1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
//! Structure.
//!
//! Struct for rendering with Bevy
//!
//!

use super::ColorScheme;
use bevy::log::tracing_subscriber::reload::Error;
use bevy::math::Vec4;
use bevy::prelude::{
    default, Color, Component, Cylinder, Mesh, MeshBuilder, Meshable, Quat, Sphere,
    StandardMaterial, Transform, Vec3,
};
use bevy::render::mesh::{Indices, PrimitiveTopology};
use bevy::render::render_asset::RenderAssetUsages;
use bon::Builder;
use ferritin_core::AtomCollection;

/// Enum representing various rendering options.
///
/// Each of these enums represents a rendering path that can be used by a `Structure`
///
/// Down the Line: allow passing an arbitrary function that maps PDB to mesh.
///
#[derive(Clone)]
pub enum RenderOptions {
    Wireframe,
    Cartoon,
    BallAndStick,
    Solid,
    Putty,
}

/// Define Everything Needed to render
#[derive(Builder, Component)]
pub struct Structure {
    pdb: AtomCollection,
    #[builder(default = RenderOptions::Solid)]
    rendertype: RenderOptions,
    #[builder(default = ColorScheme::Solid(Color::WHITE))]
    color_scheme: ColorScheme,
    #[builder(default = StandardMaterial::default())]
    material: StandardMaterial,
}

impl Structure {
    pub fn to_mesh(&self) -> Mesh {
        match &self.rendertype {
            RenderOptions::Wireframe => self.render_wireframe(),
            RenderOptions::Cartoon => self.render_cartoon(),
            RenderOptions::BallAndStick => self.render_ballandstick(),
            RenderOptions::Solid => self.render_spheres(),
            RenderOptions::Putty => self.render_putty().unwrap(),
        }
    }
    pub fn get_material(&self) -> StandardMaterial {
        self.material.clone()
    }
    fn render_wireframe(&self) -> Mesh {
        todo!()
    }
    fn render_cartoon(&self) -> Mesh {
        todo!()
    }
    fn render_ballandstick(&self) -> Mesh {
        let radius = 0.5;
        let mut combined_mesh = self
            .pdb
            .iter_coords_and_elements()
            .map(|(coord, element_str)| {
                let center = Vec3::new(coord[0], coord[1], coord[2]);
                let mut sphere_mesh = Sphere::new(radius).mesh().build();
                let vertex_count = sphere_mesh.count_vertices();
                let color = self.color_scheme.get_color(element_str).to_srgba();
                let color_array =
                    vec![Vec4::new(color.red, color.green, color.blue, color.alpha); vertex_count];
                sphere_mesh.insert_attribute(Mesh::ATTRIBUTE_COLOR, color_array);
                sphere_mesh = sphere_mesh.translated_by(center);
                sphere_mesh.compute_smooth_normals();
                sphere_mesh
            })
            .reduce(|mut acc, mesh| {
                acc.merge(&mesh);
                acc
            })
            .unwrap();

        // Add bond cylinders using iterators
        if let Some(bonds) = self.pdb.get_bonds() {
            let coords = self.pdb.get_coords();
            bonds
                .iter()
                .filter_map(|bond| {
                    let (atom1, atom2) = bond.get_atom_indices();
                    let pos1 = Vec3::from_array(*coords.get(atom1 as usize)?);
                    let pos2 = Vec3::from_array(*coords.get(atom2 as usize)?);

                    // Calculate cylinder properties
                    let center = (pos1 + pos2) / 2.0;
                    let direction = pos2 - pos1;
                    let height = direction.length();
                    let rotation = Quat::from_rotation_arc(Vec3::Y, direction.normalize());

                    // Create and transform cylinder mesh
                    let mut cylinder_mesh = Cylinder {
                        radius: 0.5,
                        half_height: height / 2.0, // Note: we divide height by 2 since it expects half_height
                    }
                    .mesh()
                    .build();

                    // Apply transformation
                    cylinder_mesh = cylinder_mesh.transformed_by(Transform {
                        translation: center,
                        rotation,
                        ..default()
                    });

                    // Add colors
                    let cylinder_vertex_count = cylinder_mesh.count_vertices();
                    let cylinder_colors =
                        vec![Vec4::new(0.5, 0.5, 0.5, 0.5); cylinder_vertex_count];
                    cylinder_mesh.insert_attribute(Mesh::ATTRIBUTE_COLOR, cylinder_colors);
                    Some(cylinder_mesh)
                })
                .for_each(|cylinder_mesh| {
                    combined_mesh.merge(&cylinder_mesh);
                });
        } else {
            println!("No-Bonds found!!")
        }
        combined_mesh
    }
    /// Internal fn for rendering spheres.
    fn render_spheres(&self) -> Mesh {
        self.pdb
            .iter_coords_and_elements()
            .map(|(coord, element)| {
                let center = Vec3::new(coord[0], coord[1], coord[2]);
                let radius = element
                    .atomic_radius()
                    .van_der_waals
                    .expect("Van der waals not defined") as f32;
                let mut sphere_mesh = Sphere::new(radius).mesh().build();
                let vertex_count = sphere_mesh.count_vertices();
                let color = self.color_scheme.get_color(element).to_srgba();
                let color_array =
                    vec![Vec4::new(color.red, color.green, color.blue, color.alpha); vertex_count];
                sphere_mesh.insert_attribute(Mesh::ATTRIBUTE_COLOR, color_array);
                sphere_mesh = sphere_mesh.translated_by(center);
                sphere_mesh.compute_smooth_normals();
                sphere_mesh
            })
            .reduce(|mut acc, mesh| {
                acc.merge(&mesh);
                acc
            })
            .unwrap()
    }
    fn render_putty(&self) -> Result<Mesh, Error> {
        fn create_smooth_curve(points: &[Vec3], segments: usize) -> Vec<Vec3> {
            let mut curve_points = Vec::new();

            for i in 0..points.len() - 1 {
                let p0 = if i == 0 { points[0] } else { points[i - 1] };
                let p1 = points[i];
                let p2 = points[i + 1];
                let p3 = if i + 2 >= points.len() {
                    points[points.len() - 1]
                } else {
                    points[i + 2]
                };

                for t in 0..segments {
                    let t = t as f32 / segments as f32;
                    let pos = catmull_rom(p0, p1, p2, p3, t);
                    curve_points.push(pos);
                }
            }

            curve_points
        }
        /// Catmull-Rom spline interpolation
        fn catmull_rom(p0: Vec3, p1: Vec3, p2: Vec3, p3: Vec3, t: f32) -> Vec3 {
            let t2 = t * t;
            let t3 = t2 * t;

            let v0 = (p2 - p0) * 0.5;
            let v1 = (p3 - p1) * 0.5;

            (2.0 * p1 - 2.0 * p2 + v0 + v1) * t3
                + (-3.0 * p1 + 3.0 * p2 - 2.0 * v0 - v1) * t2
                + v0 * t
                + p1
        }
        /// Generate a mesh around the curve
        fn generate_tube_mesh(curve: &[Vec3], radius: f32, segments: usize) -> Mesh {
            let mut positions = Vec::new();
            let mut normals = Vec::new();
            let mut uvs = Vec::new();
            let mut indices = Vec::new();
            // Generate circles around each point
            for (i, &center) in curve.iter().enumerate() {
                let forward = if i < curve.len() - 1 {
                    (curve[i + 1] - center).normalize()
                } else {
                    (center - curve[i - 1]).normalize()
                };
                let right = if forward.abs_diff_eq(Vec3::Y, 0.01) {
                    Vec3::X
                } else {
                    forward.cross(Vec3::Y).normalize()
                };
                let up = forward.cross(right);
                // Create vertices around the circle
                for j in 0..segments {
                    let angle = (j as f32 / segments as f32) * std::f32::consts::TAU;
                    let x = angle.cos();
                    let y = angle.sin();
                    let pos = center + (right * x + up * y) * radius;
                    let normal = (pos - center).normalize();
                    positions.push([pos.x, pos.y, pos.z]);
                    normals.push([normal.x, normal.y, normal.z]);
                    uvs.push([
                        i as f32 / (curve.len() - 1) as f32,
                        j as f32 / segments as f32,
                    ]);
                }
            }
            // Generate indices for triangles
            for i in 0..curve.len() - 1 {
                for j in 0..segments {
                    let next_j = (j + 1) % segments;
                    let current_ring = i * segments;
                    let next_ring = (i + 1) * segments;
                    indices.push(current_ring + j);
                    indices.push(next_ring + j);
                    indices.push(current_ring + next_j);
                    indices.push(current_ring + next_j);
                    indices.push(next_ring + j);
                    indices.push(next_ring + next_j);
                }
            }

            let mut mesh = Mesh::new(PrimitiveTopology::TriangleList, RenderAssetUsages::all());
            mesh.insert_attribute(Mesh::ATTRIBUTE_POSITION, positions);
            mesh.insert_attribute(Mesh::ATTRIBUTE_NORMAL, normals);
            mesh.insert_attribute(Mesh::ATTRIBUTE_UV_0, uvs);
            mesh.insert_indices(Indices::U32(indices.iter().map(|&i| i as u32).collect()));
            mesh
        }

        // retain the ca alphas
        let c_alphas: Vec<Vec3> = self
            .pdb
            .iter_residues_aminoacid()
            .map(|residue| {
                let ca = residue.find_atom_by_name("CA").expect("CA in all residues");
                Vec3::from_array(ca.coords.clone())
            })
            .collect();
        let curve = create_smooth_curve(&c_alphas, 3);
        let tube_mesh = generate_tube_mesh(&curve, 0.3, 16);
        Ok(tube_mesh)
    }
}

#[cfg(test)]
mod tests {
    use super::*;
    #[test]
    fn test_pdb_to_mesh() {
        let (pdb, _errors) = pdbtbx::open("examples/1fap.cif").unwrap();
        let structure = Structure::builder().pdb(AtomCollection::from(&pdb)).build();
        assert_eq!(structure.pdb.get_size(), 2154);
        let mesh = structure.to_mesh();
        assert_eq!(mesh.count_vertices(), 779748);
    }
}