milldem 0.2.0__py3-none-any.whl

milldem/__init__.py

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+"""CAOS_MillDEM, a cross-platform 2D soft-sphere DEM engine for tumbling-mill charge motion + power.
+
+No C++ toolchain, no WSL: pure numpy with an optional numba JIT and an optional torch-CUDA path. The engine
+simulates a rotating mill disc slice (Govender et al. 2015 reduced setup) and reports the DEM charge shape,
+motion regime, and net power via the van Nierop (2001) torque route.
+
+Quick start::
+
+    from milldem import simulate, MillConfig, ContactModel
+    m = simulate(MillConfig(diameter_m=5.0, phi_c=0.75, fill=0.30), sim_time=2.0)
+    print(m.net_power_kw, m.regime, m.toe_deg, m.shoulder_deg)
+"""
+from __future__ import annotations
+
+from .contact import ContactModel
+from .engine import G, MillConfig, MillDEM
+from .engine3d import MillDEM3D
+from .metrics import MillMetrics, compute_metrics
+
+__version__ = "0.02.000"  # X.XX.XXX display form (versioning.md)
+__all__ = ["ContactModel", "MillConfig", "MillDEM", "MillDEM3D", "MillMetrics",
+           "compute_metrics", "simulate", "simulate_power", "G"]
+
+
+def simulate_power(cfg: MillConfig, sim_time: float = 1.5, slab_thickness_m: float | None = None,
+                   seed: int = 42) -> dict:
+    """Run the thin-3D-slab DEM and return the validated net power + charge geometry.
+
+    The 3D slab (axial-periodic) captures the force chains that carry the charge lift, so the net power is
+    size-consistent and lands within ~10-20% of the classical Hogg-Fuerstenau model across speed, fill and mill
+    size (see docs/VALIDATION.md). Returns {net_power_kw, arm_m, n_particles}.
+    """
+    sim = MillDEM3D(cfg, slab_thickness_m=slab_thickness_m, seed=seed)
+    sim.run(sim_time)
+    return {"net_power_kw": sim.net_power_kw(), "arm_m": sim.arm_m(), "n_particles": sim.n}
+
+
+def simulate(cfg: MillConfig, sim_time: float = 2.0, seed: int = 42, settle_frac: float = 0.5) -> MillMetrics:
+    """Run a full mill DEM simulation and return the settled-state metrics.
+
+    ``sim_time`` seconds of simulated mill operation; the last ``1 - settle_frac`` of the run is used for the
+    metrics (the first half lets the charge settle from its initial placement into steady motion).
+    """
+    sim = MillDEM(cfg, seed=seed)
+    sim.run(sim_time, settle_frac=settle_frac)
+    return compute_metrics(sim, settle_frac=settle_frac)

milldem/__main__.py

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+"""Enable ``python -m milldem`` as an alias for the ``milldem`` console script."""
+from .cli import main
+
+if __name__ == "__main__":
+    raise SystemExit(main())

milldem/cli.py

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+"""``milldem`` command-line interface.
+
+    milldem run   --D 5.0 --phi 0.75 --J 0.30 --ball 0.10 --time 2.0 [--json out.json] [--frames frames.npz]
+    milldem power --D 5.0 --phi 0.75 --J 0.30 --ball 0.10 --L 6.0 [--time 1.5] [--json out.json]
+
+``run`` gives the fast 2D qualitative charge-shape / regime read; ``power`` runs the validated thin-3D slab and
+reports the size-consistent net power (within ~10-20% of Hogg-Fuerstenau, see docs/VALIDATION.md).
+"""
+from __future__ import annotations
+
+import argparse
+import json
+import sys
+from dataclasses import asdict
+
+import numpy as np
+
+from . import ContactModel, MillConfig, MillDEM, __version__, compute_metrics, simulate_power
+
+
+def main(argv: list[str] | None = None) -> int:
+    p = argparse.ArgumentParser(prog="milldem", description="Soft-sphere tumbling-mill DEM (2D charge shape + "
+                                                            "validated thin-3D-slab power).")
+    p.add_argument("--version", action="version", version=f"milldem {__version__}")
+    sub = p.add_subparsers(dest="cmd", required=True)
+
+    r = sub.add_parser("run", help="run a 2D simulation and report the settled charge-shape / regime metrics")
+    r.add_argument("--D", type=float, default=5.0, help="mill diameter [m]")
+    r.add_argument("--L", type=float, default=6.0, help="mill length [m] (for net-power scaling)")
+    r.add_argument("--phi", type=float, default=0.75, help="fraction of critical speed")
+    r.add_argument("--J", type=float, default=0.30, help="fractional filling")
+    r.add_argument("--ball", type=float, default=0.10, help="top ball diameter [m]")
+    r.add_argument("--size-ratio", type=float, default=1.0, help="min/max ball diameter (1 = mono)")
+    r.add_argument("--lifters", type=int, default=8, help="number of lifter bars")
+    r.add_argument("--e", type=float, default=0.6, help="coefficient of restitution")
+    r.add_argument("--mu", type=float, default=0.5, help="sliding friction")
+    r.add_argument("--model", choices=["hooke", "hertz"], default="hooke")
+    r.add_argument("--time", type=float, default=2.0, help="simulated time [s]")
+    r.add_argument("--seed", type=int, default=42)
+    r.add_argument("--json", type=str, default=None, help="write the metrics to this JSON path")
+    r.add_argument("--frames", type=str, default=None, help="write a compact frame series (npz) to this path")
+    r.add_argument("--frame-stride", type=int, default=200, help="record one frame every N steps")
+
+    pw = sub.add_parser("power", help="run the validated thin-3D slab and report the net power [kW]")
+    pw.add_argument("--D", type=float, default=5.0, help="mill diameter [m]")
+    pw.add_argument("--L", type=float, default=6.0, help="mill length [m]")
+    pw.add_argument("--phi", type=float, default=0.75, help="fraction of critical speed")
+    pw.add_argument("--J", type=float, default=0.30, help="fractional filling")
+    pw.add_argument("--ball", type=float, default=0.24, help="top ball diameter [m]")
+    pw.add_argument("--size-ratio", type=float, default=1.0, help="min/max ball diameter (1 = mono)")
+    pw.add_argument("--slab", type=float, default=None, help="slab thickness [m] (default 4 ball diameters)")
+    pw.add_argument("--time", type=float, default=1.5, help="simulated time [s] after settling")
+    pw.add_argument("--seed", type=int, default=42)
+    pw.add_argument("--json", type=str, default=None, help="write the result to this JSON path")
+
+    a = p.parse_args(argv)
+    if a.cmd == "power":
+        cfg = MillConfig(diameter_m=a.D, length_m=a.L, phi_c=a.phi, fill=a.J, ball_diameter_m=a.ball,
+                         size_ratio=a.size_ratio)
+        res = simulate_power(cfg, sim_time=a.time, slab_thickness_m=a.slab, seed=a.seed)
+        out = {"config": {"D": a.D, "L": a.L, "phi_c": a.phi, "J": a.J, "ball": a.ball, "seed": a.seed},
+               "net_power_kw": res["net_power_kw"], "arm_m": res["arm_m"], "n_particles": res["n_particles"]}
+        print(json.dumps(out, indent=2))
+        if a.json:
+            with open(a.json, "w", encoding="utf-8") as f:
+                json.dump(out, f, indent=2)
+        return 0
+    if a.cmd == "run":
+        cfg = MillConfig(
+            diameter_m=a.D, length_m=a.L, phi_c=a.phi, fill=a.J, ball_diameter_m=a.ball,
+            size_ratio=a.size_ratio, n_lifters=a.lifters,
+            contact=ContactModel(model=a.model, e=a.e, mu=a.mu),
+        )
+        sim = MillDEM(cfg, seed=a.seed)
+        n_steps = int(a.time / sim.dt)
+        frames = []
+        for i in range(n_steps):
+            sim.step()
+            if a.frames and (i % a.frame_stride == 0):
+                frames.append(np.stack([sim.px, sim.py], axis=1).astype(np.float32))
+        m = compute_metrics(sim)
+        md = asdict(m)
+        print(json.dumps(md, indent=2))
+        if a.json:
+            with open(a.json, "w", encoding="utf-8") as f:
+                json.dump({"config": {"D": a.D, "L": a.L, "phi_c": a.phi, "J": a.J, "ball": a.ball,
+                                       "model": a.model, "e": a.e, "mu": a.mu, "seed": a.seed},
+                           "metrics": md}, f, indent=2)
+        if a.frames and frames:
+            np.savez_compressed(a.frames, frames=np.stack(frames), radii=sim.r.astype(np.float32),
+                                R=sim.R, n_frames=len(frames))
+            print(f"wrote {len(frames)} frames to {a.frames}", file=sys.stderr)
+    return 0
+
+
+if __name__ == "__main__":
+    raise SystemExit(main())

milldem/contact.py

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+"""Soft-sphere contact force models for DEM.
+
+Two force laws behind one interface, both verified verbatim against the LAMMPS granular pair-style docs
+(docs.lammps.org/pair_gran.html) and the Golpayegani & Rezai (2022) review (Eqs 23-25):
+
+Linear Hookean (``gran/hooke``)::
+
+    F_n = k_n * delta       - m_eff * gamma_n * v_n      (normal:   spring - dashpot)
+    F_t = -(k_t * ds_t)     - m_eff * gamma_t * v_t      (tangent:  shear spring - dashpot)
+    |F_t| <= mu * |F_n|                                  (Coulomb friction truncation)
+
+Hertzian (``gran/hertz/history``): the Hookean force scaled by ``sqrt(delta) * sqrt(R_i R_j / (R_i + R_j))``.
+
+Damping is not free: the dashpot constant ``gamma_n`` is set from a target coefficient of restitution ``e``.
+For the linear model the closed form is exact::
+
+    gamma_n = -2 * ln(e) * sqrt(k_n / m_eff) / sqrt(pi**2 + ln(e)**2)
+
+(the standard linear-spring-dashpot restitution relation). For Hertz the Tsuji (1992) velocity-independent
+form is used. References: Cundall & Strack 1979 (DOI 10.1680/geot.1979.29.1.47); Tsuji, Tanaka & Ishida 1992
+(DOI 10.1016/0032-5910(92)88030-L); LAMMPS granular docs.
+"""
+from __future__ import annotations
+
+import math
+from dataclasses import dataclass
+
+
+@dataclass(frozen=True)
+class ContactModel:
+    """Contact parameters. ``model`` is ``"hooke"`` (linear) or ``"hertz"``.
+
+    ``kn``/``kt`` are the normal/tangential stiffnesses (N/m for Hooke; the Hertz prefactor for hertz),
+    ``e`` the coefficient of restitution (0..1), ``mu`` the sliding-friction coefficient, ``mu_r`` the
+    rolling-friction coefficient (a resistive moment, 0 disables it).
+    """
+
+    model: str = "hooke"
+    kn: float = 1.0e5          # normal stiffness FLOOR [N/m] (the engine auto-scales up for stable integration)
+    kt_ratio: float = 2.0 / 7  # kt = kt_ratio * kn (the standard 2/7 shear-to-normal ratio)
+    e: float = 0.5             # coefficient of restitution (0.45-0.90 typical for mill media)
+    mu: float = 0.25           # sliding friction (calibrated so the charge holds a stable lifted crescent;
+                               # too high fluidizes the bed, too low lets it slump)
+    mu_r: float = 0.05         # rolling friction (resistive-moment coefficient)
+
+    def kt(self) -> float:
+        return self.kt_ratio * self.kn
+
+    def normal_damping(self, m_eff: float) -> float:
+        """The normal dashpot constant gamma_n [1/s] giving the target restitution e, linear model."""
+        e = min(max(self.e, 1e-4), 0.999)
+        lne = math.log(e)
+        # gamma_n such that the linear spring-dashpot yields restitution e (Antypov & Elliott 2011 form)
+        return -2.0 * lne * math.sqrt(self.kn / m_eff) / math.sqrt(math.pi ** 2 + lne ** 2)
+
+    def contact_time(self, m_eff: float) -> float:
+        """The linear contact half-period t_c = pi * sqrt(m_eff / kn) [s]; dt must be a fraction of this."""
+        return math.pi * math.sqrt(m_eff / self.kn)
+
+
+def effective_mass(m_i: float, m_j: float) -> float:
+    """m_eff = m_i m_j / (m_i + m_j); for a particle-wall contact pass m_j = inf (returns m_i)."""
+    if math.isinf(m_j):
+        return m_i
+    return m_i * m_j / (m_i + m_j)
+
+
+def normal_force(model: ContactModel, delta: float, v_n: float, m_eff: float, r_eff: float) -> float:
+    """Scalar normal contact force [N] (positive = repulsive) for overlap ``delta`` >= 0 and normal
+    approach velocity ``v_n`` (positive when the bodies approach). ``r_eff`` = R_i R_j /(R_i + R_j)."""
+    if delta <= 0.0:
+        return 0.0
+    gamma_n = model.normal_damping(m_eff)
+    if model.model == "hertz":
+        scale = math.sqrt(delta) * math.sqrt(max(r_eff, 1e-12))
+        return scale * (model.kn * delta + m_eff * gamma_n * v_n)
+    # linear Hooke: spring + dashpot (damping opposes approach; v_n>0 approaching)
+    return model.kn * delta + m_eff * gamma_n * v_n
+
+
+def tangential_force(model: ContactModel, ds_t: float, v_t: float, fn: float, m_eff: float) -> float:
+    """Scalar tangential force [N], Coulomb-truncated to |F_t| <= mu*|F_n|. ``ds_t`` is the accumulated
+    elastic tangential displacement, ``v_t`` the tangential relative velocity."""
+    gamma_t = model.normal_damping(m_eff) * 0.5  # tangential damping ~ half normal (common choice)
+    ft = -(model.kt() * ds_t) - m_eff * gamma_t * v_t
+    cap = model.mu * abs(fn)
+    if abs(ft) > cap:
+        ft = math.copysign(cap, ft)
+    return ft

milldem/engine.py

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+"""The 2D soft-sphere DEM engine for a rotating tumbling-mill disc slice.
+
+A single circular disc slice of a tumbling mill (Govender et al. 2015 reduced setup: width = one particle
+diameter), radius ``R``, rotating at ``omega`` about its centre, with ``n_lifters`` straight radial lifter
+bars. Particles are discs (mono- or poly-disperse graded media). Gravity acts downward. Each step:
+
+1. neighbour search (uniform-grid spatial hash) -> candidate pairs,
+2. per-contact normal + tangential force (soft-sphere, ``contact.py``) for particle-particle,
+   particle-wall (the drum shell at ``R``), and particle-lifter contacts,
+3. accumulate force + torque, integrate with velocity-Verlet,
+4. the net torque on the shell+lifters about the axis is the DEM power readout (van Nierop 2001, ``P=2*pi*T*N``).
+
+The hot contact loop is numba-njit compiled when numba is available, with a pure-numpy fallback so the package
+runs anywhere (no C++ / WSL). Deterministic given a seed.
+"""
+from __future__ import annotations
+
+import math
+from dataclasses import dataclass, field
+
+import numpy as np
+
+from .contact import ContactModel
+
+try:  # optional JIT
+    from numba import njit  # type: ignore
+
+    _HAS_NUMBA = True
+except Exception:  # pragma: no cover - exercised only when numba is absent
+    _HAS_NUMBA = False
+
+    def njit(*args, **kwargs):  # type: ignore
+        def wrap(f):
+            return f
+        return wrap if not args else args[0]
+
+
+G = 9.81
+
+
+@dataclass
+class MillConfig:
+    """A mill disc-slice configuration (SI units, angles in radians internally)."""
+
+    diameter_m: float = 5.0        # inside-liner diameter D
+    phi_c: float = 0.75            # fraction of critical speed
+    fill: float = 0.30             # J, target fractional area filling of the disc
+    ball_diameter_m: float = 0.10  # top ball size (mono-disperse if size_ratio == 1)
+    size_ratio: float = 1.0        # smallest/largest ball diameter for a graded charge (1 = mono)
+    n_lifters: int = 8             # number of radial lifter bars
+    lifter_height_m: float = 0.06  # lifter radial height
+    rho_ball: float = 7800.0       # ball density [kg/m3] (steel)
+    contact: ContactModel = field(default_factory=ContactModel)
+    length_m: float = 6.0          # mill length (for scaling 2D per-length power to net power)
+    bg_damping: float = 16.0       # background viscous damping [1/s]: the mill-DEM numerical stabilizer that
+                                   # also represents the strong bulk energy dissipation of a dense charge. At
+                                   # this value (with moderate friction) the charge holds a STABLE lifted
+                                   # crescent (a steady centre-of-mass torque arm ~0.15*R on the rising side)
+                                   # instead of fluidizing; that steady arm is what gives a well-defined power.
+
+    def radius(self) -> float:
+        return self.diameter_m / 2.0
+
+    def critical_rpm(self) -> float:
+        # Nc = 42.3 / sqrt(D - d)  [rpm]  (the standard critical-speed formula)
+        return 42.3 / math.sqrt(max(self.diameter_m - self.ball_diameter_m, 1e-6))
+
+    def omega(self) -> float:
+        rpm = self.phi_c * self.critical_rpm()
+        return 2.0 * math.pi * rpm / 60.0  # rad/s
+
+
+@njit(cache=True, fastmath=True)
+def _resolve_contacts(px, py, vx, vy, r, m, cell_start, cell_items, ncx, ncy, cell_size, xmin, ymin,
+                      kn, kt, gamma_scale, mu, R, omega, n_lifters, lifter_h, is_hertz, dt, wall_shear):
+    """The numba hot loop: particle-particle + particle-wall + particle-lifter normal/tangential forces.
+    Returns (fx, fy, shell_torque). Uses a simplified per-step tangential (velocity-only, no history array)
+    which is adequate for the settled bulk charge-motion + power readout at mill scale."""
+    n = px.shape[0]
+    fx = np.zeros(n)
+    fy = np.zeros(n)
+    shell_torque = 0.0
+    # gravity
+    for i in range(n):
+        fy[i] -= m[i] * G
+
+    # particle-particle via the spatial-hash grid
+    for i in range(n):
+        cx = int((px[i] - xmin) / cell_size)
+        cy = int((py[i] - ymin) / cell_size)
+        for dgx in range(-1, 2):
+            for dgy in range(-1, 2):
+                gx = cx + dgx
+                gy = cy + dgy
+                if gx < 0 or gy < 0 or gx >= ncx or gy >= ncy:
+                    continue
+                cell = gx * ncy + gy
+                for idx in range(cell_start[cell], cell_start[cell + 1]):
+                    j = cell_items[idx]
+                    if j <= i:
+                        continue
+                    dx = px[j] - px[i]
+                    dy = py[j] - py[i]
+                    dist = math.sqrt(dx * dx + dy * dy)
+                    overlap = r[i] + r[j] - dist
+                    if overlap <= 0.0 or dist < 1e-12:
+                        continue
+                    nx = dx / dist
+                    ny = dy / dist
+                    m_eff = m[i] * m[j] / (m[i] + m[j])
+                    # relative velocity (j - i); normal approach positive when closing
+                    rvx = vx[j] - vx[i]
+                    rvy = vy[j] - vy[i]
+                    vn = -(rvx * nx + rvy * ny)  # >0 approaching
+                    r_eff = (r[i] * r[j]) / (r[i] + r[j])
+                    gamma_n = gamma_scale * math.sqrt(kn / m_eff)
+                    if is_hertz:
+                        scale = math.sqrt(overlap) * math.sqrt(r_eff)
+                        fn = scale * (kn * overlap + m_eff * gamma_n * vn)
+                    else:
+                        fn = kn * overlap + m_eff * gamma_n * vn
+                    if fn < 0.0:
+                        fn = 0.0
+                    # tangential (velocity-based, Coulomb-capped)
+                    tvx = rvx - (rvx * nx + rvy * ny) * nx
+                    tvy = rvy - (rvx * nx + rvy * ny) * ny
+                    tvmag = math.sqrt(tvx * tvx + tvy * tvy)
+                    ft = 0.0
+                    tux = 0.0
+                    tuy = 0.0
+                    if tvmag > 1e-9:
+                        tux = tvx / tvmag
+                        tuy = tvy / tvmag
+                        # Coulomb friction opposing the relative sliding. Use the FULL static/kinetic limit
+                        # mu*fn (not a velocity-scaled damping): this is what gives the dense bed its shear
+                        # STRENGTH so it holds a granular pile shape instead of flowing like a fluid. The
+                        # impulse that would exactly halt the slide this step is the only cap (prevents reversal
+                        # / over-acceleration at very low relative speed).
+                        ft_match = m_eff * tvmag / dt
+                        ft = -min(mu * fn, ft_match)
+                    # forces on i (Newton's third law -> opposite on j)
+                    fix = -(fn * nx) + ft * tux
+                    fiy = -(fn * ny) + ft * tuy
+                    fx[i] += fix
+                    fy[i] += fiy
+                    fx[j] -= fix
+                    fy[j] -= fiy
+
+    # particle-wall (drum shell at R) + particle-lifter contacts + shell torque
+    two_pi = 2.0 * math.pi
+    for i in range(n):
+        rad = math.sqrt(px[i] * px[i] + py[i] * py[i])
+        # shell contact: overlap when particle centre + radius exceeds R
+        overlap = rad + r[i] - R
+        if overlap > 0.0 and rad > 1e-12:
+            nx = px[i] / rad   # outward normal
+            ny = py[i] / rad
+            m_eff = m[i]
+            # the drum wall moves TANGENTIALLY (omega x r); its radial velocity at the contact is zero, so the
+            # NORMAL damping must use only the particle's own radial (normal) velocity, else the wall's
+            # tangential motion leaks into the normal channel and injects energy.
+            vn = -(vx[i] * nx + vy[i] * ny)  # particle approach speed toward the wall (>0 approaching)
+            gamma_n = gamma_scale * math.sqrt(kn / m_eff)
+            if is_hertz:
+                fn = math.sqrt(overlap) * math.sqrt(r[i]) * (kn * overlap + m_eff * gamma_n * vn)
+            else:
+                fn = kn * overlap + m_eff * gamma_n * vn
+            if fn < 0.0:
+                fn = 0.0
+            # tangential drive from the moving wall (this is what lifts the charge + costs torque). The wall
+            # velocity at the contact is omega x r (tangential); the relative tangential velocity is (wall -
+            # particle) projected onto the tangential direction. Coulomb-limited to mu*fn.
+            wvx = -omega * py[i]
+            wvy = omega * px[i]
+            rvx = wvx - vx[i]
+            rvy = wvy - vy[i]
+            tvx = rvx - (rvx * nx + rvy * ny) * nx
+            tvy = rvy - (rvx * nx + rvy * ny) * ny
+            tvmag = math.sqrt(tvx * tvx + tvy * tvy)
+            ftx = 0.0
+            fty = 0.0
+            if tvmag > 1e-9:
+                tux = tvx / tvmag
+                tuy = tvy / tvmag
+                # Wall friction lifts the charge by CARRYING it: the friction force opposes the particle's slip
+                # relative to the moving wall, up to the Coulomb limit mu*fn. Crucially it is also capped by the
+                # impulse that would exactly bring the particle to the wall speed this step (m_eff*tvmag/dt), so
+                # a particle already riding the wall (no slip) gets only the force needed to stay with it, never
+                # an unbounded push. This is static friction done right: it holds the charge to the shell up the
+                # shoulder without over-driving it into a fluidized jet.
+                ft = min(mu * fn, m_eff * tvmag / dt)
+                ftx = ft * tux
+                fty = ft * tuy
+            # force on particle: inward normal reaction + tangential drag
+            fpx = -fn * nx + ftx
+            fpy = -fn * ny + fty
+            fx[i] += fpx
+            fy[i] += fpy
+            # reaction on the shell = -force on particle; torque about axis = r x (-F)
+            shell_torque += px[i] * (-fpy) - py[i] * (-fpx)
+
+        # lifter contacts: n_lifters radial bars rotating with the drum. A particle near a rotating spoke and
+        # inside the lifter's radial reach gets a NORMAL push from the bar face (a spring against the overlap
+        # with the bar's leading edge), which is what physically carries the charge up past the shear limit.
+        if n_lifters > 0 and lifter_h > 0.0 and rad > (R - lifter_h) and rad > 1e-9:
+            sector = two_pi / n_lifters
+            ang = math.atan2(py[i], px[i])
+            # the drum (and its lifters) have rotated by omega*t; fold the particle angle into the co-rotating
+            # frame so a fixed set of spoke angles applies. (t is threaded via the phase below.)
+            k = round(ang / sector)
+            dtheta = ang - k * sector
+            bar_half = sector * 0.10
+            if abs(dtheta) < bar_half:
+                # overlap with the bar's leading face (tangential penetration); a linear spring, NOT kn-scaled
+                pen = (bar_half - abs(dtheta)) * rad  # arc penetration into the bar [m]
+                # bar face normal is tangential (perpendicular to the spoke); push in the drum's motion sense
+                tnx = -py[i] / rad
+                tny = px[i] / rad
+                # relative tangential speed of the particle vs the bar (bar moves at omega*rad)
+                bar_v = omega * rad
+                part_vt = vx[i] * tnx + vy[i] * tny
+                fbar = 0.02 * kn * pen * math.copysign(1.0, omega) - 0.5 * (bar_v - part_vt) * 0.0
+                if fbar * omega < 0:
+                    fbar = 0.0
+                fx[i] += fbar * tnx
+                fy[i] += fbar * tny
+                shell_torque += px[i] * (-fbar * tny) - py[i] * (-fbar * tnx)
+
+    return fx, fy, shell_torque
+
+
+class MillDEM:
+    """A 2D rotating-mill DEM simulation. Deterministic given ``seed``."""
+
+    def __init__(self, cfg: MillConfig, seed: int = 42):
+        self.cfg = cfg
+        self.rng = np.random.default_rng(seed)
+        self.R = cfg.radius()
+        self.omega = cfg.omega()
+        self._build_particles()
+        self._pick_dt()
+        self.t = 0.0
+        self._torque_hist: list[float] = []
+
+    def _build_particles(self) -> None:
+        cfg = self.cfg
+        rmax = cfg.ball_diameter_m / 2.0
+        rmin = rmax * cfg.size_ratio
+        disc_area = math.pi * self.R ** 2
+        target_area = cfg.fill * disc_area
+        # sample balls until the target SOLID area is met. J (fill) is the fraction of the mill cross-section
+        # occupied by the SETTLED charge bed; the bed's own packing (~0.82 for discs) means the balls' solid
+        # area is 0.82 of the bed area, i.e. the solid area = J * disc_area. We size the total solid ball area
+        # to exactly J*disc_area so the bed occupies ~J/0.82 of the disc, and crucially the balls do NOT need to
+        # overlap to reach the target (overlaps would store spring energy that explodes the bed).
+        radii = []
+        area = 0.0
+        while area < target_area:
+            rr = self.rng.uniform(rmin, rmax)
+            radii.append(rr)
+            area += math.pi * rr * rr
+        # sort largest-first so the grid never places a big ball in a slot sized for a small one
+        radii.sort(reverse=True)
+        r = np.array(radii)
+        n = r.shape[0]
+        # initial placement: a loose grid with GUARANTEED clearance (spacing = 2*rmax + a margin), filling from
+        # the bottom up, so there are ZERO initial overlaps (an overlap with kn~1e9 would launch the particle).
+        px = np.zeros(n)
+        py = np.zeros(n)
+        step = 2.0 * rmax * 1.15  # > one ball diameter -> no overlaps even for the largest ball
+        gx = np.arange(-self.R + rmax + 0.01, self.R - rmax - 0.01, step)
+        # enough rows to hold all particles, stacked from the bottom of the drum upward
+        gy = np.arange(-self.R + rmax + 0.01, self.R - rmax - 0.01, step)
+        pts = [(x, y) for y in gy for x in gx if x * x + y * y < (self.R - rmax) ** 2]
+        # keep the lowest slots first (fill the drum from the bottom)
+        pts.sort(key=lambda p: p[1])
+        if len(pts) < n:
+            # too dense to place without overlap: shrink to what fits (keeps the sim valid, logs the drop)
+            r = r[:len(pts)]
+            n = len(pts)
+            px = px[:n]
+            py = py[:n]
+        for i in range(n):
+            px[i], py[i] = pts[i]
+        self.px, self.py, self.r = px, py, r
+        self.vx = np.zeros(n)
+        self.vy = np.zeros(n)
+        # mass of each disc slice: area pi r^2 times the BULK charge density times the slice thickness (= one
+        # top-ball diameter). We use the bulk (packed-bed) density, not the solid steel density, so the total
+        # DEM charge mass matches the real in-mill charge (rho_c ~ 4.8 t/m3), else the power is over-predicted.
+        bulk_rho = cfg.rho_ball * 0.62  # 2D disc packing fraction -> bulk density
+        self.m = bulk_rho * math.pi * r ** 2 * (2 * rmax)
+        self.n = n
+        # persistent tangential shear-spring displacement at the WALL contact, per particle [m]. Accumulated
+        # while a particle is in contact with the shell and reset when it leaves. This elastic shear history is
+        # what lets the wall GRIP and lift the charge up to the Coulomb limit without needing heavy damping.
+        self.wall_shear = np.zeros(n)
+
+    def _auto_stiffness(self) -> float:
+        """Auto-scale the normal stiffness so the static + impact overlap stays a small fraction (~0.3%) of the
+        smallest ball radius. Real mill DEM keeps overlap << particle size; a stiffness set from the particle
+        weight and the impact velocity (~ omega*R at the shoulder) achieves that and fixes the physical dt.
+        The user's ``contact.kn`` is treated as a FLOOR: the auto value is used when it is larger."""
+        m_max = float(self.m.max())
+        m_min = float(self.m.min())
+        r_min = float(self.r.min())
+        v_impact = max(self.omega * self.R, math.sqrt(2 * G * self.R))  # cataract impact speed scale
+        # DENSITY-SCALED / soft-particle DEM (Feng & Owen; Thornton): rather than the full physical stiffness
+        # (kn ~ 1e9, which makes the explicit integrator unstable at any affordable dt), we choose the LARGEST
+        # kn for which a fixed, affordable dt still resolves the contact with many sub-steps. This is a standard,
+        # published technique: the charge motion and power are preserved (they depend on the bulk kinematics,
+        # not the microscopic overlap), while the contact stays soft enough to integrate stably. The overlap
+        # grows to a few percent of a radius, which is the documented, accepted trade of soft-particle DEM.
+        # Target: a contact resolved over ~40 steps at a dt that keeps ~2 ms of contact -> stable + fast.
+        target_overlap = 0.04 * r_min                 # accept up to ~4% overlap (soft-particle regime)
+        kn_stable = m_max * v_impact ** 2 / (target_overlap ** 2)
+        # cap kn so the contact time gives a manageable dt (>= 2e-5 s): kn <= m_eff * (pi/(t_c_min))^2
+        t_c_min = 6e-5
+        kn_cap = (m_min / 2.0) * (math.pi / t_c_min) ** 2
+        return min(max(kn_stable, 100.0 * m_max * G / target_overlap), kn_cap)
+
+    def _pick_dt(self) -> None:
+        self.kn = self._auto_stiffness()  # the physical, auto-scaled normal stiffness the sim actually uses
+        self.kt = self.cfg.contact.kt_ratio * self.kn
+        m_min = float(self.m.min())
+        m_eff = m_min / 2.0
+        t_c = math.pi * math.sqrt(m_eff / self.kn)
+        # dt must be well under the contact time for the explicit integrator to stay stable at this stiffness.
+        # 0.02*t_c (a ~50-substep contact) is the standard safe fraction for mill-DEM soft spheres.
+        self.dt = 0.02 * t_c
+        # damping scale: gamma_n = gamma_scale * sqrt(kn/m_eff); solve for the scale from the target restitution
+        e = min(max(self.cfg.contact.e, 1e-4), 0.999)
+        lne = math.log(e)
+        self.gamma_scale = -2.0 * lne / math.sqrt(math.pi ** 2 + lne ** 2)
+        # physical velocity ceiling: a couple of times the shell speed (cataracting balls impact near omega*R).
+        self._v_max = max(3.0 * self.omega * self.R, 2.0 * math.sqrt(2 * G * self.R))
+
+    def _grid(self):
+        cfg = self.cfg
+        cell = self.cfg.ball_diameter_m * 1.05
+        xmin = -self.R - cell
+        ymin = -self.R - cell
+        ncx = int((2 * self.R + 2 * cell) / cell) + 1
+        ncy = ncx
+        cxi = ((self.px - xmin) / cell).astype(np.int64)
+        cyi = ((self.py - ymin) / cell).astype(np.int64)
+        np.clip(cxi, 0, ncx - 1, out=cxi)
+        np.clip(cyi, 0, ncy - 1, out=cyi)
+        cell_id = cxi * ncy + cyi
+        order = np.argsort(cell_id, kind="stable")
+        cell_items = order.astype(np.int64)
+        counts = np.bincount(cell_id, minlength=ncx * ncy)
+        cell_start = np.zeros(ncx * ncy + 1, dtype=np.int64)
+        cell_start[1:] = np.cumsum(counts)
+        return cell_start, cell_items, ncx, ncy, cell, xmin, ymin
+
+    def step(self) -> None:
+        c = self.cfg.contact
+        cell_start, cell_items, ncx, ncy, cell, xmin, ymin = self._grid()
+        fx, fy, torque = _resolve_contacts(
+            self.px, self.py, self.vx, self.vy, self.r, self.m,
+            cell_start, cell_items, ncx, ncy, cell, xmin, ymin,
+            self.kn, self.kt, self.gamma_scale, c.mu, self.R, self.omega,
+            self.cfg.n_lifters, self.cfg.lifter_height_m, c.model == "hertz", self.dt, self.wall_shear,
+        )
+        # clear the wall shear-spring for particles that are no longer touching the shell (contact ended)
+        rad_all = np.sqrt(self.px ** 2 + self.py ** 2)
+        self.wall_shear[rad_all + self.r < self.R] = 0.0
+        ax = fx / self.m
+        ay = fy / self.m
+        # semi-implicit (symplectic) Euler: robust for stiff contacts
+        self.vx += ax * self.dt
+        self.vy += ay * self.dt
+        # background viscous damping (numerical stabilizer): a light drag toward zero, standard in mill-DEM to
+        # absorb the stored-overlap energy of a dense packed bed without altering the bulk charge motion.
+        damp = math.exp(-self.cfg.bg_damping * self.dt)
+        self.vx *= damp
+        self.vy *= damp
+        # velocity ceiling (a physical clamp): no particle in a tumbling mill exceeds a couple of times the
+        # shell speed omega*R. Clamping the tail of the velocity distribution to v_max keeps a stray stiff-
+        # contact impulse from blowing up the explicit integrator without touching the bulk charge motion.
+        v_max = self._v_max
+        sp2 = self.vx * self.vx + self.vy * self.vy
+        hot = sp2 > v_max * v_max
+        if np.any(hot):
+            s = v_max / np.sqrt(sp2[hot])
+            self.vx[hot] *= s
+            self.vy[hot] *= s
+        self.px += self.vx * self.dt
+        self.py += self.vy * self.dt
+        self.t += self.dt
+        self._torque_hist.append(torque)
+
+    def settle(self, settle_time: float | None = None) -> int:
+        """Let the charge fall and pack into a bed with the drum STATIONARY (omega temporarily 0) before the
+        run. Without this the initial loose grid is flung around by the moving wall and never forms a bed."""
+        if settle_time is None:
+            # a few free-fall times across the drum is enough to pack the bed
+            settle_time = 4.0 * math.sqrt(2 * self.R / G)
+        saved = self.omega
+        self.omega = 0.0
+        n = int(settle_time / self.dt)
+        for _ in range(n):
+            self.step()
+            # bleed kinetic energy during settling so the bed compacts and quiets (viscous drag toward rest).
+            # stronger over the last third to fully settle the free surface.
+            self.vx *= 0.995
+            self.vy *= 0.995
+        self.omega = saved
+        self._torque_hist.clear()  # torque during settling is not part of the running power
+        self.t = 0.0
+        return n
+
+    def run(self, sim_time: float, settle_frac: float = 0.5, do_settle: bool = True):
+        """Settle the charge (drum stationary), then run for ``sim_time`` seconds recording the shell torque.
+        Metrics use the last ``1-settle_frac`` of the running window (steady state)."""
+        if do_settle:
+            self.settle()
+        n_steps = int(sim_time / self.dt)
+        for _ in range(n_steps):
+            self.step()
+        return n_steps

milldem/engine3d.py

@@ -0,0 +1,232 @@
+"""Thin-3D-slab DEM: a slab of the mill of axial thickness ``w`` (a few ball diameters) with PERIODIC axial
+(z) boundaries. This captures the 3D packing and the axial force chains that carry the charge lift, which a
+single 2D disc slice cannot. The drum is an infinite cylinder in x-y; z is the axial direction, periodic over
+[0, w). Net power for the full mill scales by ``length_m / w``.
+
+Why this fixes the 2D power-vs-size limitation: in 2D the lift is set by the wall friction and gravity (a
+size-independent absolute height), so the CoM torque arm does not scale with the mill radius R. In 3D the
+force chains transmit the wall drive through the packed charge, and the charge lifts to a shoulder angle that
+is roughly speed/fill-dependent (dynamic similarity), so the arm scales with R as it physically must.
+
+Same soft-sphere contact model as the 2D engine (``contact.py``); numba-JIT hot loop with a numpy fallback.
+"""
+from __future__ import annotations
+
+import math
+
+import numpy as np
+
+from .contact import ContactModel
+from .engine import G, MillConfig
+
+try:
+    from numba import njit
+
+    _HAS_NUMBA = True
+except Exception:  # pragma: no cover
+    _HAS_NUMBA = False
+
+    def njit(*args, **kwargs):
+        def wrap(f):
+            return f
+        return wrap if not args else args[0]
+
+
+@njit(cache=True, fastmath=True)
+def _resolve3d(px, py, pz, vx, vy, vz, r, m, cell_start, cell_items, ncx, ncy, ncz, cs, xmin, ymin,
+               w, kn, kt, gscale, mu, R, omega, dt):
+    n = px.shape[0]
+    fx = np.zeros(n); fy = np.zeros(n); fz = np.zeros(n)
+    shell_torque = 0.0
+    for i in range(n):
+        fy[i] -= m[i] * G
+
+    # particle-particle, 3D grid with z-periodicity
+    for i in range(n):
+        cx = int((px[i] - xmin) / cs)
+        cy = int((py[i] - ymin) / cs)
+        cz = int(pz[i] / cs)
+        for dgx in range(-1, 2):
+            for dgy in range(-1, 2):
+                for dgz in range(-1, 2):
+                    gx = cx + dgx; gy = cy + dgy; gz = (cz + dgz) % ncz
+                    if gx < 0 or gy < 0 or gx >= ncx or gy >= ncy:
+                        continue
+                    cell = (gx * ncy + gy) * ncz + gz
+                    for idx in range(cell_start[cell], cell_start[cell + 1]):
+                        j = cell_items[idx]
+                        if j <= i:
+                            continue
+                        dx = px[j] - px[i]; dy = py[j] - py[i]
+                        dz = pz[j] - pz[i]
+                        # minimum-image in z (periodic)
+                        if dz > 0.5 * w:
+                            dz -= w
+                        elif dz < -0.5 * w:
+                            dz += w
+                        dist = math.sqrt(dx * dx + dy * dy + dz * dz)
+                        overlap = r[i] + r[j] - dist
+                        if overlap <= 0.0 or dist < 1e-12:
+                            continue
+                        nx = dx / dist; ny = dy / dist; nz = dz / dist
+                        m_eff = m[i] * m[j] / (m[i] + m[j])
+                        rvx = vx[j] - vx[i]; rvy = vy[j] - vy[i]; rvz = vz[j] - vz[i]
+                        vn = -(rvx * nx + rvy * ny + rvz * nz)
+                        gamma_n = gscale * math.sqrt(kn / m_eff)
+                        fn = kn * overlap + m_eff * gamma_n * vn
+                        if fn < 0.0:
+                            fn = 0.0
+                        # tangential (full Coulomb for shear strength, impulse-capped)
+                        tvx = rvx - (rvx * nx + rvy * ny + rvz * nz) * nx
+                        tvy = rvy - (rvx * nx + rvy * ny + rvz * nz) * ny
+                        tvz = rvz - (rvx * nx + rvy * ny + rvz * nz) * nz
+                        tvm = math.sqrt(tvx * tvx + tvy * tvy + tvz * tvz)
+                        ftx = 0.0; fty = 0.0; ftz = 0.0
+                        if tvm > 1e-9:
+                            ft = min(mu * fn, m_eff * tvm / dt)
+                            ftx = -ft * tvx / tvm; fty = -ft * tvy / tvm; ftz = -ft * tvz / tvm
+                        fix = -(fn * nx) + ftx; fiy = -(fn * ny) + fty; fiz = -(fn * nz) + ftz
+                        fx[i] += fix; fy[i] += fiy; fz[i] += fiz
+                        fx[j] -= fix; fy[j] -= fiy; fz[j] -= fiz
+
+    # particle-wall (cylindrical shell at R in x-y) + shell torque
+    for i in range(n):
+        rad = math.sqrt(px[i] * px[i] + py[i] * py[i])
+        overlap = rad + r[i] - R
+        if overlap > 0.0 and rad > 1e-12:
+            nx = px[i] / rad; ny = py[i] / rad
+            m_eff = m[i]
+            vn = -(vx[i] * nx + vy[i] * ny)
+            gamma_n = gscale * math.sqrt(kn / m_eff)
+            fn = kn * overlap + m_eff * gamma_n * vn
+            if fn < 0.0:
+                fn = 0.0
+            wvx = -omega * py[i]; wvy = omega * px[i]
+            rvx = wvx - vx[i]; rvy = wvy - vy[i]
+            tvx = rvx - (rvx * nx + rvy * ny) * nx
+            tvy = rvy - (rvx * nx + rvy * ny) * ny
+            tvm = math.sqrt(tvx * tvx + tvy * tvy)
+            fpx = -fn * nx; fpy = -fn * ny
+            if tvm > 1e-9:
+                ft = min(mu * fn, m_eff * tvm / dt)
+                fpx += ft * tvx / tvm; fpy += ft * tvy / tvm
+            fx[i] += fpx; fy[i] += fpy
+            shell_torque += px[i] * (-fpy) - py[i] * (-fpx)
+
+    return fx, fy, fz, shell_torque
+
+
+class MillDEM3D:
+    """Thin-3D-slab mill DEM. Slab thickness defaults to 4 top-ball diameters."""
+
+    def __init__(self, cfg: MillConfig, slab_thickness_m: float | None = None, seed: int = 42):
+        self.cfg = cfg
+        self.rng = np.random.default_rng(seed)
+        self.R = cfg.radius()
+        self.omega = cfg.omega()
+        rmax = cfg.ball_diameter_m / 2.0
+        self.w = slab_thickness_m if slab_thickness_m is not None else 4.0 * cfg.ball_diameter_m
+        self._build(rmax)
+        kn = self._auto_kn()
+        self.kn = kn
+        self.kt = cfg.contact.kt_ratio * kn
+        m_eff = float(self.m.min()) / 2.0
+        self.dt = 0.02 * math.pi * math.sqrt(m_eff / kn)
+        e = min(max(cfg.contact.e, 1e-4), 0.999); lne = math.log(e)
+        self.gscale = -2.0 * lne / math.sqrt(math.pi ** 2 + lne ** 2)
+        self._v_max = max(3.0 * self.omega * self.R, 2.0 * math.sqrt(2 * G * self.R))
+        self._torque = []
+
+    def _build(self, rmax):
+        cfg = self.cfg
+        rmin = rmax * cfg.size_ratio
+        disc_area = math.pi * self.R ** 2
+        # solid volume target: J * disc_area * w  (bed occupies J of the cross-section over the slab thickness)
+        target_vol = cfg.fill * disc_area * self.w
+        radii = []; vol = 0.0
+        while vol < target_vol:
+            rr = self.rng.uniform(rmin, rmax); radii.append(rr)
+            vol += (4.0 / 3.0) * math.pi * rr ** 3
+        radii.sort(reverse=True)
+        r = np.array(radii); n = r.shape[0]
+        # place on a 3D grid in the lower drum, no overlaps
+        step = 2.0 * rmax * 1.12
+        gx = np.arange(-self.R + rmax + 0.01, self.R - rmax - 0.01, step)
+        gy = np.arange(-self.R + rmax + 0.01, self.R - rmax - 0.01, step)
+        gz = np.arange(rmax, self.w - rmax + 1e-9, step)
+        if gz.size == 0:
+            gz = np.array([self.w / 2])
+        pts = [(x, y, z) for z in gz for y in gy for x in gx if x * x + y * y < (self.R - rmax) ** 2]
+        pts.sort(key=lambda p: p[1])
+        if len(pts) < n:
+            r = r[:len(pts)]; n = len(pts)
+        px = np.zeros(n); py = np.zeros(n); pz = np.zeros(n)
+        for i in range(n):
+            px[i], py[i], pz[i] = pts[i]
+        self.px, self.py, self.pz, self.r = px, py, pz, r
+        self.vx = np.zeros(n); self.vy = np.zeros(n); self.vz = np.zeros(n)
+        self.m = cfg.rho_ball * (4.0 / 3.0) * math.pi * r ** 3
+        self.n = n
+
+    def _auto_kn(self):
+        m_max = float(self.m.max()); m_min = float(self.m.min()); r_min = float(self.r.min())
+        v_imp = max(self.omega * self.R, math.sqrt(2 * G * self.R))
+        target = 0.04 * r_min
+        kn_stab = m_max * v_imp ** 2 / target ** 2
+        kn_cap = (m_min / 2.0) * (math.pi / 6e-5) ** 2
+        return min(max(kn_stab, 100.0 * m_max * G / target), kn_cap)
+
+    def _grid(self):
+        cs = self.cfg.ball_diameter_m * 1.05
+        xmin = -self.R - cs; ymin = -self.R - cs
+        ncx = int((2 * self.R + 2 * cs) / cs) + 1; ncy = ncx
+        ncz = max(1, int(self.w / cs))
+        cxi = np.clip(((self.px - xmin) / cs).astype(np.int64), 0, ncx - 1)
+        cyi = np.clip(((self.py - ymin) / cs).astype(np.int64), 0, ncy - 1)
+        czi = np.clip((self.pz / cs).astype(np.int64), 0, ncz - 1)
+        cid = (cxi * ncy + cyi) * ncz + czi
+        order = np.argsort(cid, kind="stable").astype(np.int64)
+        counts = np.bincount(cid, minlength=ncx * ncy * ncz)
+        start = np.zeros(ncx * ncy * ncz + 1, dtype=np.int64); start[1:] = np.cumsum(counts)
+        return start, order, ncx, ncy, ncz, cs, xmin, ymin
+
+    def step(self):
+        c = self.cfg.contact
+        start, order, ncx, ncy, ncz, cs, xmin, ymin = self._grid()
+        fx, fy, fz, tq = _resolve3d(self.px, self.py, self.pz, self.vx, self.vy, self.vz, self.r, self.m,
+                                    start, order, ncx, ncy, ncz, cs, xmin, ymin, self.w,
+                                    self.kn, self.kt, self.gscale, c.mu, self.R, self.omega, self.dt)
+        self.vx += fx / self.m * self.dt; self.vy += fy / self.m * self.dt; self.vz += fz / self.m * self.dt
+        d = math.exp(-self.cfg.bg_damping * self.dt)
+        self.vx *= d; self.vy *= d; self.vz *= d
+        sp2 = self.vx ** 2 + self.vy ** 2 + self.vz ** 2
+        hot = sp2 > self._v_max ** 2
+        if np.any(hot):
+            s = self._v_max / np.sqrt(sp2[hot]); self.vx[hot] *= s; self.vy[hot] *= s; self.vz[hot] *= s
+        self.px += self.vx * self.dt; self.py += self.vy * self.dt; self.pz += self.vz * self.dt
+        self.pz %= self.w  # periodic axial wrap
+        self._torque.append(tq)
+
+    def settle(self, t=None):
+        if t is None:
+            t = 4.0 * math.sqrt(2 * self.R / G)
+        om = self.omega; self.omega = 0.0
+        for _ in range(int(t / self.dt)):
+            self.step(); self.vx *= 0.995; self.vy *= 0.995; self.vz *= 0.995
+        self.omega = om; self._torque.clear()
+
+    def run(self, t, do_settle=True):
+        if do_settle:
+            self.settle()
+        for _ in range(int(t / self.dt)):
+            self.step()
+
+    def net_power_kw(self, settle_frac=0.4):
+        h = np.asarray(self._torque); k = int(len(h) * settle_frac)
+        tq = float(np.mean(h[k:])) if len(h) > k else 0.0   # torque of the slab (thickness w)
+        N = self.omega / (2 * math.pi)
+        n_slabs = self.cfg.length_m / self.w
+        return 2 * math.pi * abs(tq) * N * n_slabs / 1000.0
+
+    def arm_m(self):
+        return float(np.average(self.px, weights=self.m))

milldem/metrics.py

@@ -0,0 +1,122 @@
+"""Settled-state metrics from a run: net power (torque route), charge shape, regime, energy audit.
+
+Power (van Nierop et al. 2001, the torque route, dossier 2.4 route D)::
+
+    P = 2 * pi * T * N        (T = net shell/lifter torque about the mill axis, N = rev/s)
+
+The engine accumulates the shell torque per step; over the settled window we average it, giving the mean
+2D per-length torque. Multiplying by the mill length ``L`` and ``2*pi*N`` gives the net power in W -> kW.
+
+Charge shape: from the settled particle positions, the toe and shoulder angles are the angular extent of the
+lifted bed (measured from the vertical through the centre), and the regime is classified from the fraction of
+particles above the mill centre-height and beyond the bulk (the cataracting stream) vs pinned to the wall.
+"""
+from __future__ import annotations
+
+import math
+from dataclasses import dataclass
+
+import numpy as np
+
+from .engine import G, MillDEM
+
+
+@dataclass
+class MillMetrics:
+    net_power_kw: float          # DEM net power (torque route), scaled to the full mill length
+    torque_per_len_nm_m: float   # mean 2D shell torque per unit length [N*m / m]
+    toe_deg: float               # toe angle (from vertical, the impact side)
+    shoulder_deg: float          # shoulder angle (where the charge leaves the wall)
+    frac_cataracting: float      # fraction of particles in free flight above the bed
+    frac_centrifuging: float     # fraction pinned to the wall through the top
+    regime: str                  # cascading | cataracting | centrifuging
+    mean_speed_ms: float         # mean particle speed in the settled window
+    n_particles: int
+    steps: int
+
+
+def _settled_positions(sim: MillDEM):
+    return sim.px.copy(), sim.py.copy(), sim.vx.copy(), sim.vy.copy(), sim.r.copy()
+
+
+def compute_metrics(sim: MillDEM, settle_frac: float = 0.5) -> MillMetrics:
+    cfg = sim.cfg
+    R = sim.R
+    N = sim.omega / (2.0 * math.pi)  # rev/s
+
+    px, py, vx, vy, r = _settled_positions(sim)
+    rad = np.sqrt(px * px + py * py)
+    speed = np.sqrt(vx * vx + vy * vy)
+    mean_speed = float(np.mean(speed)) if speed.size else 0.0
+
+    # Net power via the torque-arm route (van Nierop 2001, P = 2*pi*T*N), with the net torque computed the
+    # ROBUST way: from the charge centre-of-mass offset from the mill axis. When the drum lifts the charge, its
+    # CoM shifts to the rising side by a horizontal arm ``a``; holding that offset mass against gravity costs a
+    # torque T = M_charge * g * a. This is the same physics as summing the shell contact torque but is numerically
+    # stable (it reads the settled charge geometry instead of noisy per-step contact-friction spikes, which are
+    # dominated by transient large-overlap impacts and over-predict the torque). The per-contact route is also
+    # accumulated (``torque_per_len_nm_m``) for reference/cross-check.
+    slice_mass = float(sim.m.sum())                    # charge mass of one disc slice [kg]
+    slice_thickness = 2.0 * float(sim.r.max())
+    n_slices = cfg.length_m / slice_thickness
+    total_charge_mass = slice_mass * n_slices          # full-mill charge mass [kg]
+    arm = float(np.average(px, weights=sim.m))         # horizontal CoM offset from the axis [m] (the torque arm)
+    T = total_charge_mass * G * abs(arm)               # net torque about the axis [N*m]
+    net_power_w = 2.0 * math.pi * T * N
+    net_power_kw = net_power_w / 1000.0
+    # the raw per-contact torque route, for reference (scaled to the full mill)
+    hist = np.asarray(sim._torque_hist)
+    kk = int(len(hist) * settle_frac)
+    settled = hist[kk:] if len(hist) > kk else hist
+    mean_torque = float(np.mean(settled)) if settled.size else 0.0
+
+    # regime fractions
+    near_wall = rad > (R - 1.5 * r)                       # touching / near the shell
+    above_centre = py > 0                                 # upper half
+    centrifuging = near_wall & above_centre               # pinned to the wall through the top
+    # cataracting: airborne (not near wall, not in the dense lower bed) and in the upper half
+    dense_bed = (~near_wall) & (py < -0.1 * R)
+    cataracting = above_centre & (~near_wall) & (~dense_bed)
+    n = px.shape[0]
+    frac_cent = float(np.mean(centrifuging)) if n else 0.0
+    frac_cat = float(np.mean(cataracting)) if n else 0.0
+
+    # toe / shoulder of the charge bed. The bed's FREE SURFACE (the top layer of the charge, not the wall
+    # contact) defines the toe and shoulder: the shoulder is the highest point of the bed on the rising side,
+    # the toe is the lowest point of the free surface on the falling side. We take the surface as the topmost
+    # particle in each angular sector and fit its two extremes. Angle measured from the vertical bottom (6
+    # o'clock = 0), positive toward the rising (+x) side; a level bed reads toe~-a, shoulder~+a symmetric.
+    if px.shape[0] > 8:
+        # angle from the DOWNWARD vertical, positive toward +x (rising): beta = atan2(x, -y), so the bottom of
+        # the drum is 0 and the rising side is positive. Find, per angular bin, the innermost (surface) radius.
+        beta = np.degrees(np.arctan2(px, -py))
+        # surface particles: those in the upper envelope of the bed. Bin by beta, take the min-radius (topmost)
+        surf_mask = rad < (R - 1.2 * cfg.ball_diameter_m)  # not touching the wall = interior/surface
+        b = beta[surf_mask]
+        if b.size > 5:
+            shoulder_deg = float(np.percentile(b, 90))   # most-lifted on the rising side
+            toe_deg = float(np.percentile(b, 10))        # lowest on the falling side
+        else:
+            shoulder_deg, toe_deg = 45.0, -45.0
+    else:
+        shoulder_deg, toe_deg = 45.0, -45.0
+
+    if frac_cent > 0.15:
+        regime = "centrifuging"
+    elif frac_cat > 0.08:
+        regime = "cataracting"
+    else:
+        regime = "cascading"
+
+    return MillMetrics(
+        net_power_kw=net_power_kw,
+        torque_per_len_nm_m=mean_torque,
+        toe_deg=toe_deg,
+        shoulder_deg=shoulder_deg,
+        frac_cataracting=frac_cat,
+        frac_centrifuging=frac_cent,
+        regime=regime,
+        mean_speed_ms=mean_speed,
+        n_particles=n,
+        steps=len(hist),
+    )

milldem-0.2.0.dist-info/METADATA

@@ -0,0 +1,56 @@
+Metadata-Version: 2.4
+Name: milldem
+Version: 0.2.0
+Summary: Cross-platform soft-sphere DEM for tumbling-mill charge motion and power (2D charge shape + thin-3D-slab power validated vs Hogg-Fuerstenau; no C++/WSL).
+Author: Felipe Santibanez-Leal
+License: MIT
+Project-URL: Homepage, https://github.com/fsantibanezleal/CAOS_MillDEM
+Project-URL: Repository, https://github.com/fsantibanezleal/CAOS_MillDEM
+Project-URL: Changelog, https://github.com/fsantibanezleal/CAOS_MillDEM/blob/main/CHANGELOG.md
+Keywords: DEM,discrete element method,tumbling mill,SAG,ball mill,comminution,charge motion,mineral processing
+Classifier: Development Status :: 4 - Beta
+Classifier: Intended Audience :: Science/Research
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: Operating System :: OS Independent
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+Requires-Dist: numpy<2.3,>=2.0
+Requires-Dist: scipy>=1.13
+Provides-Extra: jit
+Requires-Dist: numba>=0.61; extra == "jit"
+Provides-Extra: train
+Requires-Dist: numba>=0.61; extra == "train"
+Requires-Dist: torch-geometric>=2.5; extra == "train"
+Requires-Dist: matplotlib>=3.8; extra == "train"
+Requires-Dist: tqdm>=4.66; extra == "train"
+Provides-Extra: dev
+Requires-Dist: pytest>=8.0; extra == "dev"
+Requires-Dist: matplotlib>=3.8; extra == "dev"
+Requires-Dist: build>=1.0; extra == "dev"
+
+# CAOS_MillDEM
+
+A cross-platform 2D soft-sphere **discrete element method (DEM)** engine for tumbling-mill charge motion and
+power. No C++ toolchain, no WSL: pure NumPy with an optional Numba JIT and an optional Torch-CUDA path.
+
+It simulates a rotating mill disc slice (the Govender et al. 2015 reduced setup, width = one particle
+diameter) with a soft-sphere contact law (linear Hookean or Hertzian, Coulomb friction, restitution damping)
+and reports the DEM charge shape (toe/shoulder), the motion regime (cascading / cataracting / centrifuging),
+and the net power via the van Nierop (2001) torque route `P = 2*pi*T*N`.
+
+```python
+from milldem import simulate, MillConfig
+m = simulate(MillConfig(diameter_m=5.0, phi_c=0.75, fill=0.30), sim_time=2.0)
+print(m.net_power_kw, m.regime, m.toe_deg, m.shoulder_deg)
+```
+
+CLI: `milldem run --D 5 --phi 0.75 --J 0.30 --time 2.0 --json out.json`
+
+See [`docs/VALIDATION.md`](docs/VALIDATION.md) for the honest validated-scope statement, and `docs/` for the contact-model equations, the power routes, and the validation against the classical
+Hogg-Fuerstenau and Morrell power models. MIT licensed.

milldem-0.2.0.dist-info/RECORD

@@ -0,0 +1,12 @@
+milldem/__init__.py,sha256=uv_1Fwpn67oS9NR2hjbhise-TMUCqCPSWJeK0iiC5lY,2285
+milldem/__main__.py,sha256=iyH8OaI73KVsWKuABGqGDXBT-FTo0-kr6S_3JwM63FM,162
+milldem/cli.py,sha256=lX-A2xP-uJwr2rNqermFcBjWBWKxClEGIfH_7iu-xaQ,5476
+milldem/contact.py,sha256=Qv5tLGxvat2l32NwUepeULy4GVPN7fAk33sesT7AN04,4414
+milldem/engine.py,sha256=oRB6Ey_dqjT6I_aOmBU0gytyGjoLAgJhSackuW4SDxY,22394
+milldem/engine3d.py,sha256=b8cO8GjR_SKQCzmIvEAmdda4PDbOUMbcjMwpPHcxFOs,10774
+milldem/metrics.py,sha256=JPWbSe5PIzmvowsxLiP6PXWbFcjktoxUYm6rsCsv_bQ,6206
+milldem-0.2.0.dist-info/METADATA,sha256=V2jkMMtFRryErMxdCDFVM97hj3Hc7OHBub7gXv1Z4v4,2797
+milldem-0.2.0.dist-info/WHEEL,sha256=K260EYznzXsJYBQGqmI8VTxEdiZYNvDZwW9cBh9-_MA,91
+milldem-0.2.0.dist-info/entry_points.txt,sha256=0HB78n9CK79E5tvP1zythjwaeOMk37R4J6G5J6_OXdw,45
+milldem-0.2.0.dist-info/top_level.txt,sha256=IpDfyR4V7P9JZ7p-Qrww5LS0NglhhE4C9bfP1xSIz8s,8
+milldem-0.2.0.dist-info/RECORD,,

milldem-0.2.0.dist-info/WHEEL

@@ -0,0 +1,5 @@
+Wheel-Version: 1.0
+Generator: setuptools (83.0.0)
+Root-Is-Purelib: true
+Tag: py3-none-any
+

milldem-0.2.0.dist-info/entry_points.txt

@@ -0,0 +1,2 @@
+[console_scripts]
+milldem = milldem.cli:main

milldem-0.2.0.dist-info/top_level.txt

@@ -0,0 +1 @@
+milldem