half_length = (max_z - min_z) / 2.0;
 
     // Project endpoints onto global Z-axis
-    let start_z = center1.z.min(center2.z);
-    let end_z = center1.z.max(center2.z);
+    // let start_z = center1.z.min(center2.z);
+    // let end_z = center1.z.max(center2.z);
     // let start = nalgebra::Vector3::new(0.0, 0.0, start_z);
     // let end = nalgebra::Vector3::new(0.0, 0.0, end_z);
 
@@ -309,6 +312,9 @@ fn generate_z_restraints(
     let grid_beads1 = structure::generate_grid_beads(-half_length, *grid_size, *grid_spacing);
     let grid_beads2 = structure::generate_grid_beads(half_length, *grid_size, *grid_spacing);
 
+    restraints.insert(0, grid_beads1.clone());
+    restraints.insert(1, grid_beads2.clone());
+
     // let atoms3 = structure::get_atoms_from_resnumbers(&pdb, &selections[2]);
     // let center_atoms3 = structure::calculate_geometric_center(&atoms3);
     // let grid_beads3 = structure::generate_grid_beads(center_atoms3.z, *grid_size, *grid_spacing);
@@ -322,6 +328,50 @@ fn generate_z_restraints(
 
     structure::write_beads_pdb(&all_beads, "z_beads.pdb")?;
 
+    let mut interactors: Vec<Interactor> = Vec::new();
+    let mut counter = 0;
+    selections
+        .iter()
+        .enumerate()
+        .for_each(|(index, selection)| {
+            let beads = restraints.get(&(index as isize)).unwrap();
+            // Get the z coordinates of the first bead
+            let z = beads[0].position.z;
+            //
+
+            selection.iter().for_each(|resnum| {
+                let mut interactor_i = Interactor::new(counter);
+                counter += 1;
+                let mut interactor_j = Interactor::new(counter);
+                interactor_j.add_target(counter - 1);
+                interactor_i.add_target(counter);
+                counter += 1;
+
+                interactor_i.set_chain("A");
+                interactor_i.set_active(vec![*resnum as i16]);
+                interactor_i.set_active_atoms(vec!["CA".to_string()]);
+                interactor_i.set_lower_margin(0.0);
+                interactor_i.set_upper_margin(0.0);
+                interactor_i.set_target_distance(2.0);
+
+                interactor_j.set_chain("S");
+                interactor_j.set_active_atoms(vec!["SHA".to_string()]);
+                interactor_j.set_wildcard(format!("attr z gt {:?}", z).as_str());
+
+                interactors.push(interactor_i);
+                interactors.push(interactor_j);
+            });
+        });
+
+    // interactors.iter().for_each(|interactor| {
+    //     println!("Interactor: {:?}", interactor);
+    // });
+
+    let air = Air::new(interactors);
+    let tbl = air.gen_tbl().unwrap();
+
+    println!("{}", tbl);
+
     Ok(())
 }
 

src/structure.rs

@@ -11,8 +11,9 @@ use rand::SeedableRng;
 use std::fs::File;
 use std::io::Write;
 
+#[derive(Clone)]
 pub struct Bead {
-    position: Vector3<f64>,
+    pub position: Vector3<f64>,
 }
 
 pub fn neighbor_search(