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Fix: Mejoras de precisión científica #18

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Merged
arrase merged 1 commit into from
Aug 7, 2026
Merged

Fix: Mejoras de precisión científica #18

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22 changes: 11 additions & 11 deletions crates/atomic-math/src/slater.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -50,18 +50,18 @@ pub fn get_electron_configuration(z: u32) -> Vec<(u32, u32, u32)> {
45 => set_subshell_count(&mut config, &[(5, 0, 1), (4, 2, 8)]), // Rh: 5s1 4d8
46 => set_subshell_count(&mut config, &[(5, 0, 0), (4, 2, 10)]), // Pd: 5s0 4d10
47 => set_subshell_count(&mut config, &[(5, 0, 1), (4, 2, 10)]), // Ag: 5s1 4d10
57 => set_subshell_count(&mut config, &[(6, 0, 2), (5, 2, 1)]), // La: 6s2 5d1
58 => set_subshell_count(&mut config, &[(6, 0, 2), (4, 3, 1), (5, 2, 1)]), // Ce
64 => set_subshell_count(&mut config, &[(6, 0, 2), (4, 3, 7), (5, 2, 1)]), // Gd
57 => set_subshell_count(&mut config, &[(4, 3, 0), (5, 2, 1)]), // La: 6s2 5d1
58 => set_subshell_count(&mut config, &[(4, 3, 1), (5, 2, 1)]), // Ce
64 => set_subshell_count(&mut config, &[(4, 3, 7), (5, 2, 1)]), // Gd
78 => set_subshell_count(&mut config, &[(6, 0, 1), (5, 2, 9)]), // Pt: 6s1 5d9
79 => set_subshell_count(&mut config, &[(6, 0, 1), (5, 2, 10)]), // Au: 6s1 5d10
89 => set_subshell_count(&mut config, &[(7, 0, 2), (6, 2, 1)]), // Ac
90 => set_subshell_count(&mut config, &[(7, 0, 2), (6, 2, 2)]), // Th
91 => set_subshell_count(&mut config, &[(7, 0, 2), (5, 3, 2), (6, 2, 1)]), // Pa
92 => set_subshell_count(&mut config, &[(7, 0, 2), (5, 3, 3), (6, 2, 1)]), // U
93 => set_subshell_count(&mut config, &[(7, 0, 2), (5, 3, 4), (6, 2, 1)]), // Np
96 => set_subshell_count(&mut config, &[(7, 0, 2), (5, 3, 7), (6, 2, 1)]), // Cm
103 => set_subshell_count(&mut config, &[(7, 0, 2), (5, 3, 14), (7, 1, 1)]), // Lr
89 => set_subshell_count(&mut config, &[(5, 3, 0), (6, 2, 1)]), // Ac
90 => set_subshell_count(&mut config, &[(5, 3, 0), (6, 2, 2)]), // Th
91 => set_subshell_count(&mut config, &[(5, 3, 2), (6, 2, 1)]), // Pa
92 => set_subshell_count(&mut config, &[(5, 3, 3), (6, 2, 1)]), // U
93 => set_subshell_count(&mut config, &[(5, 3, 4), (6, 2, 1)]), // Np
96 => set_subshell_count(&mut config, &[(5, 3, 7), (6, 2, 1)]), // Cm
103 => set_subshell_count(&mut config, &[(6, 2, 0), (7, 1, 1)]), // Lr
_ => {}
}

Expand Down Expand Up @@ -162,7 +162,7 @@ pub fn calculate_slater_z_eff(z: u32, n: u32, l: u32) -> Result<f64, String> {
}

let z_eff = (z as f64) - shielding;
Ok(z_eff.max(0.1))
Ok(z_eff)
}

/// Parse string like "1s", "2p", "3d", "4f" into (n, l).
Expand Down
5 changes: 5 additions & 0 deletions src/render/molecule-renderer.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -203,6 +203,11 @@ export class MoleculeRenderer {
y *= ELONGATION_FACTOR;
x *= (1.0 - y * TAPER_RATE);
z *= (1.0 - y * TAPER_RATE);
} else {
const MINOR_SCALE = 0.25;
y *= MINOR_SCALE;
x *= MINOR_SCALE;
z *= MINOR_SCALE;
}
pos.setXYZ(i, x, y, z);
}
Expand Down
91 changes: 62 additions & 29 deletions src/render/orbital-renderer.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -235,7 +235,7 @@ const raymarchFragmentShader = `
if (psi > 0.0) return mix(vec3(0.6, 0.1, 1.0), vec3(0.1, 0.8, 1.0), t);
return mix(vec3(1.0, 0.1, 0.5), vec3(1.0, 0.6, 0.1), t);
}
// Default Cyan & Magenta
// Default Cyan & Orange/Red
if (psi > 0.0) return mix(vec3(0.1, 0.6, 1.0), vec3(0.0, 0.9, 1.0), t);
return mix(vec3(1.0, 0.4, 0.1), vec3(1.0, 0.8, 0.2), t);
}
Expand Down Expand Up @@ -299,7 +299,7 @@ export class OrbitalRenderer {


private pointsMesh: THREE.Points | null = null;
private marchingCubesMesh: MarchingCubes | null = null;
private marchingCubesGroup: THREE.Group | null = null;
private raymarchingMesh: THREE.Mesh | null = null;
private raymarchingMaterial: THREE.ShaderMaterial | null = null;

Expand Down Expand Up @@ -422,10 +422,21 @@ export class OrbitalRenderer {
? 128
: 64;

const baseColor = this.paletteToIsoColor(params.colorPalette);
const baseColorPos = this.paletteToIsoColorPos(params.colorPalette);
const baseColorNeg = this.paletteToIsoColorNeg(params.colorPalette);

const material = new THREE.MeshPhysicalMaterial({
color: baseColor,
const materialPos = new THREE.MeshPhysicalMaterial({
color: baseColorPos,
roughness: 0.15,
metalness: 0.2,
transmission: 0.65,
opacity: 0.85,
transparent: true,
side: THREE.DoubleSide,
});

const materialNeg = new THREE.MeshPhysicalMaterial({
color: baseColorNeg,
roughness: 0.15,
metalness: 0.2,
transmission: 0.65,
Expand All @@ -434,26 +445,34 @@ export class OrbitalRenderer {
side: THREE.DoubleSide,
});

const mc = new MarchingCubes(gridRes, material, false, false, 200000);
const mcPos = new MarchingCubes(gridRes, materialPos, false, false, 200000);
const mcNeg = new MarchingCubes(gridRes, materialNeg, false, false, 200000);
const boxExtent = (4.0 * (params.n * params.n)) / Math.max(params.zEff, 0.5);
mc.scale.set(boxExtent, boxExtent, boxExtent);
mcPos.scale.set(boxExtent, boxExtent, boxExtent);
mcNeg.scale.set(boxExtent, boxExtent, boxExtent);

// Compute grid values
this.fillMarchingCubesGrid(mc, gridRes, params);
mc.update();
this.fillMarchingCubesGrids(mcPos, mcNeg, gridRes, params);
mcPos.update();
mcNeg.update();

this.marchingCubesMesh = mc;
this.scene.add(mc);
this.marchingCubesGroup = new THREE.Group();
this.marchingCubesGroup.add(mcPos);
this.marchingCubesGroup.add(mcNeg);
this.scene.add(this.marchingCubesGroup);
}

private fillMarchingCubesGrid(mc: MarchingCubes, resolution: number, params: OrbitalRenderParams): void {
private fillMarchingCubesGrids(mcPos: MarchingCubes, mcNeg: MarchingCubes, resolution: number, params: OrbitalRenderParams): void {
const { n, l, m, useRealOrbital, zEff } = params;

// We adjust the isolevel to work with our mathematically normalized density
const isolevel = params.isolevel ?? 0.02;

mc.reset();
mc.isolation = isolevel;
mcPos.reset();
mcPos.isolation = isolevel;

mcNeg.reset();
mcNeg.isolation = isolevel;

const rMax = (4.0 * (n * n)) / Math.max(zEff, 0.5);

Expand All @@ -468,7 +487,7 @@ export class OrbitalRenderer {
const pz = (z / (resolution - 1) - 0.5) * 2.0 * rMax;

const r = Math.hypot(px, py, pz);
let normalizedDensity = 0;
let signedDensity = 0;
if (r > 1e-4) {
const theta = Math.acos(Math.max(-1, Math.min(1, pz / r)));
const phi = Math.atan2(py, px);
Expand All @@ -479,10 +498,12 @@ export class OrbitalRenderer {
const rawDensity = psi * psi;

// Normalize density to preserve nodes while boosting overall volume (Gamma 0.60)
normalizedDensity = Math.pow(rawDensity * scaleFactor, 0.60);
const normalizedDensity = Math.pow(rawDensity * scaleFactor, 0.60);
signedDensity = psi >= 0 ? normalizedDensity : -normalizedDensity;
}

mc.setCell(x, y, z, normalizedDensity);
mcPos.setCell(x, y, z, signedDensity);
mcNeg.setCell(x, y, z, -signedDensity);
}
}
}
Expand Down Expand Up @@ -538,12 +559,21 @@ export class OrbitalRenderer {
}
}

private paletteToIsoColor(palette?: ColorPalette): number {
private paletteToIsoColorPos(palette?: ColorPalette): number {
switch (palette) {
case 'fire': return 0xffcc33;
case 'emerald': return 0x66ffb2;
case 'spectrum': return 0x22ccff;
default: return 0x00ccff; // Cyan
}
}

private paletteToIsoColorNeg(palette?: ColorPalette): number {
switch (palette) {
case 'fire': return 0xff6600;
case 'emerald': return 0x00cc88;
case 'spectrum': return 0xaa22ff;
default: return 0x2080ff;
case 'fire': return 0x6600cc;
case 'emerald': return 0xcc9900;
case 'spectrum': return 0xff2255;
default: return 0xff6611; // Orange/Red
}
}

Expand Down Expand Up @@ -636,11 +666,14 @@ export class OrbitalRenderer {
(this.pointsMesh.material as THREE.Material).dispose();
this.pointsMesh = null;
}
if (this.marchingCubesMesh) {
this.scene.remove(this.marchingCubesMesh);
this.marchingCubesMesh.geometry.dispose();
(this.marchingCubesMesh.material as THREE.Material).dispose();
this.marchingCubesMesh = null;
if (this.marchingCubesGroup) {
this.scene.remove(this.marchingCubesGroup);
this.marchingCubesGroup.children.forEach(child => {
const mc = child as MarchingCubes;
mc.geometry.dispose();
(mc.material as THREE.Material).dispose();
});
this.marchingCubesGroup = null;
}
if (this.raymarchingMesh) {
this.scene.remove(this.raymarchingMesh);
Expand Down Expand Up @@ -758,8 +791,8 @@ export class OrbitalRenderer {

if (this.pointsMesh) {
this.pointsMesh.rotation.y += 0.001;
} else if (this.marchingCubesMesh) {
this.marchingCubesMesh.rotation.y += 0.001;
} else if (this.marchingCubesGroup) {
this.marchingCubesGroup.rotation.y += 0.001;
} else if (this.raymarchingMesh) {
this.raymarchingMesh.rotation.y += 0.001;
}
Expand Down
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