diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 0000000000000000000000000000000000000000..546a272d573324b5b09b6a58b5799dc02f1e2b59 --- /dev/null +++ b/.gitattributes @@ -0,0 +1,5 @@ +Data/DataForThermoforming.xlsx filter=lfs diff=lfs merge=lfs -text +figures/forming_angle.png filter=lfs diff=lfs merge=lfs -text +model_checkpoint.pth filter=lfs diff=lfs merge=lfs -text +assets/model/best_model.pt filter=lfs diff=lfs merge=lfs -text +assets/model/test_data.npz filter=lfs diff=lfs merge=lfs -text diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..7fd53676bbf45a4075cd633d00aad9e31563fbbe --- /dev/null +++ b/.gitignore @@ -0,0 +1,3 @@ +__pycache__/ +*.pyc +.gradio/ diff --git a/Data/DataForThermoforming.xlsx b/Data/DataForThermoforming.xlsx new file mode 100644 index 0000000000000000000000000000000000000000..3614873db4b36a162c79bd46b06b7c1651e5de00 --- /dev/null +++ b/Data/DataForThermoforming.xlsx @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d1276d5f5f5f64a0548c8eebcfc4355b7438c5372c8d7b7faf63e3d366506d82 +size 82096 diff --git a/Dataset.py b/Dataset.py new file mode 100644 index 0000000000000000000000000000000000000000..f7dd6d3a66cfdca7b4623357876b07d7425f37cc --- /dev/null +++ b/Dataset.py @@ -0,0 +1,68 @@ +import numpy as np +import pandas as pd +from pathlib import Path + +np.random.seed(42) +epsilon = 1e-8 + +class Dataset: + def __init__(self, inverse=False): + filename = Path(__file__).resolve().parent / "Data" / "DataForThermoforming.xlsx" + self.df = pd.read_excel(filename, sheet_name='CFRP') + # remove rows by index + # self.df = self.df.drop([20, 48], axis=0) + self.df = self.df.drop([7, 78, 101, 129], axis=0) + self.materials_map = {'CF/PEEK': 0, 'CF/PA6': 1} + self.df['Materials'] = self.df['Materials'].map(self.materials_map) + + # normalize data + if inverse: + self.input_columns = ['Materials', 'Ply_Number', 'Fiber_Volume_Fractions', 'A1(abs)', 'B1(abs)', 'C1(abs)', 'Stress(Max) MPa'] + self.output_columns = ['Initial_Temp (degree celsius)', 'Punch_Velocity (mm/s)', 'Cooling_Time (s)'] + else: + self.input_columns = ['Materials', 'Ply_Number', 'Fiber_Volume_Fractions', 'Initial_Temp (degree celsius)', 'Punch_Velocity (mm/s)', 'Cooling_Time (s)'] + self.output_columns = ['A1(abs)', 'B1(abs)', 'C1(abs)', 'Stress(Max) MPa'] + + self.input_mean = self.df[self.input_columns].mean().to_numpy(dtype=np.float32) + self.input_std = self.df[self.input_columns].std().to_numpy(dtype=np.float32) + epsilon + self.output_mean = self.df[self.output_columns].mean().to_numpy(dtype=np.float32) + self.output_std = self.df[self.output_columns].std().to_numpy(dtype=np.float32) + epsilon + + + def get_input(self, normalize=False): + data = self.df[self.input_columns].to_numpy(dtype=np.float32) + if normalize: + data = self.normalize_input(data) + return data + + + def get_output(self, normalize=False): + data = self.df[self.output_columns].to_numpy(dtype=np.float32) + if normalize: + data = self.normalize_output(data) + return data + + def __str__(self): + return str(self.df.head()) + + def normalize_input(self, input_data): + return (input_data - self.input_mean) / self.input_std + + def normalize_output(self, output_data): + return (output_data - self.output_mean) / self.output_std + + def denormalize_input(self, normalized_input): + return normalized_input * self.input_std + self.input_mean + + def denormalize_output(self, normalized_output): + return normalized_output * self.output_std + self.output_mean + +if __name__ == "__main__": + dataset = Dataset() + + # Example usage + input_data = dataset.get_input(normalize=True) + output_data = dataset.get_output(normalize=True) + + print("Input shape:", input_data.shape) + print("Output shape:", output_data.shape) diff --git a/README.md b/README.md new file mode 100644 index 0000000000000000000000000000000000000000..2bd8e61fd08bc083f0c22866b028c443125b2501 --- /dev/null +++ b/README.md @@ -0,0 +1,32 @@ +--- +title: Quarter V5 Inverse Design ZeroGPU +sdk: gradio +app_file: app.py +pinned: false +--- + +# Quarter V5 Inverse Design ZeroGPU + +Local Gradio-first scaffold for a private Hugging Face Space under `ChemFM`. + +Key points: + +- uses the quarter-v5 cubic model +- keeps the `7`-curve requirement flow +- keeps `vxy` and `vyx` as `2`-input requirements +- generates `3` candidates and selects the closest one +- runs thermoforming from the selected design +- is structured for Hugging Face ZeroGPU by decorating the generation step with `@spaces.GPU` + +## Local run + +```bash +cd /project/luofeng/feiyang/MaterialGeneration/hf_space_generation_quarter_zerogpu_gradio +/home/feiyang/miniconda3/envs/ChemFMNew/bin/python app.py +``` + +## Notes for HF Space deployment + +- ZeroGPU is Gradio-only and requires the `spaces` package plus a `@spaces.GPU` wrapper on GPU work. +- This folder now bundles the quarter-v5 checkpoint, the minimal metadata/test files needed for inference, and the quarter simulation assets under `assets/`. +- Local absolute paths are optional overrides through `MG_CHECKPOINT_DIR`, `MG_DATA_DIR`, `MG_CURVE_DIR`, and `MG_QUARTER_DATA_GEN_DIR`. diff --git a/app.py b/app.py new file mode 100644 index 0000000000000000000000000000000000000000..9515c4b1f43c64833361592f5fb0e80f13829d3c --- /dev/null +++ b/app.py @@ -0,0 +1,785 @@ +from __future__ import annotations + +import json +import os +from functools import lru_cache +from typing import Any, Dict, List + +import gradio as gr +import numpy as np +import torch + +from model_inverse import inverse_design as thermoforming_inverse_design +from space_lib.cubic_curves import ( + EPS33_ROW, + LATERAL_ROW, + MODE_TO_ROW, + default_x_for_mode, + evaluate_cubic_no_intercept, + fit_cubic_no_intercept, +) +from space_lib.infer import load_model_bundle, postprocess_sample, sample +from space_lib.metadata_v5 import load_metadata_v5, normalize_condition_v5 +from space_lib.plots_v5 import plot_condition_and_simulations_v5, plot_required_curves_from_series +from space_lib.simulate import simulate_instances + +try: + import spaces # type: ignore +except ImportError: # local / non-ZeroGPU fallback + class _SpacesCompat: + @staticmethod + def GPU(*_args, **_kwargs): + def decorator(fn): + return fn + + return decorator + + spaces = _SpacesCompat() # type: ignore + + +APP_DIR = os.path.dirname(os.path.abspath(__file__)) +ASSETS_DIR = os.path.join(APP_DIR, "assets") +MODEL_ASSETS_DIR = os.path.join(ASSETS_DIR, "model") +SIM_ASSETS_DIR = os.path.join(ASSETS_DIR, "quarter_sim") +DEFAULT_CHECKPOINT_DIR = os.environ.get( + "MG_CHECKPOINT_DIR", + MODEL_ASSETS_DIR, +) +DEFAULT_DATA_DIR = os.environ.get( + "MG_DATA_DIR", + MODEL_ASSETS_DIR, +) +DEFAULT_CURVE_DIR = os.environ.get( + "MG_CURVE_DIR", + os.path.join(SIM_ASSETS_DIR, "RVE_datasets"), +) + +CHECKPOINT_DIR = DEFAULT_CHECKPOINT_DIR +DATA_DIR = DEFAULT_DATA_DIR +CURVE_DIR = DEFAULT_CURVE_DIR +NORMALIZATION_METHOD = "zscore" +ANGLE_RESOLUTION = 1.0 +DEFAULT_N_GENERATE = 3 +MAX_N_GENERATE = 10 +GPU_DURATION_SEC = int(os.environ.get("ZEROGPU_DURATION", "90")) +DEFAULT_TEST_INDEX = int(os.environ.get("MG_DEFAULT_TEST_INDEX", "512")) +MATERIAL_TYPE_NAMES = {0: "CPP", 1: "CHDPE", 2: "GPP", 3: "GHDPE"} + + +REQUIREMENTS: List[Dict[str, Any]] = [ + {"id": "11_sig11", "title": "Mode 11 Stress", "mode": "11", "response": "stress", "input_kind": "curve3"}, + {"id": "11_eps22", "title": "Mode 11 Lateral", "mode": "11", "response": "lateral", "input_kind": "ratio2", "ratio_name": "Poisson's ratio (vxy)"}, + {"id": "11_eps33", "title": "Mode 11 eps33", "mode": "11", "response": "eps33", "input_kind": "curve3"}, + {"id": "22_sig22", "title": "Mode 22 Stress", "mode": "22", "response": "stress", "input_kind": "curve3"}, + {"id": "22_eps11", "title": "Mode 22 Lateral", "mode": "22", "response": "lateral", "input_kind": "ratio2", "ratio_name": "Poisson's ratio (vyx)"}, + {"id": "22_eps33", "title": "Mode 22 eps33", "mode": "22", "response": "eps33", "input_kind": "curve3"}, + {"id": "12_sig12", "title": "Mode 12 Stress", "mode": "12", "response": "stress", "input_kind": "curve3"}, +] + + +def _curve_field_labels(mode: str, response: str) -> tuple[str, str, str]: + x_end = float(default_x_for_mode(mode)[-1]) + pct = int(round(x_end * 100)) + if response == "stress": + return "Initial stiffness", f"{pct}% strain stiffness", f"{pct}% strain stress" + if response == "lateral": + return "Initial strain ratio", f"{pct}% strain ratio", f"{pct}% strain response" + return "Initial eps33 ratio", f"{pct}% strain ratio", f"{pct}% strain eps33" + + +def _coeffs_from_requirements(initial_slope: float, end_slope: float, end_value: float, x_end: float) -> np.ndarray: + A = np.array([[2.0 * x_end, 3.0 * x_end * x_end], [x_end * x_end, x_end * x_end * x_end]], dtype=np.float32) + b = np.array([end_slope - initial_slope, end_value - initial_slope * x_end], dtype=np.float32) + quad, cubic = np.linalg.solve(A, b) + return np.asarray([cubic, quad, initial_slope], dtype=np.float32) + + +def _requirements_from_coeffs(coeffs_7x3: np.ndarray) -> dict[str, float]: + coeffs = np.asarray(coeffs_7x3, dtype=np.float32).reshape(7, 3) + out: dict[str, float] = {} + for idx, spec in enumerate(REQUIREMENTS): + mode = spec["mode"] + x_end = float(default_x_for_mode(mode)[-1]) + c3, c2, c1 = [float(v) for v in coeffs[idx]] + if spec["input_kind"] == "ratio2": + out[f"{spec['id']}_initial"] = c1 + out[f"{spec['id']}_end_ratio"] = 3.0 * c3 * x_end * x_end + 2.0 * c2 * x_end + c1 + else: + initial = c1 + end_slope = 3.0 * c3 * x_end * x_end + 2.0 * c2 * x_end + c1 + end_value = c3 * x_end**3 + c2 * x_end**2 + c1 * x_end + out[f"{spec['id']}_initial"] = initial + out[f"{spec['id']}_end_slope"] = end_slope + out[f"{spec['id']}_end_value"] = end_value + return out + + +@lru_cache(maxsize=4) +def _default_requirements(data_dir: str) -> dict[str, float]: + arr = np.load(os.path.join(data_dir, "test_data.npz"))["polynomial_coefficients"] + idx = int(DEFAULT_TEST_INDEX) % int(len(arr)) + coeffs = np.asarray(arr[idx], dtype=np.float32).reshape(7, 3) + return _requirements_from_coeffs(coeffs) + + +@lru_cache(maxsize=4) +def _get_meta(data_dir: str): + return load_metadata_v5(data_dir) + + +_MODEL_CACHE: dict[tuple[str, str, float], Any] = {} + + +def _runtime_device() -> str: + return "cuda" if torch.cuda.is_available() else "cpu" + + +def _get_model(checkpoint_dir: str, device: str, angle_resolution: float): + key = (checkpoint_dir, device, float(angle_resolution)) + if key not in _MODEL_CACHE: + _MODEL_CACHE[key] = load_model_bundle(checkpoint_dir, device=device, angle_resolution=angle_resolution) + return _MODEL_CACHE[key] + + +def _angle_categories_from_meta(meta, angle_resolution: float) -> np.ndarray: + angle_min_raw = float(meta.raw.get("angle_min", 0.0)) + angle_max_raw = float(meta.raw.get("angle_max", 90.0)) + res = float(angle_resolution) + ang_min = np.floor(angle_min_raw / res) * res + ang_max = np.ceil(angle_max_raw / res) * res + num = int((ang_max - ang_min) / res) + 1 + return np.linspace(ang_min, ang_max, num, dtype=np.float32) + + +def _balance_partner(angle: float) -> float: + a = abs(float(angle)) % 180.0 + if np.isclose(a, 0.0): + return 0.0 + if np.isclose(a, 90.0): + return 90.0 + return -float(angle) + + +def _full_angles_from_quarter(quarter_angles: list[float]) -> list[float]: + ordered_quarter = [float(a) for a in sorted(quarter_angles)] + half_angles = ordered_quarter + [_balance_partner(a) for a in reversed(ordered_quarter)] + return half_angles + list(reversed(half_angles)) + + +def _mat_type_to_matrix_fiber(mat_type: str) -> tuple[str, str]: + mt = (mat_type or "").upper().strip() + fiber = "Carbon" if mt.startswith("C") else ("Glass" if mt.startswith("G") else mt[:1]) + matrix = "HDPE" if mt.endswith("HDPE") else ("PP" if mt.endswith("PP") else mt[1:]) + return matrix, fiber + + +def _score_design(cond_coeffs: np.ndarray, sim_modes: Dict[str, Dict[str, np.ndarray]]) -> float: + cond = np.asarray(cond_coeffs, dtype=np.float32).reshape(7, 3) + losses: list[float] = [] + for mode, data in sim_modes.items(): + strain = np.asarray(data["strain"], dtype=np.float32) + stress_pred = evaluate_cubic_no_intercept(cond[MODE_TO_ROW[mode]], strain) + losses.append(float(np.mean((stress_pred - np.asarray(data["stress"], dtype=np.float32)) ** 2))) + if mode in ("11", "22") and data.get("lateral") is not None: + lateral_pred = evaluate_cubic_no_intercept(cond[int(LATERAL_ROW[mode])], strain) + losses.append(float(np.mean((lateral_pred - np.asarray(data["lateral"], dtype=np.float32)) ** 2))) + if mode in ("11", "22") and data.get("eps33") is not None: + eps33_pred = evaluate_cubic_no_intercept(cond[int(EPS33_ROW[mode])], strain) + losses.append(float(np.mean((eps33_pred - np.asarray(data["eps33"], dtype=np.float32)) ** 2))) + return float(np.mean(losses)) if losses else float("inf") + + +def _build_required_curves_and_condition(values: List[float]) -> tuple[dict[str, np.ndarray], np.ndarray]: + coeff_rows = [] + curves: dict[str, np.ndarray] = {} + cursor = 0 + for idx, spec in enumerate(REQUIREMENTS): + mode = spec["mode"] + x = default_x_for_mode(mode) + x_end = float(x[-1]) + if spec["input_kind"] == "ratio2": + initial = float(values[cursor]) + end_ratio = float(values[cursor + 1]) + cursor += 2 + quad = (end_ratio - initial) / (2.0 * x_end) if x_end > 0 else 0.0 + y = initial * x + quad * x * x + else: + initial = float(values[cursor]) + end_slope = float(values[cursor + 1]) + end_value = float(values[cursor + 2]) + cursor += 3 + coeffs = _coeffs_from_requirements(initial, end_slope, end_value, x_end) + y = evaluate_cubic_no_intercept(coeffs, x) + fitted = fit_cubic_no_intercept(x, y, degree=3) + if fitted is None: + raise RuntimeError(f"Failed to fit cubic coefficients for requirement index {idx}") + coeff_rows.append(fitted) + + req_id = spec["id"] + if req_id == "11_sig11": + curves["eps11"] = x + curves["sig11_mpa"] = y + elif req_id == "11_eps22": + curves["eps22_from_eps11"] = y + elif req_id == "11_eps33": + curves["eps33_from_eps11"] = y + elif req_id == "22_sig22": + curves["eps22"] = x + curves["sig22_mpa"] = y + elif req_id == "22_eps11": + curves["eps11_from_eps22"] = y + elif req_id == "22_eps33": + curves["eps33_from_eps22"] = y + elif req_id == "12_sig12": + curves["eps12"] = x + curves["sig12_mpa"] = y + return curves, np.stack(coeff_rows, axis=0).astype(np.float32) + + +def _load_condition_defaults_from_test(idx: int) -> List[float]: + arr = np.load(os.path.join(DATA_DIR, "test_data.npz"))["polynomial_coefficients"] + coeffs = np.asarray(arr[int(idx) % len(arr)], dtype=np.float32).reshape(7, 3) + reqs = _requirements_from_coeffs(coeffs) + values: List[float] = [] + for spec in REQUIREMENTS: + req_id = spec["id"] + if spec["input_kind"] == "ratio2": + values.extend([float(reqs[f"{req_id}_initial"]), float(reqs[f"{req_id}_end_ratio"])]) + else: + values.extend( + [ + float(reqs[f"{req_id}_initial"]), + float(reqs[f"{req_id}_end_slope"]), + float(reqs[f"{req_id}_end_value"]), + ] + ) + return values + + +def _load_exact_test_coeffs(idx: int) -> np.ndarray: + arr = np.load(os.path.join(DATA_DIR, "test_data.npz"))["polynomial_coefficients"] + coeffs = np.asarray(arr[int(idx) % len(arr)], dtype=np.float32).reshape(7, 3) + return coeffs + + +def _load_exact_test_payload(idx: int) -> str: + data = np.load(os.path.join(DATA_DIR, "test_data.npz")) + idx = int(idx) % int(len(data["polynomial_coefficients"])) + coeffs = np.asarray(data["polynomial_coefficients"][idx], dtype=np.float32).reshape(7, 3) + mat_id = int(data["material_type"][idx]) + vf = float(data["volume_fraction"][idx]) + seq_len = int(data["stacking_sequence_lengths"][idx]) + quarter_angles = [float(a) for a in data["stacking_sequence"][idx][:seq_len]] + return json.dumps( + { + "coeffs": coeffs.tolist(), + "ground_truth": { + "test_index": idx, + "mat_type": MATERIAL_TYPE_NAMES.get(mat_id, str(mat_id)), + "vf": vf, + "quarter_angles": quarter_angles, + "full_angles": _full_angles_from_quarter(quarter_angles), + }, + } + ) + + +def _curves_from_coeffs(cond_coeffs: np.ndarray) -> dict[str, np.ndarray]: + coeffs = np.asarray(cond_coeffs, dtype=np.float32).reshape(7, 3) + curves: dict[str, np.ndarray] = {} + mapping = [ + ("11_sig11", "11"), + ("11_eps22", "11"), + ("11_eps33", "11"), + ("22_sig22", "22"), + ("22_eps11", "22"), + ("22_eps33", "22"), + ("12_sig12", "12"), + ] + for idx, (req_id, mode) in enumerate(mapping): + x = default_x_for_mode(mode) + y = evaluate_cubic_no_intercept(coeffs[idx], x) + if req_id == "11_sig11": + curves["eps11"] = x + curves["sig11_mpa"] = y + elif req_id == "11_eps22": + curves["eps22_from_eps11"] = y + elif req_id == "11_eps33": + curves["eps33_from_eps11"] = y + elif req_id == "22_sig22": + curves["eps22"] = x + curves["sig22_mpa"] = y + elif req_id == "22_eps11": + curves["eps11_from_eps22"] = y + elif req_id == "22_eps33": + curves["eps33_from_eps22"] = y + elif req_id == "12_sig12": + curves["eps12"] = x + curves["sig12_mpa"] = y + return curves + + +def _serialize_designs(designs: list[Dict[str, Any]]) -> str: + return json.dumps(designs) + + +def _deserialize_designs(payload: str) -> list[Dict[str, Any]]: + if not payload: + return [] + return json.loads(payload) + + +def _format_design_choice(design: Dict[str, Any]) -> str: + return ( + f"Gen {design['design_id']} | score={design['score']:.4g} | " + f"{design['mat_type']} | vf={design['vf']:.4f} | q={design['quarter_angles']}" + ) + + +def _format_ground_truth_summary(gt: Dict[str, Any]) -> str: + return ( + f"Gen GT: {gt['mat_type']}, vf={float(gt['vf']):.4f}, " + f"q={gt['quarter_angles']}, score=ground truth" + ) + + +def _design_markdown(design: Dict[str, Any]) -> str: + quarter = ", ".join(f"{a:.1f}" for a in design["quarter_angles"]) + full = ", ".join(f"{a:.1f}" for a in design["full_angles"]) + return ( + f"Selected design: Gen {design['design_id']}\n\n" + f"Material: {design['mat_type']} ({design['matrix']} matrix, {design['fiber']} fiber)\n\n" + f"VF: {design['vf']:.4f}\n\n" + f"Quarter angles: {quarter}\n\n" + f"Full stack used by simulation: {full}\n\n" + f"Similarity score: {design['score']:.6g}" + ) + + +@spaces.GPU(duration=GPU_DURATION_SEC) +def _run_generation_model(cond_coeffs: np.ndarray, n_generate: int) -> list[dict[str, Any]]: + meta = _get_meta(DATA_DIR) + device = _runtime_device() + bundle = _get_model(CHECKPOINT_DIR, device=device, angle_resolution=ANGLE_RESOLUTION) + cond_norm = normalize_condition_v5(cond_coeffs, meta, NORMALIZATION_METHOD) + n_generate = int(max(1, min(int(n_generate), MAX_N_GENERATE))) + cond_t = torch.tensor(cond_norm, dtype=torch.float32, device=device).view(1, -1).repeat(n_generate, 1) + angle_categories = _angle_categories_from_meta(meta, ANGLE_RESOLUTION) if bundle.use_discrete_angles else None + out = sample( + model=bundle.model, + disc_diff_mat=bundle.disc_diff_mat, + disc_diff_vf_category=bundle.disc_diff_vf_category, + disc_diff_layer=bundle.disc_diff_layer, + disc_diff_angle=bundle.disc_diff_angle, + cont_diff=bundle.cont_diff, + cond=cond_t, + mask_ids=bundle.mask_ids, + device=device, + remask_prob=0.1, + use_discrete_angles=bundle.use_discrete_angles, + ) + + generated: list[dict[str, Any]] = [] + for i in range(n_generate): + sample_i = { + "material_t": out["material_t"][i : i + 1], + "vf_category_t": out["vf_category_t"][i : i + 1], + "layer_t": out["layer_t"][i : i + 1], + "angle_t": out["angle_t"][i : i + 1], + } + mat_type, vf, quarter_angles = postprocess_sample( + sample_i, + use_discrete_angles=bundle.use_discrete_angles, + angle_categories_deg=angle_categories, + ) + generated.append( + { + "design_id": i + 1, + "mat_type": mat_type, + "vf": float(vf), + "quarter_angles": [float(a) for a in quarter_angles], + } + ) + return generated + + +def ui_generate_required_curves(*values: float): + curves, _ = _build_required_curves_and_condition(list(values)) + return plot_required_curves_from_series(curves) + + +def ui_clear_exact_test_coeffs(): + return "" + + +def ui_set_buttons(preview: bool, load: bool, design: bool, thermo: bool): + return ( + gr.update(interactive=preview), + gr.update(interactive=load), + gr.update(interactive=design), + gr.update(interactive=thermo), + ) + + +def ui_disable_all_buttons(): + return ui_set_buttons(False, False, False, False) + + +def ui_input_mode_changed(mode: str): + manual = mode == "Define by Input Values" + status = "" + if manual: + status = "Manual requirement mode is active." + else: + status = "Load-from-test mode is active." + return ( + gr.update(visible=manual), + gr.update(visible=not manual), + "", + status, + gr.update(interactive=manual), + gr.update(interactive=not manual), + gr.update(interactive=False), + gr.update(interactive=False), + ) + + +def ui_load_test_condition(idx: int): + vals = _load_condition_defaults_from_test(int(idx)) + coeffs = _load_exact_test_coeffs(int(idx)) + curves = _curves_from_coeffs(coeffs) + payload = _load_exact_test_payload(int(idx)) + return (*vals, f"Loaded v5 test condition `{int(idx)}`.", plot_required_curves_from_series(curves), payload) + + +def ui_after_requirement_ready(mode: str): + manual = mode == "Define by Input Values" + return ui_set_buttons(manual, not manual, True, False) + + +def ui_inverse_design(n_generate: float, *values_and_state: float): + if len(values_and_state) < 2: + raise RuntimeError("Missing UI inputs/state.") + exact_payload = values_and_state[-1] + values = list(values_and_state[:-1]) + + gt_summary = "" + if exact_payload: + payload = json.loads(exact_payload) + cond_coeffs = np.asarray(payload["coeffs"], dtype=np.float32).reshape(7, 3) + curves = _curves_from_coeffs(cond_coeffs) + gt = payload.get("ground_truth", {}) + if gt: + gt_summary = _format_ground_truth_summary(gt) + else: + curves, cond_coeffs = _build_required_curves_and_condition(values) + req_plot = plot_required_curves_from_series(curves) + n_generate_int = int(max(1, min(int(n_generate), MAX_N_GENERATE))) + generated = _run_generation_model(cond_coeffs, n_generate_int) + + simulations_by_design: Dict[int, Dict[str, Dict[str, np.ndarray]]] = {} + ranked: list[Dict[str, Any]] = [] + summaries: list[str] = [] + logs: list[str] = [] + for design in generated: + mat_type = design["mat_type"] + vf = float(design["vf"]) + quarter_angles = [float(a) for a in design["quarter_angles"]] + try: + sim = simulate_instances( + curve_dir=CURVE_DIR, + mat_type=mat_type, + vf=vf, + quarter_angles=quarter_angles, + instances=[int(design["design_id"])], + num_output_points=20, + ) + simulations_by_design.update(sim) + score = _score_design(cond_coeffs, sim.get(int(design["design_id"]), {})) + matrix, fiber = _mat_type_to_matrix_fiber(mat_type) + ranked.append( + { + **design, + "score": float(score), + "matrix": matrix, + "fiber": fiber, + "full_angles": _full_angles_from_quarter(quarter_angles), + } + ) + summaries.append( + f"Gen {design['design_id']}: {mat_type}, vf={vf:.4f}, q={quarter_angles}, score={score:.6g}" + ) + logs.append(f"Simulation complete for generated design {design['design_id']}.") + except Exception as exc: + logs.append(f"Simulation failed for generated design {design['design_id']}: {type(exc).__name__}: {exc}") + + ranked = sorted(ranked, key=lambda d: d["score"]) + fig = plot_condition_and_simulations_v5(cond_coeffs, simulations_by_design) + if ranked: + selected = ranked[0] + choices = [_format_design_choice(d) for d in ranked] + payload = _serialize_designs(ranked) + return ( + req_plot, + fig, + ((gt_summary + "\n") if gt_summary else "") + "\n".join(summaries), + "\n".join(logs) if logs else "Done.", + gr.update(choices=choices, value=choices[0]), + _design_markdown(selected), + payload, + ) + + return ( + req_plot, + fig, + "No valid generated designs were scored.", + "\n".join(logs) if logs else "Generation failed.", + gr.update(choices=[], value=None), + "No selected design is available.", + "", + ) + + +def ui_after_design_complete(mode: str, payload: str): + manual = mode == "Define by Input Values" + thermo_ready = bool(payload) + return ui_set_buttons(manual, not manual, True, thermo_ready) + + +def ui_select_design(selected_label: str, payload: str): + designs = _deserialize_designs(payload) + if not designs: + return "No selected design is available." + for design in designs: + if _format_design_choice(design) == selected_label: + return _design_markdown(design) + return _design_markdown(designs[0]) + + +def ui_thermoforming(selected_label: str, payload: str, angle_a: float, angle_b: float, angle_c: float, max_stress: float): + designs = _deserialize_designs(payload) + if not designs: + return "No selected design is available.", "Thermoforming cannot run before inverse design." + + selected = designs[0] + for design in designs: + if _format_design_choice(design) == selected_label: + selected = design + break + + domain_issues: list[str] = [] + if selected["fiber"] != "Carbon": + domain_issues.append( + f"unsupported fiber `{selected['fiber']}`; thermoforming surrogate was trained only on carbon-fiber systems" + ) + if not (0.4 <= float(selected["vf"]) <= 0.6): + domain_issues.append( + f"volume fraction {float(selected['vf']):.4f} is outside the surrogate training range [0.4, 0.6]" + ) + n_layers = int(len(selected["full_angles"])) + if not (2 <= n_layers <= 8): + domain_issues.append( + f"ply count {n_layers} is outside the surrogate training range [2, 8]" + ) + + cf_mat = "CF/PEEK" if selected["matrix"] == "HDPE" else "CF/PA6" + best = thermoforming_inverse_design( + material=cf_mat, + ply_number=n_layers, + fiber_vf=float(selected["vf"]), + y_target=[float(angle_a), float(angle_b), float(angle_c), float(max_stress)], + n_restarts=10, + epochs=500, + ) + warning_md = "" + if domain_issues: + warning_md = "Warning: surrogate is extrapolating outside its training domain.\n\n" + "\n".join( + f"- {issue}" for issue in domain_issues + ) + "\n\n" + + result_md = ( + warning_md + + f"Thermoforming surrogate material: {cf_mat}\n\n" + f"Forming temperature (C): {best['input'][0]:.3f}\n\n" + f"Punching velocity (mm/s): {best['input'][1]:.3f}\n\n" + f"Cooling time (s): {best['input'][2]:.3f}\n\n" + f"Predicted angle A (deg): {best['output'][0]:.3f}\n\n" + f"Predicted angle B (deg): {best['output'][1]:.3f}\n\n" + f"Predicted angle C (deg): {best['output'][2]:.3f}\n\n" + f"Predicted max residual stress (MPa): {best['output'][3]:.3f}" + ) + return _design_markdown(selected), result_md + + +def build_app(): + defaults = _default_requirements(DATA_DIR) + input_components: list[gr.components.Component] = [] + + css = """ + .curve-input-row { gap: 8px !important; flex-wrap: nowrap !important; } + .curve-card { min-width: 180px !important; } + .gradio-container .gr-number input[type="number"] { + width: 96px !important; + min-width: 96px !important; + } + """ + + with gr.Blocks(css=css) as demo: + gr.Markdown("# Quarter Material Inverse Design") + gr.Markdown( + "ZeroGPU-targeted Gradio app for the quarter-v5 model. " + "Requirement curves are defined first, then batched candidates are generated, " + "the closest design is selected, and thermoforming is run from that selected design." + ) + + gr.Markdown("## 1. Define Material Requirements") + input_mode = gr.Radio( + choices=["Define by Input Values", "Load from Test Data"], + value="Define by Input Values", + label="Requirement source", + ) + + with gr.Group(visible=True) as manual_panel: + gr.Markdown("### Manual Requirement Input") + with gr.Row(elem_classes=["curve-input-row"]): + for spec in REQUIREMENTS: + req_id = spec["id"] + with gr.Column(elem_classes=["curve-card"]): + gr.Markdown(f"**{spec['title']}**") + if spec["input_kind"] == "ratio2": + pct = int(round(float(default_x_for_mode(spec["mode"])[-1]) * 100)) + ratio_name = str(spec["ratio_name"]) + input_components.append( + gr.Number(value=float(defaults[f"{req_id}_initial"]), label=f"Initial {ratio_name}", precision=6) + ) + input_components.append( + gr.Number(value=float(defaults[f"{req_id}_end_ratio"]), label=f"{pct}% strain {ratio_name}", precision=6) + ) + else: + l1, l2, l3 = _curve_field_labels(spec["mode"], spec["response"]) + input_components.append(gr.Number(value=float(defaults[f"{req_id}_initial"]), label=l1, precision=6)) + input_components.append(gr.Number(value=float(defaults[f"{req_id}_end_slope"]), label=l2, precision=6)) + input_components.append(gr.Number(value=float(defaults[f"{req_id}_end_value"]), label=l3, precision=6)) + preview_btn = gr.Button("Generate Required Stress-Strain Curves") + + with gr.Group(visible=False) as test_panel: + gr.Markdown("### Load Requirement Curves from Saved Test Data") + with gr.Row(): + load_test_idx = gr.Number(value=DEFAULT_TEST_INDEX, precision=0, label="Load v5 test condition index") + load_btn = gr.Button("Load Test Condition") + + n_generate = gr.Slider( + minimum=1, + maximum=MAX_N_GENERATE, + step=1, + value=DEFAULT_N_GENERATE, + label="Number of generated candidates", + ) + design_btn = gr.Button("Generate Parameter Sets") + + load_status = gr.Markdown("") + req_plot = gr.Plot(label="Required Stress-Strain Curves") + exact_test_coeffs = gr.State("") + + gr.Markdown("## 2. Material Inverse Design") + design_plot = gr.Plot(label="Conditioned vs Generated Curves") + design_summary = gr.Textbox(label="Generated Designs", lines=6) + run_log = gr.Textbox(label="Run Log", lines=8, interactive=False) + + gr.Markdown("## 3. Choose the Closest Generated Design") + design_choice = gr.Radio(choices=[], label="Generated designs") + selected_design_md = gr.Markdown("No selected design is available.") + design_payload = gr.State("") + + gr.Markdown("## 4. Thermoforming Requirements") + with gr.Row(): + thermo_image = gr.Image( + value=os.path.join(APP_DIR, "figures", "forming_angle.png"), + label="Thermoforming geometry", + interactive=False, + show_download_button=False, + show_share_button=False, + ) + angle_a = gr.Number(value=0.0, label="Maximum warpage angle A (degree)", precision=3) + angle_b = gr.Number(value=0.0, label="Maximum warpage angle B (degree)", precision=3) + angle_c = gr.Number(value=0.0, label="Maximum warpage angle C (degree)", precision=3) + max_stress = gr.Number(value=0.0, label="Maximum residual stress (MPa)", precision=3) + thermo_btn = gr.Button("Thermoforming Process Design") + thermo_selected_md = gr.Markdown("No selected design is available.") + thermo_result_md = gr.Markdown("Thermoforming has not run yet.") + + input_mode.change( + fn=ui_input_mode_changed, + inputs=[input_mode], + outputs=[manual_panel, test_panel, exact_test_coeffs, load_status, preview_btn, load_btn, design_btn, thermo_btn], + show_progress=False, + ) + load_btn.click(fn=ui_disable_all_buttons, outputs=[preview_btn, load_btn, design_btn, thermo_btn], show_progress=False).then( + fn=ui_load_test_condition, + inputs=[load_test_idx], + outputs=input_components + [load_status, req_plot, exact_test_coeffs], + show_progress=False, + ).then( + fn=ui_after_requirement_ready, + inputs=[input_mode], + outputs=[preview_btn, load_btn, design_btn, thermo_btn], + show_progress=False, + ) + preview_btn.click( + fn=ui_disable_all_buttons, + outputs=[preview_btn, load_btn, design_btn, thermo_btn], + show_progress=False, + ).then( + fn=ui_generate_required_curves, + inputs=input_components, + outputs=[req_plot], + ).then( + fn=ui_clear_exact_test_coeffs, + outputs=[exact_test_coeffs], + show_progress=False, + ).then( + fn=ui_after_requirement_ready, + inputs=[input_mode], + outputs=[preview_btn, load_btn, design_btn, thermo_btn], + show_progress=False, + ) + design_btn.click( + fn=ui_disable_all_buttons, + outputs=[preview_btn, load_btn, design_btn, thermo_btn], + show_progress=False, + ).then( + fn=ui_inverse_design, + inputs=[n_generate] + input_components + [exact_test_coeffs], + outputs=[req_plot, design_plot, design_summary, run_log, design_choice, selected_design_md, design_payload], + ).then( + fn=ui_after_design_complete, + inputs=[input_mode, design_payload], + outputs=[preview_btn, load_btn, design_btn, thermo_btn], + show_progress=False, + ) + design_choice.change( + fn=ui_select_design, + inputs=[design_choice, design_payload], + outputs=[selected_design_md], + show_progress=False, + ) + thermo_btn.click( + fn=ui_disable_all_buttons, + outputs=[preview_btn, load_btn, design_btn, thermo_btn], + show_progress=False, + ).then( + fn=ui_thermoforming, + inputs=[design_choice, design_payload, angle_a, angle_b, angle_c, max_stress], + outputs=[thermo_selected_md, thermo_result_md], + ).then( + fn=ui_after_design_complete, + inputs=[input_mode, design_payload], + outputs=[preview_btn, load_btn, design_btn, thermo_btn], + show_progress=False, + ) + + return demo + + +if __name__ == "__main__": + build_app().launch(server_name="0.0.0.0", server_port=int(os.environ.get("PORT", "7860"))) diff --git a/assets/model/best_model.pt b/assets/model/best_model.pt new file mode 100644 index 0000000000000000000000000000000000000000..76070ae5eb7e91ffcda497cabf981aadd66ee956 --- /dev/null +++ b/assets/model/best_model.pt @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14c90b431fa5e47f57c6c8415ccd58c0ec037c6f07d7c9a0a9824f228000ec52 +size 108669286 diff --git a/assets/model/metadata.json b/assets/model/metadata.json new file mode 100644 index 0000000000000000000000000000000000000000..28dac714e4e9540c531cc542dea67139de82abd8 --- /dev/null +++ b/assets/model/metadata.json @@ -0,0 +1 @@ +{"coefficient_min": [-1336542.5759384537, -370989.7238115664, 947.5529106715172, -816.1991913874676, -208.04604832297184, -6.440726626026699, 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sha256:418e2372b5a6e47fb984b5bc0b616210c83133770d8f4a7bd465e848abfc44bf +size 17039372 diff --git a/assets/model/training_config.json b/assets/model/training_config.json new file mode 100644 index 0000000000000000000000000000000000000000..adc7177b56aaaea878e74eade3c4d28782623b9d --- /dev/null +++ b/assets/model/training_config.json @@ -0,0 +1,44 @@ +{ + "data_dir": "/project/luofeng/feiyang/MaterialGeneration/hybrid_diffusion_material_generation_quarter_version_5_cubic/processed_data/", + "output_dir": "/project/luofeng/feiyang/MaterialGeneration/hybrid_diffusion_material_generation_quarter_version_5_cubic/checkpoints/config_1_quarter_v5_cubic/", + "experiment_dir": "/project/luofeng/feiyang/MaterialGeneration/hybrid_diffusion_material_generation_quarter_version_5_cubic/checkpoints/config_1_quarter_v5_cubic/exp_20260430_134155", + "timestamp": "20260430_134155", + "batch_size": 32, + "num_epochs": 100, + "learning_rate": 0.0001, + "T": 100, + "n_max_layer": 5, + "beta_start": 0.0001, + "beta_end": 0.02, + "lambda_angle": 1.0, + "lambda_material": 1.0, + "lambda_vf_category": 1.0, + "lambda_layer": 1.0, + "save_every": 5, + "normalization_method": "zscore", + "random_seed": 533, + "device": "cuda:0", + "gen_eval_n_samples": 100, + "gen_eval_every": 5, + "use_discrete_angles": false, + "save_visualizations": true, + "warmup_ratio": 0.01, + "log_every_n_steps": 100, + "angle_resolution": 1.0, + "model_config": { + "n_conditions": 21, + "n_materials": 4, + "n_vf_categories": 5, + "n_max_layer": 5, + "d_model": 256, + "n_heads": 4, + "n_layers": 6, + "dropout": 0.0 + }, + "mask_ids": { + "material": 4, + "vf_category": 5, + "layer": 2 + }, + "n_relationships": 7 +} \ No newline at end of file diff --git a/assets/quarter_sim/RVE_datasets/CHDPE_0.1000_11.txt b/assets/quarter_sim/RVE_datasets/CHDPE_0.1000_11.txt new file mode 100644 index 0000000000000000000000000000000000000000..cfbd4d2f18a9baf3976e97705b6da4c727131859 --- /dev/null +++ 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b/assets/quarter_sim/RVE_datasets/GPP_0.5000_22c.txt new file mode 100644 index 0000000000000000000000000000000000000000..7accfb9c19e7a4504f528cdb306f9e00ef3f0468 --- /dev/null +++ b/assets/quarter_sim/RVE_datasets/GPP_0.5000_22c.txt @@ -0,0 +1,40 @@ +Strain_22 Stress_22 Strain_11 Strain_33 +0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +-5.000000e-03 -1.740579e+01 1.564199e-04 3.501284e-03 +-1.000000e-02 -3.448054e+01 3.109837e-04 7.058760e-03 +-1.500000e-02 -4.556057e+01 4.205825e-04 1.105236e-02 +-2.000000e-02 -5.198716e+01 4.901574e-04 1.549066e-02 +-2.500000e-02 -5.559272e+01 5.327984e-04 2.026207e-02 +-3.000000e-02 -5.765815e+01 5.599794e-04 2.524267e-02 +-3.500000e-02 -5.883691e+01 5.774830e-04 3.037466e-02 +-4.000000e-02 -5.953007e+01 5.889552e-04 3.562307e-02 +-4.500000e-02 -5.999754e+01 5.969026e-04 4.096409e-02 +-5.000000e-02 -6.042077e+01 6.031855e-04 4.637991e-02 +-5.500000e-02 -6.092970e+01 6.092035e-04 5.185712e-02 +-6.000000e-02 -6.161500e+01 6.159782e-04 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1.644804e-01 +-1.550000e-01 -1.277909e+02 1.126988e-03 1.709474e-01 +-1.600000e-01 -1.337500e+02 1.168511e-03 1.774850e-01 +-1.650000e-01 -1.400316e+02 1.211766e-03 1.840852e-01 +-1.700000e-01 -1.466587e+02 1.256700e-03 1.907500e-01 +-1.750000e-01 -1.536978e+02 1.303817e-03 1.974784e-01 +-1.800000e-01 -1.609801e+02 1.351970e-03 2.042808e-01 +-1.850000e-01 -1.693421e+02 1.406355e-03 2.111223e-01 +volume fraction= 0.500000 diff --git a/assets/quarter_sim/generate_data_mp_version_2.py b/assets/quarter_sim/generate_data_mp_version_2.py new file mode 100644 index 0000000000000000000000000000000000000000..ef621910dc78e12d0dce36bc9deca1db590cab09 --- /dev/null +++ b/assets/quarter_sim/generate_data_mp_version_2.py @@ -0,0 +1,1368 @@ +#!/usr/bin/env python3 +""" +Multiprocessing data generation script for laminate simulations. +Loads configuration from YAML file and generates data using multiprocessing. +""" + +import yaml +import numpy as np +from pathlib import Path +from itertools import product, combinations_with_replacement, combinations +from math import comb, ceil, factorial +from collections import Counter +import multiprocessing as mp +from functools import partial +import sys +from tqdm import tqdm +from datetime import datetime +import shutil +import json +import matplotlib.pyplot as plt +# Import from lam.py (don't modify original) +#lam_path = Path(__file__).parent +lam_path = Path(__file__).parent +sys.path.insert(0, str(lam_path)) + + +# Import lam module (version from config, default "lam.py") +import importlib.util +spec = importlib.util.spec_from_file_location("lam", lam_path / "lam2.py") +lam = importlib.util.module_from_spec(spec) +spec.loader.exec_module(lam) + +# Import needed functions and classes +read_dataset_metadata = lam.read_dataset_metadata +load_ud_material_from_files = lam.load_ud_material_from_files +build_full_symmetric_stack = lam.build_full_symmetric_stack +stack_label_from_upper = lam.stack_label_from_upper +Ply = lam.Ply +Laminate = lam.Laminate +T_eps = lam.T_eps +T_sigma = lam.T_sigma +T = lam.T +orthotropic_C_prime = lam.orthotropic_C_prime +COND_MAX = lam.COND_MAX + + +def parse_discrete_value(value): + """ + Parse discrete value from YAML. + Can be: + - A list: [1, 2, 3] + - A dict with start, end, interval: {start: 0, end: 90, interval: 10} + """ + if isinstance(value, list): + return value + elif isinstance(value, dict): + if 'start' in value and 'end' in value and 'interval' in value: + start = float(value['start']) + end = float(value['end']) + interval = float(value['interval']) + # Generate list from start to end (inclusive) with given interval + result = [] + current = start + while current <= end + 1e-9: # Add small epsilon for floating point + result.append(current) + current += interval + return result + else: + raise ValueError(f"Discrete dict must have 'start', 'end', and 'interval' keys") + else: + raise ValueError(f"Discrete value must be a list or dict, got {type(value)}") + + +def parse_continuous_value(value): + """ + Parse continuous value from YAML. + Must be a dict with 'num_samples', 'min', 'max'. + """ + if isinstance(value, dict): + if 'num_samples' in value and 'min' in value and 'max' in value: + num_samples = int(value['num_samples']) + min_val = float(value['min']) + max_val = float(value['max']) + return { + 'num_samples': num_samples, + 'min': min_val, + 'max': max_val + } + else: + raise ValueError(f"Continuous value must have 'num_samples', 'min', and 'max' keys") + else: + raise ValueError(f"Continuous value must be a dict, got {type(value)}") + +def make_sample(material_type, vol_fraction, quarter_angles): + """ + Build one canonical sample dictionary for the balanced-symmetric quarter-angle workflow. + + Parameters + ---------- + material_type : str + vol_fraction : str | float + quarter_angles : sequence of numbers + Positive-angle quarter block. Order does not matter. + + Returns + ------- + dict + Sample dictionary with the new schema: + - material_type + - vol_fraction + - quarter_layer_count + - quarter_angles + - half_layer_count + - half_angles + - center_angle + - full_layer_count + - full_angles + - unique_angle_count + - unique_angle_family + """ + ordered_quarter_angles = tuple(sorted(float(a) for a in quarter_angles)) + half_angles = tuple(build_half_from_quarter_angles(ordered_quarter_angles)) + full_angles = tuple(build_full_from_quarter_angles(ordered_quarter_angles)) + unique_angle_family = tuple(sorted({abs(float(a)) for a in ordered_quarter_angles})) + + return { + 'material_type': material_type, + 'vol_fraction': vol_fraction, + 'quarter_layer_count': len(ordered_quarter_angles), + 'quarter_angles': list(ordered_quarter_angles), + 'half_layer_count': len(half_angles), + 'half_angles': list(half_angles), + 'center_angle': None, + 'full_layer_count': len(full_angles), + 'full_angles': list(full_angles), + 'unique_angle_count': len(unique_angle_family), + 'unique_angle_family': unique_angle_family, + } + +def parse_unique_k_proportions(config, max_unique_k): + """ + Parse proportion weights for active feasible family sizes only. + + Important behavior: + - Keys 1..max_unique_k are required. + - Keys > max_unique_k are allowed and ignored. + - Values are non-negative weights (not required to sum to 1). + """ + proportion_cfg = config.get('unique_angle_k_proportions') + + if not isinstance(proportion_cfg, dict) or not proportion_cfg: + raise ValueError( + "Config must define 'unique_angle_k_proportions' " + "as a non-empty dictionary." + ) + + for key in proportion_cfg.keys(): + try: + key_int = int(key) + except (TypeError, ValueError): + raise ValueError( + f"Invalid family key '{key}' in " + "'unique_angle_k_proportions'. " + "Keys must be integers like 1, 2, 3, ..." + ) + if key_int < 1: + raise ValueError( + f"Invalid family key '{key}'. Family sizes must be >= 1." + ) + + proportions = {} + for k in range(1, max_unique_k + 1): + raw_value = proportion_cfg.get(k, proportion_cfg.get(str(k))) + if raw_value is None: + raise ValueError( + f"Missing proportion for active family size k={k} " + f"in 'unique_angle_k_proportions'." + ) + value = float(raw_value) + if value < 0.0: + raise ValueError( + f"Proportion weight for k={k} must be >= 0, got {value}." + ) + proportions[k] = value + + if sum(proportions.values()) <= 0.0: + raise ValueError( + "At least one active k in 'unique_angle_k_proportions' must have a positive value." + ) + + return proportions +def same_angle(a, b, tol=1e-9): + return abs(float(a) - float(b)) < tol + + +def is_self_balanced_angle(angle, tol=1e-9): + """ + Angles that are self-balanced under sign reversal for this workflow. + """ + a = abs(float(angle)) % 180.0 + return abs(a - 0.0) < tol or abs(a - 90.0) < tol + + +def balance_partner(angle): + """ + Canonical balance partner for the quarter-angle workflow. + Off-axis angles map to their sign-reversed partner. + Self-balanced angles (0 and 90) map to themselves. + """ + a = float(angle) + if is_self_balanced_angle(a): + a_mod = abs(a) % 180.0 + if same_angle(a_mod, 0.0): + return 0.0 + if same_angle(a_mod, 90.0): + return 90.0 + return a_mod + return -a + + +def build_half_from_quarter_angles(quarter_angles): + """ + Build the ordered half-stack from an unordered quarter-angle multiset. + """ + ordered_quarter = tuple(sorted(float(a) for a in quarter_angles)) + mirrored_quarter = tuple(balance_partner(a) for a in reversed(ordered_quarter)) + return ordered_quarter + mirrored_quarter + + +def build_full_from_quarter_angles(quarter_angles): + """ + Build the full balanced-symmetric stack from quarter angles. + """ + half_angles = build_half_from_quarter_angles(quarter_angles) + return tuple(build_full_symmetric_stack(half_angles, center_angle=None)) + + +def count_distinct_quarter_angles(quarter_angles): + """ + Number of distinct quarter-angle families in the quarter multiset. + """ + return len({float(a) for a in quarter_angles}) + + +def iter_positive_compositions(total, parts): + """ + Yield all positive compositions of `total` into `parts` strictly positive integers. + """ + if parts < 1 or total < parts: + return + + if parts == 1: + yield (total,) + return + + for cuts in combinations(range(1, total), parts - 1): + prev = 0 + comp = [] + for cut in cuts: + comp.append(cut - prev) + prev = cut + comp.append(total - prev) + yield tuple(comp) + + +def sample_positive_composition(total, parts, rng): + """ + Uniformly sample one positive composition of `total` into `parts` parts. + """ + if parts < 1 or total < parts: + raise ValueError(f"Cannot compose total={total} into parts={parts}.") + + if parts == 1: + return (total,) + + cuts = sorted(rng.choice(np.arange(1, total), size=parts - 1, replace=False).tolist()) + prev = 0 + comp = [] + for cut in cuts: + comp.append(cut - prev) + prev = cut + comp.append(total - prev) + return tuple(comp) +def generate_parameter_space(config): + """ + Generate all parameter combinations for the balanced-symmetric quarter-angle workflow. + + Workflow: + - material_types: exhaustive pool + - vol_fractions: exhaustive supplied VF cases + - candidate_angles: finite pool of positive quarter-angle candidates + - quarter_layer_counts: allowed quarter-block sizes + - total_samples: requested final sample count + - unique_angle_k_proportions: + relative weights for each unique-angle family size k in final dataset + + Returns: + - List of sample dicts + - Total number of samples + - Count breakdown by k + - Allocation report dictionary + """ + workflow = config.get('sampling_workflow', 'family_percentage_exhaustive_mat_vf') + if workflow != 'family_percentage_exhaustive_mat_vf': + raise ValueError( + "This version of generate_parameter_space only supports " + "sampling_workflow='family_percentage_exhaustive_mat_vf'." + ) + + # ------------------------------------------------------------------ + # Parse exhaustive outer-loop variables + # ------------------------------------------------------------------ + material_types = config['material_types'] + + vf_config = config.get('vol_fractions', {}) + if isinstance(vf_config, dict) and 'values' in vf_config: + vol_fractions = parse_discrete_value(vf_config['values']) + else: + vol_fractions = parse_discrete_value(vf_config) + + if not vol_fractions: + raise ValueError("vol_fractions cannot be empty.") + + # ------------------------------------------------------------------ + # Parse candidate quarter-angle pool + # ------------------------------------------------------------------ + angles_config = config.get('candidate_angles', {}) + if isinstance(angles_config, dict) and 'type' in angles_config: + if angles_config['type'] != 'discrete': + raise ValueError( + "In the balanced-symmetric quarter-angle workflow, " + "candidate_angles must define a finite angle pool." + ) + candidate_angles = parse_discrete_value(angles_config['values']) + else: + candidate_angles = parse_discrete_value(angles_config) + + if not candidate_angles: + raise ValueError("candidate_angles cannot be empty.") + + candidate_angles = sorted(float(a) for a in candidate_angles) + + if len(set(candidate_angles)) != len(candidate_angles): + raise ValueError( + "candidate_angles must contain unique values for the quarter-angle workflow." + ) + + # ------------------------------------------------------------------ + # Parse allowed quarter-block sizes + # ------------------------------------------------------------------ + raw_quarter_layer_counts = parse_discrete_value(config.get('quarter_layer_counts', [1])) + quarter_layer_counts = sorted(int(n) for n in raw_quarter_layer_counts) + + if not quarter_layer_counts: + raise ValueError("quarter_layer_counts cannot be empty.") + + if any(n < 1 for n in quarter_layer_counts): + raise ValueError("All quarter_layer_counts must be >= 1.") + + max_quarter_layers = max(quarter_layer_counts) + + # ------------------------------------------------------------------ + # Determine maximum unique-angle family size + # ------------------------------------------------------------------ + proportion_cfg = config.get('unique_angle_k_proportions', {}) + if not isinstance(proportion_cfg, dict) or not proportion_cfg: + raise ValueError( + "Config must define 'unique_angle_k_proportions' " + "as a non-empty dictionary." + ) + + try: + requested_k_values = sorted(int(k) for k in proportion_cfg.keys()) + except (TypeError, ValueError): + raise ValueError( + "'unique_angle_k_proportions' keys must be integers like 1, 2, 3, ..." + ) + + if not requested_k_values or requested_k_values[0] < 1: + raise ValueError( + "'unique_angle_k_proportions' must start from k=1." + ) + + max_unique_k_requested = max(requested_k_values) + max_unique_k_allowed = min(max_quarter_layers, len(candidate_angles)) + + active_max_unique_k = min(max_unique_k_requested, max_unique_k_allowed) + ignored_k_values = [k for k in requested_k_values if k > active_max_unique_k] + + if active_max_unique_k < 1: + raise ValueError( + "No feasible unique-angle family sizes are available. " + "Check candidate_angles and quarter_layer_counts." + ) + + proportion_by_k = parse_unique_k_proportions(config, active_max_unique_k) + + total_samples_requested = config.get('total_samples') + if total_samples_requested is None: + raise ValueError( + "Config must define 'total_samples' for workflow 'family_percentage_exhaustive_mat_vf'." + ) + total_samples_requested = int(total_samples_requested) + if total_samples_requested < 1: + raise ValueError("total_samples must be >= 1.") + + # ------------------------------------------------------------------ + # Reproducibility + # ------------------------------------------------------------------ + random_seed = config.get('random_seed') + rng = np.random.default_rng(random_seed) + + # ------------------------------------------------------------------ + # Capacity by k + # ------------------------------------------------------------------ + mat_vf_multiplier = len(material_types) * len(vol_fractions) + + capacity_by_k = {k: 0 for k in range(1, active_max_unique_k + 1)} + capacity_by_k_and_q = {k: {} for k in range(1, active_max_unique_k + 1)} + + for k in range(1, active_max_unique_k + 1): + for q in quarter_layer_counts: + if k > q: + continue + + quarter_multiset_count = comb(len(candidate_angles), k) * comb(q - 1, k - 1) + capacity_qk = mat_vf_multiplier * quarter_multiset_count + + if capacity_qk <= 0: + continue + + capacity_by_k[k] += capacity_qk + capacity_by_k_and_q[k][q] = capacity_qk + + total_capacity = sum(capacity_by_k.values()) + normalized_total = sum(proportion_by_k.values()) + normalized_proportion_by_k = { + k: (proportion_by_k[k] / normalized_total) for k in range(1, active_max_unique_k + 1) + } + + # Initial requested targets by k via largest remainder method + raw_targets = { + k: total_samples_requested * normalized_proportion_by_k[k] + for k in range(1, active_max_unique_k + 1) + } + requested_target_by_k = {k: int(raw_targets[k]) for k in raw_targets} + fractional_order = sorted( + range(1, active_max_unique_k + 1), + key=lambda k: (raw_targets[k] - requested_target_by_k[k], normalized_proportion_by_k[k], -k), + reverse=True, + ) + remainder = total_samples_requested - sum(requested_target_by_k.values()) + for k in fractional_order[:remainder]: + requested_target_by_k[k] += 1 + + # Cap by per-k capacity + allocated_by_k = { + k: min(requested_target_by_k[k], capacity_by_k[k]) + for k in range(1, active_max_unique_k + 1) + } + + # Redistribute shortfall to k with remaining capacity + shortfall = total_samples_requested - sum(allocated_by_k.values()) + while shortfall > 0: + eligible = [k for k in range(1, active_max_unique_k + 1) if allocated_by_k[k] < capacity_by_k[k]] + if not eligible: + break + + weight_sum = sum(normalized_proportion_by_k[k] for k in eligible) + if weight_sum <= 0: + per_weight = {k: 1.0 / len(eligible) for k in eligible} + else: + per_weight = {k: normalized_proportion_by_k[k] / weight_sum for k in eligible} + + raw_extra = {k: shortfall * per_weight[k] for k in eligible} + base_extra = {} + used = 0 + for k in eligible: + room = capacity_by_k[k] - allocated_by_k[k] + add = min(room, int(raw_extra[k])) + base_extra[k] = add + used += add + + for k, add in base_extra.items(): + allocated_by_k[k] += add + shortfall -= used + if shortfall <= 0: + break + + eligible_after_base = [k for k in eligible if allocated_by_k[k] < capacity_by_k[k]] + if not eligible_after_base: + break + + fractional_sorted = sorted( + eligible_after_base, + key=lambda k: (raw_extra[k] - int(raw_extra[k]), per_weight[k], -k), + reverse=True, + ) + if used == 0: + fractional_sorted = sorted( + eligible_after_base, + key=lambda k: (capacity_by_k[k] - allocated_by_k[k], per_weight[k], -k), + reverse=True, + ) + + progress = False + for k in fractional_sorted: + if shortfall <= 0: + break + if allocated_by_k[k] >= capacity_by_k[k]: + continue + allocated_by_k[k] += 1 + shortfall -= 1 + progress = True + + if not progress: + break + + # ------------------------------------------------------------------ + # Build final sample list exactly per-k allocations + # ------------------------------------------------------------------ + sample_pool_enumeration_threshold = 1_000_000 + samples = [] + count_breakdown_by_k = {k: 0 for k in range(1, active_max_unique_k + 1)} + + def generate_all_candidates_for_k(k): + for mat_type in material_types: + for vf in vol_fractions: + for quarter_layer_count in quarter_layer_counts: + if quarter_layer_count < k: + continue + + for quarter_angles in combinations_with_replacement(candidate_angles, quarter_layer_count): + if count_distinct_quarter_angles(quarter_angles) != k: + continue + + yield make_sample( + material_type=mat_type, + vol_fraction=vf, + quarter_angles=quarter_angles, + ) + + for k in range(1, active_max_unique_k + 1): + target_k = allocated_by_k[k] + if target_k <= 0: + continue + + capacity_k = capacity_by_k[k] + exhaustive_for_k = target_k >= capacity_k + + if exhaustive_for_k or capacity_k <= sample_pool_enumeration_threshold: + candidate_samples = list(generate_all_candidates_for_k(k)) + if exhaustive_for_k: + selected_samples = candidate_samples + else: + selected_idx = rng.choice(len(candidate_samples), size=target_k, replace=False) + selected_samples = [candidate_samples[i] for i in np.sort(selected_idx)] + samples.extend(selected_samples) + count_breakdown_by_k[k] += len(selected_samples) + continue + + # Large-space random unique sampling for this k + seen_keys = set() + material_indices = np.arange(len(material_types)) + vf_indices = np.arange(len(vol_fractions)) + angle_indices = np.arange(len(candidate_angles)) + + q_choices = np.array(sorted(capacity_by_k_and_q[k].keys()), dtype=int) + q_weights = np.array([capacity_by_k_and_q[k][q] for q in q_choices], dtype=float) + q_weights = q_weights / q_weights.sum() + + max_attempts = max(50_000, target_k * 300) + attempts = 0 + + while len(seen_keys) < target_k and attempts < max_attempts: + mat_idx = int(rng.choice(material_indices)) + vf_idx = int(rng.choice(vf_indices)) + quarter_layer_count = int(rng.choice(q_choices, p=q_weights)) + + family_idx_tuple = tuple(sorted(rng.choice(angle_indices, size=k, replace=False))) + family_angles = tuple(candidate_angles[i] for i in family_idx_tuple) + family_counts = sample_positive_composition(quarter_layer_count, k, rng) + + quarter_angles = [] + for angle, count in zip(family_angles, family_counts): + quarter_angles.extend([angle] * count) + + sample = make_sample( + material_type=material_types[mat_idx], + vol_fraction=vol_fractions[vf_idx], + quarter_angles=quarter_angles, + ) + + key = ( + sample['material_type'], + format_vol_fraction(sample['vol_fraction']), + tuple(sample['quarter_angles']), + ) + + if key not in seen_keys: + seen_keys.add(key) + samples.append(sample) + count_breakdown_by_k[k] += 1 + + attempts += 1 + + if count_breakdown_by_k[k] < target_k: + raise RuntimeError( + f"Could not reach allocated target for k={k}. " + f"Requested={target_k:,}, generated={count_breakdown_by_k[k]:,}, " + f"capacity={capacity_k:,}. Try lowering total_samples or adjusting proportions." + ) + + samples.sort( + key=lambda s: ( + s['material_type'], + format_vol_fraction(s['vol_fraction']), + s['unique_angle_count'], + s['quarter_layer_count'], + tuple(s['quarter_angles']), + tuple(s['full_angles']) + ) + ) + + total_samples = len(samples) + allocation_report = { + 'requested_total_samples': total_samples_requested, + 'total_capacity': total_capacity, + 'global_shortfall': max(0, total_samples_requested - total_capacity), + 'ignored_k_values': ignored_k_values, + 'active_max_unique_k': active_max_unique_k, + 'quarter_layer_counts': quarter_layer_counts, + 'normalized_proportion_by_k': normalized_proportion_by_k, + 'requested_target_by_k': requested_target_by_k, + 'capacity_by_k': capacity_by_k, + 'allocated_by_k': allocated_by_k, + 'generated_by_k': count_breakdown_by_k.copy(), + } + return samples, total_samples, count_breakdown_by_k, allocation_report + + +def format_vol_fraction(vf): + """ + Format volume fraction as a 4-decimal string for file naming. + Examples: + 0.1 -> "0.1000" + "0.1" -> "0.1000" + "0.1000" -> "0.1000" + """ + try: + return f"{float(vf):.4f}" + except (TypeError, ValueError): + return str(vf) + +def save_sample_plot(plot_data, meta, save_path): + """ + Save one 7-panel plot for a single generated sample. + + Expected plot_data structure: + plot_data = { + "11": { + "x": np.ndarray, + "stress": np.ndarray, + "lateral": np.ndarray, + "eps33": np.ndarray, + }, + "22": { + "x": np.ndarray, + "stress": np.ndarray, + "lateral": np.ndarray, + "eps33": np.ndarray, + }, + "12": { + "x": np.ndarray, + "stress": np.ndarray, + }, + } + + Expected meta structure: + meta = { + "material_type": str, + "vol_fraction": str, + "quarter_angles": list, + } + """ + save_path = Path(save_path) + save_path.parent.mkdir(parents=True, exist_ok=True) + + fig, axes = plt.subplots(3, 3, figsize=(16, 16)) + ax = axes + + # ---------------- Row 1: stress ---------------- + if "11" in plot_data: + ax[0, 0].plot(plot_data["11"]["x"], plot_data["11"]["stress"], marker="o") + ax[0, 0].set_title("Mode 11 - Stress") + ax[0, 0].set_xlabel("Strain") + ax[0, 0].set_ylabel("Stress (MPa)") + ax[0, 0].grid(True, alpha=0.3) + + if "22" in plot_data: + ax[0, 1].plot(plot_data["22"]["x"], plot_data["22"]["stress"], marker="o") + ax[0, 1].set_title("Mode 22 - Stress") + ax[0, 1].set_xlabel("Strain") + ax[0, 1].set_ylabel("Stress (MPa)") + ax[0, 1].grid(True, alpha=0.3) + + if "12" in plot_data: + ax[0, 2].plot(plot_data["12"]["x"], plot_data["12"]["stress"], marker="o") + ax[0, 2].set_title("Mode 12 - Stress") + ax[0, 2].set_xlabel("Strain") + ax[0, 2].set_ylabel("Stress (MPa)") + ax[0, 2].grid(True, alpha=0.3) + + # ---------------- Row 2: lateral ---------------- + if "11" in plot_data: + ax[1, 0].plot(plot_data["11"]["x"], plot_data["11"]["lateral"], marker="o") + ax[1, 0].set_title("Mode 11 - Lateral") + ax[1, 0].set_xlabel("Strain") + ax[1, 0].set_ylabel("Lateral Strain") + ax[1, 0].grid(True, alpha=0.3) + + if "22" in plot_data: + ax[1, 1].plot(plot_data["22"]["x"], plot_data["22"]["lateral"], marker="o") + ax[1, 1].set_title("Mode 22 - Lateral") + ax[1, 1].set_xlabel("Strain") + ax[1, 1].set_ylabel("Lateral Strain") + ax[1, 1].grid(True, alpha=0.3) + + ax[1, 2].axis("off") + + # ---------------- Row 3: eps_33 ---------------- + if "11" in plot_data: + ax[2, 0].plot(plot_data["11"]["x"], plot_data["11"]["eps33"], marker="o") + ax[2, 0].set_title("Mode 11 - eps_33") + ax[2, 0].set_xlabel("Strain") + ax[2, 0].set_ylabel("eps_33") + ax[2, 0].grid(True, alpha=0.3) + + if "22" in plot_data: + ax[2, 1].plot(plot_data["22"]["x"], plot_data["22"]["eps33"], marker="o") + ax[2, 1].set_title("Mode 22 - eps_33") + ax[2, 1].set_xlabel("Strain") + ax[2, 1].set_ylabel("eps_33") + ax[2, 1].grid(True, alpha=0.3) + + ax[2, 2].axis("off") + + material_type = meta.get("material_type", "Unknown") + vol_fraction = meta.get("vol_fraction", "Unknown") + quarter_angles = meta.get("quarter_angles", []) + + fig.suptitle( + f"Material: {material_type}, VF={vol_fraction}, Q-angles={quarter_angles}", + fontsize=12 + ) + + fig.tight_layout(rect=[0, 0, 1, 0.96]) + fig.savefig(save_path, dpi=200, bbox_inches="tight") + plt.close(fig) +def worker_function(sample, curve_dir, out_dir, config): + """ + Worker function for multiprocessing. + Generates one output file for a given parameter combination. + """ + try: + mat_type = sample['material_type'] + vf = sample['vol_fraction'] + quarter_angles = sample['quarter_angles'] + half_angles = sample['half_angles'] + center_angle = sample['center_angle'] + full_angles = sample['full_angles'] + + vf_str = format_vol_fraction(vf) + prefix = f"{mat_type}_{vf_str}" + + # Load material (this reads from files) + curve_dir_path = Path(curve_dir) + + # Temporarily modify CURVE_DIR in lam module + original_curve_dir = lam.CURVE_DIR + lam.CURVE_DIR = curve_dir_path + + try: + metadata_result = read_dataset_metadata(prefix) + + if not isinstance(metadata_result, tuple) or len(metadata_result) != 3: + lam.CURVE_DIR = original_curve_dir + return False, ( + f"read_dataset_metadata returned unexpected format for {prefix}: " + f"{type(metadata_result)}, length: " + f"{len(metadata_result) if hasattr(metadata_result, '__len__') else 'N/A'}" + ) + + vf_meta, centers_meta, n_fibers = metadata_result + mat = load_ud_material_from_files(prefix) + + except Exception as e: + lam.CURVE_DIR = original_curve_dir + import traceback + return False, ( + f"Failed to load material for {prefix}: " + f"{type(e).__name__}: {str(e)}\n{traceback.format_exc()}" + ) + finally: + lam.CURVE_DIR = original_curve_dir + + + # Use quarter angles for the file name, but keep the full stack label for metadata. + quarter_label_file = "_".join( + str(int(round(float(a)))) + for a in quarter_angles + ) + stack_label_file = quarter_label_file + + stack_label_human = stack_label_from_upper(full_angles) + + combined_blocks = {} + plot_data = {} + + save_sample_plots = config.get('save_sample_plots', False) + plot_out_dir_path = None + + if save_sample_plots: + plot_output_directory = config.get('plot_output_directory') + if plot_output_directory: + plot_out_dir_path = Path(plot_output_directory) + else: + plot_out_dir_path = Path(str(out_dir) + "_plots") + + plot_out_dir_path.mkdir(parents=True, exist_ok=True) + + # Run simulations for all three modes + mode_errors = [] + for mode in ("11", "22", "12"): + try: + result = run_simulation_with_mat(prefix, full_angles, mode, mat) + + # Verify we got the expected number of return values + if len(result) != 8: + raise ValueError(f"Expected 8 return values, got {len(result)}") + + ex, sx, ey, gxy, ezz, g23, g13, e11 = result + + except Exception as e: + # Skip this mode if it fails + import traceback + tb_str = traceback.format_exc() + error_detail = f"{type(e).__name__}: {str(e)}" + + if "not enough values to unpack" in str(e): + error_detail += f"\nTraceback:\n{tb_str}" + + mode_errors.append(f"Mode {mode}: {error_detail}") + continue + + # Process output (configurable number of points) + num_output_points = config.get('num_output_points', 10) + x_out = np.linspace(ex[0], ex[-1], num_output_points) + sx_out_MPa = np.interp(x_out, ex, sx / 1e6) + + if mode == "11": + strain_label = "eps_11" + stress_label = "sig_11" + lateral_label = "eps_22" + lateral_series = ey + e33_label = "eps_33" + e33_series = ezz + elif mode == "22": + strain_label = "eps_22" + stress_label = "sig_22" + lateral_label = "eps_11" + lateral_series = e11 + e33_label = "eps_33" + e33_series = ezz + elif mode == "12": + strain_label = "eps_12" + stress_label = "sig_12" + lateral_label = None + lateral_series = None + e33_label = None + e33_series = None + else: + raise ValueError(f"Unknown mode {mode}") + + if lateral_series is not None: + lateral_out = np.interp(x_out, ex, lateral_series) + else: + lateral_out = None + + if e33_series is not None: + e33_out = np.interp(x_out, ex, e33_series) + else: + e33_out = None + + if lateral_label is None: + header_line = f"{strain_label:<8} {stress_label:<8}" + else: + header_line = ( + f"{strain_label:<8} {stress_label:<8} " + f"{lateral_label:<8} {e33_label:<8}" + ) + + rows = [] + if lateral_label is None: + for eps_val, sig_val in zip(x_out, sx_out_MPa): + line = f"{eps_val:8.6f} {sig_val:8.3f}" + rows.append(line) + else: + for eps_val, sig_val, lat_val, e33_val in zip( + x_out, sx_out_MPa, lateral_out, e33_out + ): + line = ( + f"{eps_val:8.6f} {sig_val:8.3f} " + f"{lat_val:8.6f} {e33_val:8.6f}" + ) + rows.append(line) + + combined_blocks[mode] = (header_line, rows) + if mode in ("11", "22"): + plot_data[mode] = { + "x": np.array(x_out, copy=True), + "stress": np.array(sx_out_MPa, copy=True), + "lateral": np.array(lateral_out, copy=True), + "eps33": np.array(e33_out, copy=True), + } + elif mode == "12": + plot_data[mode] = { + "x": np.array(x_out, copy=True), + "stress": np.array(sx_out_MPa, copy=True), + } + # Write output file + out_dir_path = Path(out_dir) + out_dir_path.mkdir(parents=True, exist_ok=True) + combined_file = out_dir_path / ( + f"{mat_type}_{vf_str}_{stack_label_file}.txt" + ) + + # Only write file if at least one mode succeeded + if not combined_blocks: + error_msg = "All modes failed for this sample" + if mode_errors: + error_msg += f" - Errors: {'; '.join(mode_errors)}" + return False, error_msg + + with open(combined_file, "w") as fc: + # Write 11, then 22, then 12 in order + for m in ("11", "22", "12"): + if m in combined_blocks: + header_line, rows = combined_blocks[m] + fc.write(header_line + "\n") + for line in rows: + fc.write(line + "\n") + fc.write("\n") + + # One common metadata block at the end + fc.write(f"volume fraction= {vf_meta:.6f}\n") + fc.write(f"material type= {mat_type}\n") + fc.write("loading modes= 11, 22, 12\n") + fc.write(f"stacking sequence= {stack_label_human}\n") + fc.write(f"number of fibers= {n_fibers}\n") + fc.write(f"fiber_centers_YZ={centers_meta}\n") + + if save_sample_plots and plot_data: + plot_meta = { + "material_type": mat_type, + "vol_fraction": vf_str, + "quarter_angles": quarter_angles, + } + + plot_file = plot_out_dir_path / ( + f"{mat_type}_{vf_str}_{stack_label_file}.png" + ) + + save_sample_plot(plot_data, plot_meta, plot_file) + + return True, None + + except Exception as e: + return False, str(e) + + +def run_simulation_with_mat(prefix, full_angles, mode, mat): + """ + Wrapper to run simulation with material object. + This works around the issue that run_uniaxial_test_from_files_5d uses mat + but doesn't receive it as parameter. + """ + + import numpy as np + + tply = 0.05 + + plies = [Ply(angle_deg, tply, mat) for angle_deg in full_angles] + laminate = Laminate(plies) + + if mode == "11": + main_index = 0 + eps_max = 0.10 + elif mode == "22": + main_index = 1 + eps_max = 0.10 + elif mode == "12": + main_index = 5 + eps_max = 0.20 + else: + raise ValueError("mode must be '11', '22' or '12'") + + main_steps = np.linspace(0.0, eps_max, 1500) + + ex_hist, sx_hist = [], [] + ey_hist, gxy_hist = [], [] + ezz_hist, g23_hist, g13_hist = [], [], [] + e11_hist = [] + + ex_prev = 0.0 + ey_prev = 0.0 + gxy_prev = 0.0 + ezz_prev = 0.0 + g23_prev = 0.0 + g13_prev = 0.0 + s1_prev = 0.0 + + for i in range(1, len(main_steps)): + main_target = main_steps[i] + + if main_index == 0: + main_prev = ex_prev + elif main_index == 1: + main_prev = ey_prev + else: + main_prev = gxy_prev + + dmain = main_target - main_prev + + Ceff_prev = laminate.effective_C_from_previous_strains( + ex_prev, ey_prev, ezz_prev, g23_prev, g13_prev, gxy_prev + ) + + cond = np.linalg.cond(Ceff_prev) + if not np.isfinite(cond) or cond > COND_MAX: + raise np.linalg.LinAlgError( + f"Effective C is ill-conditioned (cond={cond:.3e}) at step {i}" + ) + + e_j = np.zeros(6) + e_j[main_index] = 1.0 + + try: + S_col = np.linalg.solve(Ceff_prev, e_j) + except np.linalg.LinAlgError as err: + raise np.linalg.LinAlgError( + f"Failed to solve for compliance column at step {i}: {err}" + ) + + Sjj = S_col[main_index] + if abs(Sjj) < 1e-20: + raise ZeroDivisionError( + f"Sjj is zero or too small at step {i} (Sjj={Sjj:.3e})." + ) + + ds1 = dmain / Sjj + de_vec = S_col * ds1 + de_vec[main_index] = dmain + + de1, de2, de3, de4, de5, de6 = de_vec + de4 = 0.0 + de5 = 0.0 + + s1 = s1_prev + ds1 + ex = ex_prev + de1 + ey = ey_prev + de2 + ezz = ezz_prev + de3 + g23 = g23_prev + de4 + g13 = g13_prev + de5 + gxy = gxy_prev + de6 + + laminate.update_fiber_angles_incremental(de1, de2, de6) + + ex_prev, ey_prev, ezz_prev = ex, ey, ezz + g23_prev, g13_prev, gxy_prev = g23, g13, gxy + s1_prev = s1 + + if main_index == 0: + main_strain = ex + elif main_index == 1: + main_strain = ey + else: + main_strain = 0.5 * gxy + + ex_hist.append(main_strain) + sx_hist.append(s1) + ey_hist.append(ey) + gxy_hist.append(gxy) + ezz_hist.append(ezz) + g23_hist.append(g23) + g13_hist.append(g13) + e11_hist.append(ex) + + # Ensure all arrays are created properly + result = ( + np.array(ex_hist), + np.array(sx_hist), + np.array(ey_hist), + np.array(gxy_hist), + np.array(ezz_hist), + np.array(g23_hist), + np.array(g13_hist), + np.array(e11_hist) + ) + + # Verify we're returning 8 values + if len(result) != 8: + raise ValueError(f"Internal error: expected 8 return values, got {len(result)}") + + return result + + +def main(): + if len(sys.argv) < 2: + print("Usage: python generate_data_mp.py ") + sys.exit(1) + + config_path = Path(sys.argv[1]) + if not config_path.exists(): + print(f"Error: Config file not found: {config_path}") + sys.exit(1) + + # Load configuration + with open(config_path, 'r') as f: + config = yaml.safe_load(f) + + # Get paths + curve_dir = Path(config.get('input_directory', 'shahriar_modified_2025_12/RVE_Datasets')) + out_dir = Path(config.get('output_directory', 'shahriar_modified_2025_12/Output_directory')) + num_processes = config.get('num_processes', mp.cpu_count()) + + # Generate parameter space + print("Generating parameter space...") + samples, total_samples, count_breakdown_by_k, allocation_report = generate_parameter_space(config) + + # New workflow summary + sampling_mode = "Proportion-Based Unique-Angle Allocation" + + vf_config = config.get('vol_fractions', {}) + angles_config = config.get('candidate_angles', {}) + proportion_cfg = config.get('unique_angle_k_proportions', {}) + quarter_layer_counts = allocation_report.get( + 'quarter_layer_counts', + config.get('quarter_layer_counts', []) + ) + + # Parse candidate angle count for display + if isinstance(angles_config, dict) and 'values' in angles_config: + display_candidate_angles = parse_discrete_value(angles_config['values']) + else: + display_candidate_angles = parse_discrete_value(angles_config) + + # Display values should come from the actual quarter-angle workflow + max_full_layers = 4 * max(quarter_layer_counts) if quarter_layer_counts else 0 + requested_k_values = sorted(int(k) for k in proportion_cfg.keys()) if proportion_cfg else [1] + max_unique_k_requested = max(requested_k_values) if requested_k_values else 1 + + # These must come from the actual generated allocation report, + # not be recomputed using obsolete full_layer_counts logic + active_max_unique_k = allocation_report['active_max_unique_k'] + ignored_k_values = allocation_report['ignored_k_values'] + + print("\n" + "="*70) + print("GENERATION SUMMARY") + print("="*70) + print(f"Sampling mode: {sampling_mode}") + print(f"Requested total samples: {allocation_report['requested_total_samples']:,}") + print(f"Total number of samples (computed before generation): {total_samples:,}") + print(f"Global feasible capacity: {allocation_report['total_capacity']:,}") + if allocation_report['global_shortfall'] > 0: + print(f"Unfillable shortfall (capacity limit): {allocation_report['global_shortfall']:,}") + print(f"Number of processes: {num_processes}") + print(f"Number of output points per curve: {config.get('num_output_points', 10)}") + print(f"Input directory: {curve_dir}") + print(f"Output directory: {out_dir}") + print(f"Maximum full layers: {max_full_layers}") + print(f"Requested maximum unique-angle family size: {max_unique_k_requested}") + print(f"Feasible maximum unique-angle family size: {active_max_unique_k}") + print(f"Candidate angle pool size: {len(display_candidate_angles)}") + if ignored_k_values: + print(f"Ignored family sizes (not feasible with current candidate angle pool): {ignored_k_values}") + print("Unique-angle proportions and allocation details:") + for k in range(1, active_max_unique_k + 1): + raw_val = proportion_cfg[str(k)] if str(k) in proportion_cfg else proportion_cfg[k] + norm_prop = allocation_report['normalized_proportion_by_k'][k] + requested_target = allocation_report['requested_target_by_k'][k] + capacity = allocation_report['capacity_by_k'][k] + allocated = allocation_report['allocated_by_k'][k] + generated = count_breakdown_by_k.get(k, 0) + print( + f" k={k}: weight={float(raw_val):.6g}, normalized={norm_prop:.2%}, " + f"requested={requested_target:,}, capacity={capacity:,}, " + f"allocated={allocated:,}, generated={generated:,}" + ) + + print("Sample count breakdown by active family size:") + for k in range(1, active_max_unique_k + 1): + print(f" k={k}: {count_breakdown_by_k.get(k, 0):,}") + + print(f"Total samples from breakdown: {sum(count_breakdown_by_k.values()):,}") + print(f"Total allocated by plan: {sum(allocation_report['allocated_by_k'].values()):,}") + print(f"Total number of samples: {total_samples:,}") + + print("="*70) + + # Ask for confirmation (skip if running in non-interactive mode) + if sys.stdin.isatty(): + response = input("\nProceed with generation? (yes/no): ").strip().lower() + if response not in ['yes', 'y']: + print("Generation cancelled.") + sys.exit(0) + else: + print("\nNon-interactive mode: proceeding with generation...") + + # Create output directory if it doesn't exist + out_dir.mkdir(parents=True, exist_ok=True) + + # Copy config file to output directory for reference + config_copy_path = out_dir / "generation_config.yaml" + shutil.copy2(config_path, config_copy_path) + print(f"Config file copied to: {config_copy_path}") + + # Record start time + start_time = datetime.now() + start_timestamp = start_time.isoformat() + + # Create worker function with fixed arguments + worker = partial(worker_function, + curve_dir=str(curve_dir), + out_dir=str(out_dir), + config=config) + + # Run multiprocessing + print(f"\nStarting generation with {num_processes} processes...\n") + + completed = 0 + failed = 0 + errors_list = [] + + with mp.Pool(processes=num_processes) as pool: + # Use tqdm for progress bar + results = pool.imap(worker, samples) + + with tqdm(total=total_samples, desc="Generating samples", unit="sample") as pbar: + for i, (success, error) in enumerate(results, 1): + if success: + completed += 1 + else: + failed += 1 + if error: + errors_list.append(f"Sample {i}: {error}") + + # Update progress bar with current stats + pbar.set_postfix({ + 'Completed': completed, + 'Failed': failed, + 'Success %': f"{100*completed/i:.1f}%" + }) + pbar.update(1) + + # Record end time + end_time = datetime.now() + end_timestamp = end_time.isoformat() + duration = end_time - start_time + duration_seconds = duration.total_seconds() + duration_hours = duration_seconds / 3600 + duration_minutes = (duration_seconds % 3600) / 60 + + # Format duration string + if duration_seconds < 60: + duration_str = f"{duration_seconds:.2f} seconds" + elif duration_seconds < 3600: + duration_str = f"{int(duration_minutes)} minutes {duration_seconds % 60:.2f} seconds" + else: + duration_str = f"{int(duration_hours)} hours {int(duration_minutes)} minutes {duration_seconds % 60:.2f} seconds" + + # Calculate statistics + success_rate = 100 * completed / total_samples if total_samples > 0 else 0 + avg_time_per_sample = duration_seconds / total_samples if total_samples > 0 else 0 + + print("\n" + "="*70) + print("GENERATION COMPLETE") + print("="*70) + print(f"Total samples: {total_samples}") + print(f"Successfully completed: {completed}") + print(f"Failed: {failed}") + print(f"Success rate: {success_rate:.2f}%") + print(f"Total duration: {duration_str}") + print(f"Average time per sample: {avg_time_per_sample:.2f} seconds") + print(f"Output directory: {out_dir}") + + if errors_list: + print(f"\nFirst {min(10, len(errors_list))} errors:") + for err in errors_list[:10]: + print(f" - {err}") + if len(errors_list) > 10: + print(f" ... and {len(errors_list) - 10} more errors") + + print("="*70) + + # Create summary file + summary = { + 'generation_info': { + 'start_time': start_timestamp, + 'end_time': end_timestamp, + 'duration_seconds': duration_seconds, + 'duration_formatted': duration_str, + 'sampling_mode': sampling_mode, + 'requested_max_unique_k': max_unique_k_requested, + 'active_max_unique_k': allocation_report['active_max_unique_k'], + 'ignored_k_values': allocation_report['ignored_k_values'], + }, + 'statistics': { + 'total_samples': total_samples, + 'successfully_completed': completed, + 'failed': failed, + 'success_rate_percent': round(success_rate, 2), + 'average_time_per_sample_seconds': round(avg_time_per_sample, 2), + }, + 'configuration': { + 'num_processes': num_processes, + 'num_output_points': config.get('num_output_points', 10), + 'input_directory': str(curve_dir), + 'output_directory': str(out_dir), + 'sampling_workflow': config.get('sampling_workflow'), + 'material_types': config.get('material_types', []), + 'vol_fractions': config.get('vol_fractions', {}), + 'candidate_angles': config.get('candidate_angles', {}), + 'quarter_layer_counts': allocation_report.get( + 'quarter_layer_counts', + config.get('quarter_layer_counts', []) + ), + 'max_full_layers': max_full_layers, + 'total_samples': config.get('total_samples'), + 'unique_angle_k_proportions': config.get('unique_angle_k_proportions', {}), + 'random_seed': config.get('random_seed'), + }, + 'allocation_report': allocation_report, + 'errors': { + 'total_errors': len(errors_list), + 'error_samples': errors_list[:50] if len(errors_list) <= 50 else errors_list[:50] + [f"... and {len(errors_list) - 50} more errors"] + } + } + + # Save summary as both YAML and JSON for flexibility + summary_yaml_path = out_dir / "generation_summary.yaml" + summary_json_path = out_dir / "generation_summary.json" + + with open(summary_yaml_path, 'w') as f: + yaml.dump(summary, f, default_flow_style=False, sort_keys=False) + + with open(summary_json_path, 'w') as f: + json.dump(summary, f, indent=2, sort_keys=False) + + print(f"\nSummary files saved:") + print(f" - {summary_yaml_path}") + print(f" - {summary_json_path}") + print(f" - {config_copy_path}") + + +if __name__ == "__main__": + main() + diff --git a/assets/quarter_sim/lam2.py b/assets/quarter_sim/lam2.py new file mode 100644 index 0000000000000000000000000000000000000000..0db2e0a012e8cdacc8e26818e2114598aab3a34c --- /dev/null +++ b/assets/quarter_sim/lam2.py @@ -0,0 +1,969 @@ + + + + +# --------------------- python packages --------------------- + +# all these packages should be present in the system +import numpy as np +import matplotlib.pyplot as plt +from dataclasses import dataclass +from pathlib import Path +import warnings +from numpy.lib._iotools import ConversionWarning +from itertools import combinations_with_replacement +from math import comb + +# --------------------- dataset parameters --------------------- + +##MATERIAL_TYPES = ["CPP", "GPP", "CHDPE", "GHDPE"] # e.g. ["CPP", "GPP", "CHDPE", "GHDPE"] +#MATERIAL_TYPES = ["CPP", "GPP", "CHDPE", "GHDPE"] +#VOL_FRACTIONS = ["0.0924", "0.2155", "0.3079", "0.4002", "0.4926"] # e.g. ["0.0924", "0.2155", "0.3079", "0.4002", "0.4926"] +# +# +## Number of plies in the *upper* half of the symmetric laminate +#UPPER_LAYER_COUNTS = [1, 2, 4] # example: [1, 2, 3] +# +## Candidate angles (in degrees) each upper-half ply can take +#CANDIDATE_ANGLES = [0.0, 15, 30, 45, 60, 75, 90] + + + +#MATERIAL_TYPES = ["CPP", "GPP", "CHDPE", "GHDPE"] # e.g. ["CPP", "GPP", "CHDPE", "GHDPE"] +MATERIAL_TYPES = [ "CPP",] +VOL_FRACTIONS = [ "0.2000",] # e.g. ["0.0924", "0.2155", "0.3079", "0.4002", "0.4926"] + + +# Number of plies in the *upper* half of the symmetric laminate +UPPER_LAYER_COUNTS = [9, ] # example: [1, 2, 3] + +# Candidate angles (in degrees) each upper-half ply can take +#CANDIDATE_ANGLES = [0.0, 39, 59,73,90] +# Exact full stacking sequence for test runs +#FIXED_STACK_ANGLES = [11, -11, -11, 11] +#FIXED_STACK_ANGLES = [-85,85,-85,85,-90, 90, 90, -90,85,-85,85,-85] +FIXED_STACK_ANGLES = [-8,8,8,-8] +#FIXED_STACK_ANGLES = [-52, 52, -45,45,45,-45,52, -52] +# --------------------- input directory --------------------- + +# Folder that contains RVE input files(3*100)(!!!update the path accordingly) +CURVE_DIR = Path(r"C:\Users\shahria\OneDrive - Clemson University\PhD\AIM Project\Post Meeting\Unstability_in_e33\RVE_datasets") + + + +# --------------------- output directory --------------------- + +# Folder that contains the laminate output files(!!!update the path accordingly) +OUT_DIR_ALL = Path(r"C:\Users\shahria\OneDrive - Clemson University\PhD\AIM Project\Post Meeting\Unstability_in_e33\Output_directory") + + +# --------------------- user-set Poisson ratios --------------------- +NU12 = 0.36 +NU13 = 0.36 +NU23 = 0.86 + +COND_MAX = 1e12 #maximum allowable condition number of the stiffness matrix + +# =============================================================== +@dataclass +class Curve1D: + eps: np.ndarray + sig: np.ndarray # Pa + + def __post_init__(self): + idx = np.argsort(self.eps) + self.eps = np.asarray(self.eps, float)[idx] + self.sig = np.asarray(self.sig, float)[idx] + + def stress(self, e): + ea = np.clip(abs(e), self.eps[0], self.eps[-1]) + sa = np.interp(ea, self.eps, self.sig) + return np.sign(e) * sa + + def tangent(self, e): + ea = np.clip(abs(e), self.eps[0], self.eps[-1]) + i = np.searchsorted(self.eps, ea) - 1 + i = np.clip(i, 0, len(self.eps)-2) + de = self.eps[i+1] - self.eps[i] + ds = self.sig[i+1] - self.sig[i] + return (ds/de) + +def smallest_positive_interval_slope(curve: Curve1D) -> float: + slopes = np.diff(curve.sig) / np.diff(curve.eps) + pos = slopes[slopes > 0.0] + + if len(pos) == 0: + raise ValueError("No positive interval slopes found in the compression curve.") + + return float(np.min(pos)) +class BiCurve1D: + """ + Branch-aware 1D constitutive law: + - tension_curve -> used when e >= 0 + - compression_curve -> used when e < 0 + + Both curves should be stored with positive strain magnitude + and positive stress magnitude. + """ + + def __init__(self, tension_curve: Curve1D, compression_curve: Curve1D): + self.tension_curve = tension_curve + self.compression_curve = compression_curve + + def stress(self, e): + if e >= 0.0: + return self.tension_curve.stress(e) + else: + # return signed compressive stress + return -self.compression_curve.stress(abs(e)) + + def tangent(self, e): + if e >= 0.0: + return self.tension_curve.tangent(e) + else: + # tangent remains positive if compression curve is stored + # as positive magnitude stress vs positive magnitude strain + return self.compression_curve.tangent(abs(e)) +def read_dataset_metadata(prefix: str): + + meta_file = CURVE_DIR / f"{prefix}_11.txt" + vol_frac = None + centers_str = None + + with open(meta_file, "r") as f: + for line in f: + line = line.strip() + if line.startswith("volume fraction="): + vol_frac = float(line.split("=", 1)[1]) + elif line.startswith("fiber_centers_YZ="): + centers_str = line.split("=", 1)[1].strip() + + if vol_frac is None: + raise ValueError(f"volume fraction not found in {meta_file}") + + if centers_str is None: + n_fibers = None + else: + n_fibers = centers_str.count("(") + + return vol_frac, centers_str, n_fibers + + + + + +def load_curve_from_file(filename, strain_col=1, stress_col=2, skiprows=1, is_shear=False): + """ + Load a 2-col curve file. + If is_shear=True, strain column is assumed 'tensorial' and converted to engineering γ by *2.0*. + + """ + p = Path(filename) + if not p.exists(): + raise FileNotFoundError(f"Missing curve file: {p.resolve()}") + + + + + with warnings.catch_warnings(): + warnings.simplefilter("ignore", ConversionWarning) + arr = np.genfromtxt( + p, + dtype=float, + delimiter=None, + skip_header=skiprows, + invalid_raise=False # bad lines (like "volume fraction= ...") are skipped + ) + + + eps = arr[:, strain_col] + if is_shear: + eps = 2.0 * eps # tensorial -> engineering γ + sig = 1e6 * arr[:, stress_col] # MPa -> Pa + return Curve1D(eps, sig) + + +def load_ud_material_from_files(prefix: str) -> "PlyMaterial": + """ + Build a PlyMaterial from three curve files with a common prefix, e.g. + prefix='CPP_0.1000' -> CPP_0.1000_11.txt, CPP_0.1000_22.txt, CPP_0.1000_12.txt + """ + # 11 curve: Strain_11, Stress_11, Strain_22, Strain_33 + c11 = load_curve_from_file( + CURVE_DIR / f"{prefix}_11.txt", + strain_col=0, # Strain_11 + stress_col=1, # Stress_11 + skiprows=1 + ) + + # 22 curve: Strain_22, Stress_22, Strain_11, Strain_33 + # 22 tension curve + c22_t = load_curve_from_file( + CURVE_DIR / f"{prefix}_22.txt", + strain_col=0, + stress_col=1, + skiprows=1 + ) + + # 22 compression curve + c22_c = load_curve_from_signed_compression_file( + CURVE_DIR / f"{prefix}_22c.txt", + strain_col=0, + stress_col=1, + skiprows=1 + ) + + # branch-aware 22 law + c22 = BiCurve1D(c22_t, c22_c) + + # reuse same branch-aware transverse law for 33 + c33 = c22 + E2_comp_min_pos = smallest_positive_interval_slope(c22_c) + # 12 shear curve: Strain_12, Stress_12 + c12 = load_curve_from_file( + CURVE_DIR / f"{prefix}_12.txt", + strain_col=0, # Strain_12 + stress_col=1, # Stress_12 + skiprows=1, + is_shear=True + ) + + # Reuse 12 curve for 13 and 23 + c13 = c12 + c23 = c12 + + return PlyMaterial( + E1_curve=c11, E2_curve=c22, E3_curve=c33, + G12_curve=c12, G13_curve=c13, G23_curve=c23, + nu12=NU12, nu13=NU13, nu23=NU23, + E2_comp_min_pos=E2_comp_min_pos + ) + +def load_curve_from_signed_compression_file(filename, strain_col=0, stress_col=1, skiprows=1): + p = Path(filename) + if not p.exists(): + raise FileNotFoundError(f"Missing curve file: {p.resolve()}") + + with warnings.catch_warnings(): + warnings.simplefilter("ignore", ConversionWarning) + arr = np.genfromtxt( + p, + dtype=float, + delimiter=None, + skip_header=skiprows, + invalid_raise=False + ) + + eps = np.abs(arr[:, strain_col]) + sig = 1e6 * np.abs(arr[:, stress_col]) + + return Curve1D(eps, sig) +# =============================================================== +# 3D orthotropic C' (Voigt 11,22,33,23,13,12) +# (engineering shear convention: C66=G12, etc.) +# =============================================================== +def orthotropic_C_prime(E1,E2,E3,G12,G13,G23, nu12,nu13,nu23): + V = (1.0 + - (E3/E2)*(nu23**2) + - (E3/E1)*(nu13**2) + - (E2/E1)*(nu12**2) + - 2*(E3/E1)*(nu12*nu13*nu23)) + + C11 = ((1.0 - (E3/E2)*nu23**2) * E1) / V + C22 = ((1.0 - (E3/E1)*nu13**2) * E2) / V + C33 = ((1.0 - (E2/E1)*nu12**2) * E3) / V + C12 = ((nu12 + (E3/E2)*nu13*nu23) * E2) / V + C13 = ((nu13 + nu12*nu23) * E3) / V + C23 = ((nu23 + (E2/E1)*nu12*nu13) * E3) / V + + C = np.zeros((6,6)) + C[0,0] = C11; C[1,1] = C22; C[2,2] = C33 + C[0,1] = C12; C[1,0] = C12 + C[0,2] = C13; C[2,0] = C13 + C[1,2] = C23; C[2,1] = C23 + C[3,3] = G23; C[4,4] = G13; C[5,5] = G12 + return C + +# =============================================================== +# Transformations (engineering shear) +# =============================================================== +def T_sigma(theta_deg): + th = np.radians(theta_deg); m, n = np.cos(th), np.sin(th) + return np.array([ + [ m*m, n*n, 0, 0, 0, 2*m*n], + [ n*n, m*m, 0, 0, 0, -2*m*n], + [ 0, 0, 1, 0, 0, 0], + [ 0, 0, 0, m,-n, 0], + [ 0, 0, 0, n, m, 0], + [-m*n, m*n, 0, 0, 0, m*m-n*n] + ], float) + +def T_eps(theta_deg): + th = np.radians(theta_deg); m, n = np.cos(th), np.sin(th) + return np.array([ + [ m*m, n*n, 0, 0, 0, m*n], + [ n*n, m*m, 0, 0, 0, -m*n], + [ 0, 0, 1, 0, 0, 0], + [ 0, 0, 0, m,-n, 0], + [ 0, 0, 0, n, m, 0], + [-2*m*n,2*m*n,0, 0, 0, m*m-n*n] + ], float) + + +def T(theta_deg): + th = np.radians(theta_deg); m, n = np.cos(th), np.sin(th) + return np.array([ + [ m*m, n*n, 0, 0, 0, 2*m*n], + [ n*n, m*m, 0, 0, 0, -2*m*n], + [ 0, 0, 1, 0, 0, 0], + [ 0, 0, 0, m,-n, 0], + [ 0, 0, 0, n, m, 0], + [-1*m*n,1*m*n,0, 0, 0, m*m-n*n] + ], float) + + +# =============================================================== +# Ply material & ply +# =============================================================== + +@dataclass +class PlyMaterial: + E1_curve: Curve1D + E2_curve: Curve1D + E3_curve: Curve1D + G12_curve: Curve1D + G13_curve: Curve1D + G23_curve: Curve1D + nu12: float + nu13: float + nu23: float + E2_comp_min_pos: float + + def tangents_from_local_strain(self, e_local): + e11, e22, e33, g23, g13, g12 = e_local + floor = -1e12 + + E1 = max(self.E1_curve.tangent(e11), floor) + + E2_raw = self.E2_curve.tangent(e22) + if e22 < 0.0: + E2 = max(E2_raw, self.E2_comp_min_pos) + else: + E2 = max(E2_raw, floor) + + E3 = max(self.E3_curve.tangent(e33), floor) + G12 = max(self.G12_curve.tangent(g12), floor) + G13 = max(self.G13_curve.tangent(g13), floor) + G23 = max(self.G23_curve.tangent(g23), floor) + + return E1, E2, E3, G12, G13, G23 + + +#@dataclass +#class Ply: +# theta_deg: float # initial/reference fibre angle +# thickness: float +# mat: PlyMaterial +# e_prev: np.ndarray = None +# s_prev: np.ndarray = None +# theta_curr_deg: float = None # running (current) fibre angle +# +# def init_state(self): +# self.e_prev = np.zeros(6) +# self.s_prev = np.zeros(6) +# self.theta_curr_deg = float(self.theta_deg) + +@dataclass +class Ply: + theta_deg: float + thickness: float + mat: PlyMaterial + e_prev: np.ndarray = None + s_prev: np.ndarray = None + theta_curr_deg: float = None + Cglob_prev: np.ndarray = None # <-- NEW: stored 6x6 global tangent from last increment + + + + + + def init_state(self): + self.e_prev = np.zeros(6) + self.s_prev = np.zeros(6) + self.theta_curr_deg = float(self.theta_deg) + + # initialize stored ply tangent stiffness at the initial strain state (zero) + theta = self.theta_curr_deg + T_e = T_eps(theta) + e_local = T_e @ self.e_prev # zeros initially + + E1, E2, E3, G12, G13, G23 = self.mat.tangents_from_local_strain(e_local) + Cprime = orthotropic_C_prime(E1, E2, E3, G12, G13, G23, + self.mat.nu12, self.mat.nu13, self.mat.nu23) + + Tt = T(theta) + self.Cglob_prev = np.linalg.inv(Tt) @ Cprime @ np.linalg.inv(Tt).T +class Laminate: + def __init__(self, plies, tol=1e-12): + self.plies = plies + for p in self.plies: + p.init_state() + t0 = self.plies[0].thickness + for i,p in enumerate(self.plies, 1): + if abs(p.thickness - t0) > tol: + raise ValueError(f"Equal-thickness assumption violated at ply {i}: {p.thickness} vs {t0}") + self.N = len(self.plies) + self.t = t0 + self.total_t = self.N * self.t + + # ---------- Incremental affine update using strain increments (engineering shear) ---------- + def update_fiber_angles_incremental(self, d_ex, d_ey, d_gxy): + """ + a_{n+1} = ΔF a_n / ||ΔF a_n|| with ΔF = [[1+Δex, Δgxy/2],[Δgxy/2, 1+Δey]] + Updates each ply's theta_curr_deg in-place. + """ + Fd = np.array([[1.0 + d_ex, 0.5*d_gxy], + [0.5*d_gxy, 1.0 + d_ey]], dtype=float) #valid for small strain increments + + for p in self.plies: + th = np.radians(p.theta_curr_deg) + a = np.array([np.cos(th), np.sin(th)]) + a_new = Fd @ a + nrm = np.linalg.norm(a_new) + if nrm > 1e-14: + a_new /= nrm + p.theta_curr_deg = np.degrees(np.arctan2(a_new[1], a_new[0])) + + # ---------- Build effective laminate C from PREVIOUS global strains ---------- + #def effective_C_from_previous_strains(self, ex_prev, ey_prev, ezz_prev, g23_prev, g13_prev, gxy_prev): + # """ + # Thickness-average of per-ply global tangential stiffness matrices, + # each built from tangents evaluated at the previous-step local strains. + # """ + # e_prev_global = np.array([ex_prev, ey_prev, ezz_prev, g23_prev, g13_prev, gxy_prev], float) + # Csum = np.zeros((6,6), float) + # for p in self.plies: + # theta = p.theta_curr_deg + # T_e = T_eps(theta) + # T_e_inv = np.linalg.inv(T_e) + # T_s = T_sigma(theta) + # + # e_local_prev = T_e @ e_prev_global + # + # + # #print(f"theta={theta}") + # + # E1,E2,E3,G12,G13,G23 = p.mat.tangents_from_local_strain(e_local_prev) + # Cprime = orthotropic_C_prime(E1,E2,E3,G12,G13,G23, p.mat.nu12, p.mat.nu13, p.mat.nu23) + # + # + # + # Tt=T(theta) + # Cglob = np.linalg.inv(Tt) @ Cprime @ np.linalg.inv(Tt).T + # + # Csum += Cglob + # return Csum / self.N + + def effective_C_from_previous_strains(self, ex_prev, ey_prev, ezz_prev, g23_prev, g13_prev, gxy_prev): + """ + Thickness-average of per-ply global tangential stiffness matrices, + each built from tangents evaluated at the previous-step local strains. + """ + + u = [0, 1, 5] # (xx, yy, xy) + w = [2, 3, 4] # (zz, yz, xz) <-- reduced Eq.(11) solves these per ply + + eps_u = np.array([ex_prev, ey_prev, gxy_prev], dtype=float) + + + I = [0, 1, 2, 5] # Voigt indices for 1,2,3,6 in your code ordering + z = 2 + + + Vk_list = [] + Ck_list = [] # this will hold the STORED Cglob_prev = C^k_(n) + Ck_next_list = [] # this will hold UPDATED tangents C^k_(n+1) to store back + + for p in self.plies: + theta = p.theta_curr_deg + + # 1) Use stored ply tangent from previous increment + Cprev = p.Cglob_prev + if Cprev is None: + raise RuntimeError("Ply.Cglob_prev is not initialized. Check Ply.init_state().") + + Ck_list.append(Cprev) + Vk_list.append(1.0 / self.N) + + # 2) reduced Eq.(11) with sigma_w = 0: + # eps_w^k = -(Cww^k)^(-1) * Cwu^k * eps_u + Cww = Cprev[np.ix_(w, w)] # 3x3 + Cwu = Cprev[np.ix_(w, u)] # 3x3 + eps_w = -np.linalg.solve(Cww, Cwu @ eps_u) + + # 3) Construct the ply global strain state at "prev" step + e_global_k = np.array([ex_prev, ey_prev, eps_w[0], eps_w[1], eps_w[2], gxy_prev], dtype=float) + + # 4) Evaluate ply tangents at that ply strain state -> build C^k_(n+1) + T_e = T_eps(theta) + e_local_k = T_e @ e_global_k + + E1, E2, E3, G12, G13, G23 = p.mat.tangents_from_local_strain(e_local_k) + Cprime = orthotropic_C_prime(E1, E2, E3, G12, G13, G23, + p.mat.nu12, p.mat.nu13, p.mat.nu23) + + Tt = T(theta) + Cglob_next = np.linalg.inv(Tt) @ Cprime @ np.linalg.inv(Tt).T + Ck_next_list.append(Cglob_next) + + + Vk = np.asarray(Vk_list, float) + + # denom = sum_l V_l * (1/C33^l) + den = 0.0 + # num[j] = sum_l V_l * (C3j^l / C33^l) for j in I + num = np.zeros(len(I), float) + + for Ck, vk in zip(Ck_list, Vk): + C33 = Ck[z, z] + if abs(C33) < 1e-30: + raise ZeroDivisionError("Eq.(7) needs C33^k != 0; found near-zero Ck[2,2].") + den += vk * (1.0 / C33) + num += vk * (Ck[z, I] / C33) # Ck[z, I] is a length-4 row slice + + if abs(den) < 1e-30: + raise ZeroDivisionError("Eq.(7) denominator sum_l V_l*(1/C33^l) is near zero.") + + R = num / den # length-4 vector containing R_j for j in I + + # ---------- PASS 2: assemble C*_{ij} for i,j in I using Eq.(7) ---------- + Cstar = np.zeros((6, 6), float) + + for Ck, vk in zip(Ck_list, Vk): + C33 = Ck[z, z] + + CIJ = Ck[np.ix_(I, I)] # 4x4: C^k_{ij} + CI3 = Ck[np.ix_(I, [z])] # 4x1: C^k_{i3} + C3J = Ck[np.ix_([z], I)] # 1x4: C^k_{3j} + + # First two terms: C^k_ij - (C^k_i3 C^k_3j)/C^k_33 + term12 = CIJ - (CI3 @ C3J) / C33 + + # Third term: (C^k_i3 / C^k_33) * R_j + term3 = (CI3 / C33) @ R.reshape(1, -1) # (4x1)@(1x4) -> 4x4 + + Cstar[np.ix_(I, I)] += vk * (term12 + term3) + + # ---------- Eq.(8): mixed (I,J) and (J,I) couplings are zero ---------- + J = [3, 4] # Voigt indices for paper's (4,5) = (yz, xz) + + Cstar[np.ix_(I, J)] = 0.0 + Cstar[np.ix_(J, I)] = 0.0 + + # ---------- Eq.(9) and Eq.(10): assemble C*_{ij} for i,j in J ---------- + # D_k = C44^k C55^k - C45^k C54^k + Dk_list = [] + for Ck in Ck_list: + C44 = Ck[3, 3] + C45 = Ck[3, 4] + C54 = Ck[4, 3] + C55 = Ck[4, 4] + + Dk = C44 * C55 - C45 * C54 + if abs(Dk) < 1e-30: + raise ZeroDivisionError( + "Eq.(10) gave near-zero D_k = C44*C55 - C45*C54." + ) + Dk_list.append(Dk) + + # numerator matrix in Eq.(9): sum_k (V_k / D_k) * C^k_{JJ} + numJJ = np.zeros((2, 2), float) + for Ck, vk, Dk in zip(Ck_list, Vk, Dk_list): + numJJ += (vk / Dk) * Ck[np.ix_(J, J)] + + # denominator scalar in Eq.(9): + # sum_k sum_l (V_k V_l / (D_k D_l)) * (C44^k C55^l - C45^k C54^l) + denJJ = 0.0 + for Ck, vk, Dk in zip(Ck_list, Vk, Dk_list): + C44k = Ck[3, 3] + C45k = Ck[3, 4] + for Cl, vl, Dl in zip(Ck_list, Vk, Dk_list): + C55l = Cl[4, 4] + C54l = Cl[4, 3] + denJJ += (vk * vl / (Dk * Dl)) * (C44k * C55l - C45k * C54l) + + if abs(denJJ) < 1e-30: + raise ZeroDivisionError("Eq.(9) denominator is near zero.") + + Cstar[np.ix_(J, J)] = numJJ / denJJ + + # Store updated ply tangents for the next increment (C^k_(n+1)) + for p, Cnew in zip(self.plies, Ck_next_list): + p.Cglob_prev = Cnew + + + + return Cstar +# =============================================================== +# Helpers for symmetric stacking from upper-half definition +# =============================================================== + +def build_full_symmetric_stack(half_angles, center_angle=None): + """ + Given an ordered list of angles for the *first half* of the laminate, + build the full symmetric stack with the same angles mirrored in the second half. + + Examples: + [30, -30] -> [30, -30, -30, 30] + [30, -30], 0 -> [30, -30, 0, -30, 30] + """ + half = list(half_angles) + mirrored_half = list(reversed(half)) + + if center_angle is None: + return half + mirrored_half + + return half + [center_angle] + mirrored_half + +def _format_angle_for_label(a): + """ + Format a ply angle for use in filenames: + - integer degrees + - explicit sign (+ or -) + Examples: + 45.0 -> '+45' + -30.0 -> '-30' + 0.0 -> '+0' + """ + a_int = int(round(float(a))) + sign = "+" if a_int >= 0 else "-" + return f"{sign}{abs(a_int)}" + + + + + +def stack_label_from_upper(upper_angles): + """ + Return a human-readable description of the *upper-half* stacking sequence, + with comma separation, e.g. [0, 45, -45] -> '0, 45, -45'. + """ + parts = [] + for a in upper_angles: + # show integer degrees without .0 + if float(a).is_integer(): + parts.append(f"{int(a)}") + else: + parts.append(f"{a}") + return ", ".join(parts) + +# =============================================================== +# 5D uniaxial test driver (σy=τxy=σz=τyz=τxz=0), incremental: ds = Ceff_prev @ de +# =============================================================== + + + +def run_uniaxial_test_from_files_5d(prefix: str, stack_angles, mode="11"): + + # ---- Material from files ---- + + tply = 0.05 #dummy value, doesn't effect the result + + + + + # ---- Layup from full stacking sequence ---- + plies = [Ply(angle_deg, tply, mat) for angle_deg in stack_angles] + lam = Laminate(plies) + + + + + # ---- Choose loading mode and strain path ---- + if mode == "11": + main_index = 0 # ε11 + eps_max = 0.10 + elif mode == "22": + main_index = 1 # ε22 + eps_max = 0.10 + elif mode == "12": + main_index = 5 # γ12 (engineering shear internally) + eps_max = 0.20 # ⇒ tensorial E12 = γ12/2 goes to 0.10 + else: + raise ValueError("mode must be '11', '22' or '12'") + + main_steps = np.linspace(0.0, eps_max, 3500) #1500 strain increments are chosen for a converged result + + + + + # ---- Histories (totals) ---- + ex_hist, sx_hist = [], [] # main component strain & stress + ey_hist, gxy_hist = [], [] + ezz_hist, g23_hist, g13_hist = [], [], [] + e11_hist = [] # always store total ε11 + + + + # ---- Previous-step totals ---- + ex_prev = 0.0 + ey_prev = 0.0 + gxy_prev = 0.0 + ezz_prev = 0.0 + g23_prev = 0.0 + g13_prev = 0.0 + s1_prev = 0.0 + + for i in range(1, len(main_steps)): + main_target = main_steps[i] + + # Previous value of the driven strain component + if main_index == 0: + main_prev = ex_prev + elif main_index == 1: + main_prev = ey_prev + else: # main_index == 5 (γ12) + main_prev = gxy_prev + + # Increment in prescribed "main" strain (ε11 / ε22 / γ12) + dmain = main_target - main_prev + + # Tangent Ceff at previous state from laminate + Ceff_prev = lam.effective_C_from_previous_strains( + ex_prev, ey_prev, ezz_prev, g23_prev, g13_prev, gxy_prev + ) + + # ---- Safeguard: check conditioning of Ceff_prev ---- + cond = np.linalg.cond(Ceff_prev) + if not np.isfinite(cond) or cond > COND_MAX: + raise np.linalg.LinAlgError( + f"Effective C is ill-conditioned (cond={cond:.3e}) at step {i}" + ) + + # Compute ONLY the column of the compliance needed via solve, + # instead of inverting the full 6x6 matrix. + e_j = np.zeros(6) + e_j[main_index] = 1.0 + + try: + # S_col satisfies: Ceff_prev @ S_col = e_j + S_col = np.linalg.solve(Ceff_prev, e_j) + except np.linalg.LinAlgError as err: + raise np.linalg.LinAlgError( + f"Failed to solve for compliance column at step {i}: {err}" + ) + + Sjj = S_col[main_index] + if abs(Sjj) < 1e-20: + raise ZeroDivisionError( + f"Sjj is zero or too small at step {i} (Sjj={Sjj:.3e})." + ) + + + ds1 = dmain / Sjj + de_vec = S_col * ds1 + # enforce exactly the prescribed main increment + de_vec[main_index] = dmain + + + + + + + de1, de2, de3, de4, de5, de6 = de_vec + de4 = 0.0 + de5 = 0.0 + + # (4) Update totals + s1 = s1_prev + ds1 + ex = ex_prev + de1 + ey = ey_prev + de2 + ezz = ezz_prev + de3 + g23 = g23_prev + de4 + g13 = g13_prev + de5 + gxy = gxy_prev + de6 + + # (5) Update fibre angles from INCREMENTS (Δex, Δey, Δγxy) + lam.update_fiber_angles_incremental(de1, de2, de6) + + # (6) Commit for next step + ex_prev, ey_prev, ezz_prev = ex, ey, ezz + g23_prev, g13_prev, gxy_prev = g23, g13, gxy + s1_prev = s1 + + + + # (7) Save totals for output + # ex_hist stores the *driven* component: ε11, ε22, or *tensorial* E12 = γ12/2 + if main_index == 0: + main_strain = ex + elif main_index == 1: + main_strain = ey + else: # shear + main_strain = 0.5 * gxy # convert engineering γ12 -> tensorial E12 + + + ex_hist.append(main_strain) + sx_hist.append(s1) + ey_hist.append(ey); gxy_hist.append(gxy) + ezz_hist.append(ezz); g23_hist.append(g23); g13_hist.append(g13) + e11_hist.append(ex) # store true ε11 regardless of mode + + + + + angles_str = ", ".join(f"{p.theta_curr_deg:.2f}°" for p in lam.plies) + + + + return (np.array(ex_hist), np.array(sx_hist), + np.array(ey_hist), np.array(gxy_hist), + np.array(ezz_hist), np.array(g23_hist), np.array(g13_hist), + np.array(e11_hist)) + + + + +if __name__ == "__main__": + + # ---- estimate total number of laminate output files ---- + n_mat = len(MATERIAL_TYPES) + n_vf = len(VOL_FRACTIONS) + + expected_files = n_mat * n_vf + print(f"Expected number of laminate output files: {expected_files}") + + file_count = 0 + for mat_type in MATERIAL_TYPES: + for vf in VOL_FRACTIONS: + vf_str = vf + + prefix = f"{mat_type}_{vf_str}" + vf_meta, centers_meta, n_fibers = read_dataset_metadata(prefix) + mat = load_ud_material_from_files(prefix) + + # ---- single fixed stacking sequence ---- + full_angles = FIXED_STACK_ANGLES + + # human-readable label for this stacking + stack_label_human = stack_label_from_upper(full_angles) + stack_label_file = "_".join( + s.strip().replace("+", "p").replace("-", "m") + for s in stack_label_human.split(",") + ) + + combined_blocks = {} + + for mode in ("11", "22", "12"): + try: + # main strain, stress, ε22, γ12, ε33, γ23, γ13, ε11 + ex, sx, ey, gxy, ezz, g23, g13, e11 = run_uniaxial_test_from_files_5d( + prefix, + full_angles, + mode=mode, + ) + except Exception as e: + print(f"Skipping {prefix}, stack={stack_label_human} due to error: {e}") + continue + + # 10 equally spaced output points in the driven (main) strain + N = 20 + x_out = np.linspace(ex[0], ex[-1], N) + sx_out_MPa = np.interp(x_out, ex, sx / 1e6) + + # Pick Voigt-notation headers and lateral strain based on mode + if mode == "11": + strain_label = "eps_11" + stress_label = "sig_11" + lateral_label = "eps_22" + lateral_series = ey + e33_label = "eps_33" + e33_series = ezz + + elif mode == "22": + strain_label = "eps_22" + stress_label = "sig_22" + lateral_label = "eps_11" + lateral_series = e11 + e33_label = "eps_33" + e33_series = ezz + + elif mode == "12": + strain_label = "eps_12" + stress_label = "sig_12" + lateral_label = None + lateral_series = None + e33_label = None + e33_series = None + else: + raise ValueError(f"Unknown mode {mode}") + + # Build lateral output (if any) on the same main-strain grid + if lateral_series is not None: + lateral_out = np.interp(x_out, ex, lateral_series) + else: + lateral_out = None + + if e33_series is not None: + e33_out = np.interp(x_out, ex, e33_series) + else: + e33_out = None + + # Build header line and numeric rows (strings) for this mode + if lateral_label is None: + # shear case (12): two columns + header_line = f"{strain_label:<8} {stress_label:<8}" + else: + # tensile 11 or 22: four columns + header_line = f"{strain_label:<8} {stress_label:<8} {lateral_label:<8} {e33_label:<8}" + + rows = [] + if lateral_label is None: + # two columns: eps, sig + for eps_val, sig_val in zip(x_out, sx_out_MPa): + line = f"{eps_val:8.6f} {sig_val:8.3f}" + rows.append(line) + else: + # four columns: eps, sig, lateral_eps, eps_33 + for eps_val, sig_val, lat_val, e33_val in zip(x_out, sx_out_MPa, lateral_out, e33_out): + line = f"{eps_val:8.6f} {sig_val:8.3f} {lat_val:8.6f} {e33_val:8.6f}" + rows.append(line) + + # store this block for the combined file + combined_blocks[mode] = (header_line, rows) + + # ---- write combined file: 11, then 22, then 12, then common metadata ---- + OUT_DIR_ALL.mkdir(parents=True, exist_ok=True) + combined_file = OUT_DIR_ALL / ( + f"{mat_type}_{vf_str}_{stack_label_file}.txt" + ) + + with open(combined_file, "w") as fc: + # write 11, then 22, then 12 in order + for m in ("11", "22", "12"): + header_line, rows = combined_blocks[m] + fc.write(header_line + "\n") + for line in rows: + fc.write(line + "\n") + fc.write("\n") + + # one common metadata block at the end + fc.write(f"volume fraction= {vf_meta:.6f}\n") + fc.write(f"material type= {mat_type}\n") + fc.write("loading modes= 11, 22, 12\n") + fc.write(f"stacking sequence= {stack_label_human}\n") + + if n_fibers is not None: + fc.write(f"number of fibers= {n_fibers}\n") + if centers_meta is not None: + fc.write(f"fiber_centers_YZ={centers_meta}\n") + + file_count += 1 + print(f"Generated {file_count}/{expected_files} files") + + + + + + + diff --git a/figures/forming_angle.png b/figures/forming_angle.png new file mode 100644 index 0000000000000000000000000000000000000000..0d4f3ed588a527accf063031c1cf4bf9b95a4c09 --- /dev/null +++ b/figures/forming_angle.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc9ebe02d592189681889baf8ff15b12b12f680e47ab8073ed5b796247d20313 +size 139480 diff --git a/model_checkpoint.pth b/model_checkpoint.pth new file mode 100644 index 0000000000000000000000000000000000000000..357758b034f67bed242d445dcf8673a7ce98d769 --- /dev/null +++ b/model_checkpoint.pth @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93677a20354a27031aa47d18e772ecec5aecf9efcdc875dcb4a031e186cc241a +size 57365 diff --git a/model_inverse.py b/model_inverse.py new file mode 100644 index 0000000000000000000000000000000000000000..e1e2cb1622083c31e4383a9cb637e9656ac71f24 --- /dev/null +++ b/model_inverse.py @@ -0,0 +1,269 @@ +import torch +import numpy as np +import matplotlib.pyplot as plt +from pathlib import Path +from Dataset import Dataset + +# DEVICE = torch.device('cuda' if torch.cuda.is_available() else 'cpu') +DEVICE = torch.device('cpu') + +# Set global plotting parameters +plt.rcParams.update({'font.size': 14, + 'figure.figsize': (10, 8), + 'lines.linewidth': 2, + 'lines.markersize': 6, + 'axes.grid': True, + 'axes.labelsize': 16, + 'legend.fontsize': 14, + 'xtick.labelsize': 14, + 'ytick.labelsize': 14, + 'figure.autolayout': True + }) + +def set_seed(seed=42): + np.random.seed(seed) + torch.manual_seed(seed) + if torch.cuda.is_available(): + torch.cuda.manual_seed_all(seed) + +class NeuralNetwork(torch.nn.Module): + def __init__(self, layer_sizes, dropout_rate=0.0, activation=torch.nn.ReLU): + super(NeuralNetwork, self).__init__() + + if dropout_rate > 0: + self.dropout_layer = torch.nn.Dropout(dropout_rate) + + self.layer_sizes = layer_sizes + self.layers = torch.nn.ModuleList() + for i in range(len(layer_sizes) - 2): + self.layers.append(torch.nn.Linear(layer_sizes[i], layer_sizes[i + 1])) + self.layers.append(activation()) + self.layers.append(torch.nn.Linear(layer_sizes[-2], layer_sizes[-1])) + + # self.sequential = torch.nn.Sequential(*self.layers) + + self.init_weights() + + def init_weights(self): + for layer in self.layers: + if isinstance(layer, torch.nn.Linear): + torch.nn.init.xavier_normal_(layer.weight) + layer.bias.data.fill_(0.0) + + def forward(self, x, train=True): + for layer in self.layers: + x = layer(x) + if train and hasattr(self, 'dropout_layer'): + x = self.dropout_layer(x) + + return x + + def predict(self, x, train=False): + self.eval() + with torch.no_grad(): + return self.forward(x, train) + +def train_neural_network(model, inputs, outputs, optimizer, epochs=1000, lr_scheduler=None): + model.train() + for epoch in range(epochs): + optimizer.zero_grad() + predictions = model(inputs) + loss = torch.mean(torch.square(predictions - outputs)) + loss.backward() + optimizer.step() + + if lr_scheduler: + lr_scheduler.step() + + if epoch % 100 == 0: + print(f'Epoch {epoch}, Loss: {loss.item()}, Learning Rate: {optimizer.param_groups[0]["lr"]}') + + +def load_model(model_path): + checkpoint = torch.load(model_path, map_location=DEVICE) + model_config = checkpoint['model_config'] + model = NeuralNetwork(model_config['layer_sizes'], dropout_rate=model_config['dropout_rate']) + model.load_state_dict(checkpoint['model_state_dict']) + print(f"Model loaded from {model_path}") + + model.to(DEVICE) + model.eval() + return model + +def inverse_design(material, ply_number, fiber_vf, y_target, n_restarts=10, epochs=100, use_lbfgs=False): + model_path = Path(__file__).resolve().parent / "model_checkpoint.pth" + model = load_model(str(model_path)) + + data = Dataset() + mat_type = data.materials_map.get(material, 0.0) + y_target_norm = data.normalize_output(y_target) # (A1, B1, C1, Stress) + y_target_tensor = torch.tensor(y_target, dtype=torch.float32) + input_mean = torch.tensor(data.input_mean) + input_std = torch.tensor(data.input_std) + output_mean = torch.tensor(data.output_mean) + output_std = torch.tensor(data.output_std) + + + weights = torch.tensor([1.0, 1.0, 1.0, 0.5], dtype=torch.float32) + bounds = torch.tensor([[50., 600.], [50., 600.], [50., 600.]], dtype=torch.float32) # Initial_Temp, Punch_Velocity, Cooling_Time + best = {"loss": float('inf'), "input": None, "output": None} + + for restart in range(n_restarts): + z = torch.randn(3, requires_grad=True) + + if use_lbfgs: + optimizer = torch.optim.LBFGS([z], lr=0.1, max_iter=epochs, line_search_fn="strong_wolfe") + steps = 1 + else: + optimizer = torch.optim.Adam([z], lr=0.001) + steps = epochs + + for step in range(steps): + def closure(): + var = bounds[:, 0] + (bounds[:, 1] - bounds[:, 0]) * torch.sigmoid(z) + optimizer.zero_grad() + input_raw = torch.cat([torch.tensor([mat_type, ply_number, fiber_vf]), var]).unsqueeze(0) + input_norm = (input_raw - input_mean) / input_std + output_pred = model(input_norm, train=False) + output_pred = (output_pred * output_std) + output_mean + loss = torch.sum(weights * (output_pred - y_target_tensor) ** 2) + loss.backward() + return loss + + if use_lbfgs: + loss = optimizer.step(closure) + else: + loss = closure() + optimizer.step() + + if (step + 1) % 200 == 0: + print(f'Restart {restart + 1}, Step {step + 1}, Loss: {loss.item():.6f}, grad: {z.grad.norm().item():.6f}') + + with torch.no_grad(): + var = bounds[:, 0] + (bounds[:, 1] - bounds[:, 0]) * torch.sigmoid(z) + input_raw = torch.cat([torch.tensor([mat_type, ply_number, fiber_vf]), var]) + input_norm = (input_raw - input_mean) / input_std + output_pred = model.predict(input_norm) + output_pred = data.denormalize_output(output_pred.numpy()) + final_loss = np.sum(weights.numpy() * (output_pred - y_target) ** 2).item() + if final_loss < best["loss"]: + best["loss"] = final_loss + best["input"] = var.detach().cpu().numpy() + best["output"] = output_pred + + return best + + +def inverse_model(): + set_seed(5324) + dataset = Dataset(inverse=True) + inputs, outputs = dataset.get_input(normalize=True), dataset.get_output(normalize=True) + + idx_train = np.random.choice(len(inputs), size=int(0.85 * len(inputs)), replace=False) + idx_test = np.setdiff1d(np.arange(len(inputs)), idx_train) + + inputs_train = torch.tensor(inputs[idx_train], dtype=torch.float32).to(DEVICE) + outputs_train = torch.tensor(outputs[idx_train], dtype=torch.float32).to(DEVICE) + + inputs_test = torch.tensor(inputs[idx_test], dtype=torch.float32).to(DEVICE) + outputs_test = torch.tensor(outputs[idx_test], dtype=torch.float32).to(DEVICE) + + layer_sizes = [inputs.shape[1]] + [64] * 4 + [outputs.shape[1]] + dropout_rate =0.05 + model = NeuralNetwork(layer_sizes, dropout_rate=dropout_rate, activation=torch.nn.ReLU).to(DEVICE) + optimizer = torch.optim.Adam(model.parameters(), lr=0.001) + lr_scheduler = torch.optim.lr_scheduler.StepLR(optimizer, step_size=5000, gamma=0.9) + + # Create a proper dataset that keeps input-output pairs together + train_dataset = torch.utils.data.TensorDataset(inputs_train, outputs_train) + train_loader = torch.utils.data.DataLoader(train_dataset, batch_size=16, shuffle=True) + + # Train the model + epochs = 20000 + for epoch in range(epochs): + model.train() + for inputs_batch, outputs_batch in train_loader: + inputs_batch = inputs_batch.to(DEVICE) + outputs_batch = outputs_batch.to(DEVICE) + optimizer.zero_grad() + predictions = model(inputs_batch) + loss = torch.mean(torch.square(predictions - outputs_batch)) + loss.backward() + optimizer.step() + + if lr_scheduler: + lr_scheduler.step() + + if epoch % 500 == 0: + train_pred = model(inputs_train) + train_loss = torch.mean(torch.square(train_pred - outputs_train)) + test_pred = model(inputs_test) + test_loss = torch.mean(torch.square(test_pred - outputs_test)) + print(f'Epoch {epoch}, Train Loss: {train_loss.item():.6f}, Test Loss: {test_loss.item():.6f}') + # print(f'Learning Rate: {optimizer.param_groups[0]["lr"]}') + + + predictions = model.predict(inputs_test) + test_loss = torch.mean(torch.square(predictions - outputs_test)) + print(f'Test Loss: {test_loss.item()}. Samples: {idx_test}') + + x = np.arange(0, len(idx_test)) + + outputs_test = dataset.denormalize_output(outputs_test.cpu().numpy()) + predictions = dataset.denormalize_output(predictions.cpu().numpy()) + # for sample in outputs_test: + # print(f'Test samples: {sample}') + plt.figure(figsize=(10, 6)) + plt.plot(x, outputs_test[:, 0], color='b', linestyle='--', label='True Initial Temp') + plt.plot(x, predictions[:, 0], color='b', linestyle='-', label='Predicted Initial Temp') + plt.plot(x, outputs_test[:, 1], color='r', linestyle='--', label='True Punch Velocity') + plt.plot(x, predictions[:, 1], color='r', linestyle='-', label='Predicted Punch Velocity') + plt.plot(x, outputs_test[:, 2], color='g', linestyle='--', label='True Cooling Time') + plt.plot(x, predictions[:, 2], color='g', linestyle='-', label='Predicted Cooling Time') + plt.gca().xaxis.set_major_locator(plt.MaxNLocator(integer=True)) + plt.xlabel('Sample Index') + plt.xticks(ticks=range(len(idx_test)),labels=idx_test + 1) + plt.ylabel('Processing Parameters') + plt.legend(loc='upper right') + plt.savefig('inverse_design.png') + + # MSE + mse = np.mean((predictions - outputs_test) ** 2, axis=0) + print(f'Mean Squared Error for Initial Temp: {mse[0]:.6f}, Punch Velocity: {mse[1]:.6f}, Cooling Time: {mse[2]:.6f}') + + # R 2 score + ss_ress = np.sum((outputs_test - predictions) ** 2, axis=0) + ss_tots = np.sum((outputs_test - np.mean(outputs_test, axis=0)) ** 2, axis=0) + r2_scores = 1 - ss_ress / ss_tots + print(f'R² Score for Initial Temp: {r2_scores[0]:.6f}, Punch Velocity: {r2_scores[1]:.6f}, Cooling Time: {r2_scores[2]:.6f}') + + # Error + + # Save the model + model_save_path = './model_inverse_ckpt.pth' + model_config = {'layer_sizes': layer_sizes, + 'dropout_rate': dropout_rate + } + checkpoint = { + 'model_state_dict': model.state_dict(), + 'model_config': model_config + } + torch.save(checkpoint, model_save_path) + + +if __name__ == "__main__": + # train the inverse model over springback data + # inverse_model() + + # perform inverse design + import time + start_time = time.time() + # best = inverse_design(material='CF/PEEK', ply_number=12, fiber_vf=0.4, y_target=np.array([0.74, 0.84, 2.07, 168.4]), n_restarts=20, epochs=500, use_lbfgs=True) + # best = inverse_design(material='CF/PA6', ply_number=4, fiber_vf=0.092, y_target=np.array([0.66, 1.05, 1.88, 175.0]), n_restarts=20, epochs=500, use_lbfgs=True) + best = inverse_design(material='CF/PA6', ply_number=6, fiber_vf=0.092, y_target=np.array([0.60, 0.92, 2.01, 177.0]), n_restarts=50, epochs=100, use_lbfgs=True) + end_time = time.time() + time_elapsed = (end_time - start_time) + print(f"Inverse design completed in {time_elapsed:.2f} seconds.") + print("Best Input:", best["input"]) + print("Best Output:", best["output"]) + diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000000000000000000000000000000000000..40c90d620ab7926f4ad33e0fc28882e186dbe96f --- /dev/null +++ b/requirements.txt @@ -0,0 +1,9 @@ +gradio>=4.44.0 +matplotlib +numpy +pandas +openpyxl +pyyaml +spaces +torch +tqdm diff --git a/space_lib/__init__.py b/space_lib/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..32d7bd8caf86aae734afa4fbe9cb50fb725a9640 --- /dev/null +++ b/space_lib/__init__.py @@ -0,0 +1,2 @@ +"""Space-local library for RO-conditioned hybrid diffusion material generation.""" + diff --git a/space_lib/cubic_curves.py b/space_lib/cubic_curves.py new file mode 100644 index 0000000000000000000000000000000000000000..2e95d0d4b414dc4431ea7cbea28eb2917881b86a --- /dev/null +++ b/space_lib/cubic_curves.py @@ -0,0 +1,36 @@ +from __future__ import annotations + +from typing import Optional + +import numpy as np + + +MODE_TO_ROW = {"11": 0, "22": 3, "12": 6} +LATERAL_ROW = {"11": 1, "22": 4, "12": None} +EPS33_ROW = {"11": 2, "22": 5, "12": None} + + +def evaluate_cubic_no_intercept(coeffs: np.ndarray, x: np.ndarray) -> np.ndarray: + coeffs = np.asarray(coeffs, dtype=np.float32).reshape(-1) + x = np.asarray(x, dtype=np.float32) + coeffs_with_zero = np.append(coeffs, 0.0) + return np.polyval(coeffs_with_zero, x).astype(np.float32) + + +def fit_cubic_no_intercept(x: np.ndarray, y: np.ndarray, degree: int = 3) -> Optional[np.ndarray]: + x = np.asarray(x, dtype=np.float32).reshape(-1) + y = np.asarray(y, dtype=np.float32).reshape(-1) + if x.size < 2 or y.size < 2 or x.size != y.size: + return None + degree = int(max(1, min(int(degree), max(1, x.size - 1)))) + A = np.vstack([x**p for p in range(degree, 0, -1)]).T + try: + coeffs, *_ = np.linalg.lstsq(A, y, rcond=None) + return coeffs.astype(np.float32) + except Exception: + return None + + +def default_x_for_mode(mode: str) -> np.ndarray: + x_max = 0.1 + return np.linspace(0.0, x_max, 250, dtype=np.float32) diff --git a/space_lib/infer.py b/space_lib/infer.py new file mode 100644 index 0000000000000000000000000000000000000000..b964d75ffeb442aea8c2a9c86cd92e2e1913ff0d --- /dev/null +++ b/space_lib/infer.py @@ -0,0 +1,269 @@ +from __future__ import annotations + +import json +import os +import sys +from dataclasses import dataclass +from typing import Dict, Optional, Tuple + +import numpy as np +import pickle +import torch +import torch.nn.functional as F + +from . import models as compat_models +from .models import MaterialHybridDenoiser, ModelConfig + + +VF_CATEGORIES = [0.1000, 0.2000, 0.3000, 0.4000, 0.5000] +MATERIAL_NAMES = ["CPP", "CHDPE", "GPP", "GHDPE"] + + +@dataclass(frozen=True) +class DiscreteMaskDiffusion: + T: int + + +class GaussianDiffusion: + def __init__(self, T: int, beta_start: float = 1e-4, beta_end: float = 2e-2, device: str = "cpu"): + self.T = int(T) + betas = torch.linspace(beta_start, beta_end, self.T, device=device) + alphas = 1.0 - betas + alpha_bar = torch.cumprod(alphas, dim=0) + self.betas = betas + self.alphas = alphas + self.sqrt_alpha_bar = torch.sqrt(alpha_bar) + self.sqrt_one_minus_alpha_bar = torch.sqrt(1.0 - alpha_bar) + self.sqrt_recip_alphas = torch.sqrt(1.0 / alphas) + + @torch.no_grad() + def p_sample_step(self, x_t: torch.Tensor, t: torch.Tensor, eps_pred: torch.Tensor) -> torch.Tensor: + beta_t = self.betas[t].view(-1, 1, 1) + sqrt_recip_alpha_t = self.sqrt_recip_alphas[t].view(-1, 1, 1) + sqrt_one_minus_a_bar = self.sqrt_one_minus_alpha_bar[t].view(-1, 1, 1) + mu = sqrt_recip_alpha_t * (x_t - (beta_t / sqrt_one_minus_a_bar.clamp_min(1e-8)) * eps_pred) + noise = torch.randn_like(x_t) + nonzero_mask = (t != 0).float().view(-1, 1, 1) + return mu + nonzero_mask * torch.sqrt(beta_t) * noise + + +@torch.no_grad() +def sample( + model: MaterialHybridDenoiser, + disc_diff_mat: DiscreteMaskDiffusion, + disc_diff_vf_category: DiscreteMaskDiffusion, + disc_diff_layer: DiscreteMaskDiffusion, + disc_diff_angle: Optional[DiscreteMaskDiffusion] = None, + cont_diff: Optional[GaussianDiffusion] = None, + cond: torch.Tensor = None, + mask_ids: Dict[str, int] = None, + device: str = "cpu", + remask_prob: float = 0.1, + use_discrete_angles: bool = True, +) -> Dict[str, torch.Tensor]: + model.eval() + B = cond.shape[0] + L = model.cfg.n_max_layer + + x_material_t = torch.full((B,), mask_ids["material"], dtype=torch.long, device=device) + x_vf_category_t = torch.full((B,), mask_ids["vf_category"], dtype=torch.long, device=device) + x_layer_t = torch.full((B, L), mask_ids["layer"], dtype=torch.long, device=device) + + if use_discrete_angles: + if disc_diff_angle is None: + raise ValueError("disc_diff_angle is required when use_discrete_angles=True") + if "angle" not in mask_ids: + raise ValueError("mask_ids must include 'angle' when use_discrete_angles=True") + x_angle_t = torch.full((B, L), mask_ids["angle"], dtype=torch.long, device=device) + T = disc_diff_angle.T + else: + if cont_diff is None: + raise ValueError("cont_diff is required when use_discrete_angles=False") + x_angle_t = torch.randn(B, L, 1, device=device) + T = cont_diff.T + + for t_int in reversed(range(T)): + t = torch.full((B,), t_int, dtype=torch.long, device=device) + outputs = model(x_material_t, x_vf_category_t, x_layer_t, x_angle_t, cond, t) + + probs_mat = F.softmax(outputs["material_logits"], dim=-1) + remask_mat = (x_material_t == mask_ids["material"]) | (torch.rand(B, device=device) < remask_prob) + if remask_mat.any(): + new_material = torch.multinomial(probs_mat[remask_mat], 1).squeeze(-1) + x_material_t = x_material_t.clone() + x_material_t[remask_mat] = new_material + + probs_vf = F.softmax(outputs["vf_category_logits"], dim=-1) + remask_vf = (x_vf_category_t == mask_ids["vf_category"]) | (torch.rand(B, device=device) < remask_prob) + if remask_vf.any(): + new_vf = torch.multinomial(probs_vf[remask_vf], 1).squeeze(-1) + x_vf_category_t = x_vf_category_t.clone() + x_vf_category_t[remask_vf] = new_vf + + if use_discrete_angles: + probs_angle = F.softmax(outputs["angle_logits"], dim=-1) # (B,L,K+1) + remask_angle = (torch.rand(B, L, device=device) < remask_prob) + masked = (x_angle_t == mask_ids["angle"]) | remask_angle + if masked.any(): + flat_probs = probs_angle.view(-1, probs_angle.size(-1))[masked.view(-1)] + new_angle = torch.multinomial(flat_probs, 1).squeeze(-1) + x_angle_t = x_angle_t.clone() + x_angle_t[masked] = new_angle + + dead_category = probs_angle.size(-1) - 1 + x_layer_t = (x_angle_t != dead_category).long() + else: + probs_layer = F.softmax(outputs["layer_logits"], dim=-1) # (B,L,2) + remask_layer = (torch.rand(B, L, device=device) < remask_prob) + masked = (x_layer_t == mask_ids["layer"]) | remask_layer + if masked.any(): + flat_probs = probs_layer.view(-1, 2)[masked.view(-1)] + new_layer = torch.multinomial(flat_probs, 1).squeeze(-1) + x_layer_t = x_layer_t.clone() + x_layer_t[masked] = new_layer + + angle_pred = outputs["angle"] + sqrt_alpha_bar_t = cont_diff.sqrt_alpha_bar[t].view(-1, 1, 1) + sqrt_one_minus_alpha_bar_t = cont_diff.sqrt_one_minus_alpha_bar[t].view(-1, 1, 1) + eps_pred = (x_angle_t - sqrt_alpha_bar_t * angle_pred) / sqrt_one_minus_alpha_bar_t.clamp_min(1e-8) + x_angle_t = cont_diff.p_sample_step(x_angle_t, t, eps_pred) + + return {"material_t": x_material_t, "vf_category_t": x_vf_category_t, "layer_t": x_layer_t, "angle_t": x_angle_t} + + +@dataclass +class ModelBundle: + model: MaterialHybridDenoiser + disc_diff_mat: DiscreteMaskDiffusion + disc_diff_vf_category: DiscreteMaskDiffusion + disc_diff_layer: DiscreteMaskDiffusion + disc_diff_angle: Optional[DiscreteMaskDiffusion] + cont_diff: Optional[GaussianDiffusion] + mask_ids: Dict[str, int] + use_discrete_angles: bool + T: int + beta_start: float + beta_end: float + angle_resolution: float + + +def _load_state_dict_safely(obj) -> Dict[str, torch.Tensor]: + if isinstance(obj, dict): + for k in ("model_state_dict", "state_dict", "model"): + if k in obj and isinstance(obj[k], dict): + return obj[k] + # If it already looks like a state_dict + if all(isinstance(v, torch.Tensor) for v in obj.values()): + return obj # type: ignore[return-value] + raise ValueError("Unrecognized checkpoint format (expected dict with model state_dict)") + + +def _install_pickle_compat_aliases() -> None: + # Old checkpoints may reference top-level `models.ModelConfig`. + sys.modules.setdefault("models", compat_models) + + +def load_model_bundle(checkpoint_dir: str, device: Optional[str] = None, angle_resolution: float = 1.0) -> ModelBundle: + cfg_path = os.path.join(checkpoint_dir, "training_config.json") + with open(cfg_path, "r") as f: + train_cfg = json.load(f) + + use_discrete_angles = bool(train_cfg.get("use_discrete_angles", True)) + model_cfg = ModelConfig(**train_cfg["model_config"]) + + if device is None: + device = "cuda" if torch.cuda.is_available() else "cpu" + + mask_ids = dict(train_cfg.get("mask_ids", {})) + # Angle category count only matters for discrete mode. We default to 7 if not present. + n_angle_categories = int(train_cfg.get("n_angle_categories", 7)) + # IMPORTANT: match training model signature exactly (cfg, mask_ids, use_discrete_angles, n_angle_categories) + model = MaterialHybridDenoiser( + model_cfg, + mask_ids=mask_ids, + use_discrete_angles=use_discrete_angles, + n_angle_categories=n_angle_categories, + ).to(device) + + # Load checkpoint (prefer best_model.pt) + ckpt_path = os.path.join(checkpoint_dir, "best_model.pt") + if not os.path.exists(ckpt_path): + ckpt_path = os.path.join(checkpoint_dir, "checkpoint_epoch_1.pt") + _install_pickle_compat_aliases() + # Some checkpoints may contain pickled objects referencing the original training module + # layout (e.g. top-level `models`). We ship a compatibility `models.py` in the Space. + # Also prefer weights-only loading when supported to avoid unpickling non-tensor objects. + try: + ckpt = torch.load(ckpt_path, map_location=device, weights_only=True) # type: ignore[call-arg] + except TypeError: + ckpt = torch.load(ckpt_path, map_location=device) + except pickle.UnpicklingError: + # PyTorch raised because weights-only loader encountered non-tensor objects + # (e.g. models.ModelConfig). We trust this checkpoint (bundled by us), so fall back. + ckpt = torch.load(ckpt_path, map_location=device, weights_only=False) # type: ignore[call-arg] + state_dict = _load_state_dict_safely(ckpt) + # Enforce exact match with checkpoint; otherwise generation can look arbitrarily bad. + model.load_state_dict(state_dict, strict=True) + + T = int(train_cfg.get("T", 100)) + beta_start = float(train_cfg.get("beta_start", 1e-4)) + beta_end = float(train_cfg.get("beta_end", 2e-2)) + + disc = DiscreteMaskDiffusion(T=T) + disc_angle = DiscreteMaskDiffusion(T=T) if use_discrete_angles else None + cont = GaussianDiffusion(T=T, beta_start=beta_start, beta_end=beta_end, device=device) if not use_discrete_angles else None + + # Some training configs omit angle mask when continuous; for discrete, define a reasonable default if missing. + if use_discrete_angles and "angle" not in mask_ids: + # categories: n_angle_categories + dead (1) -> +1 ; then mask id is last index + mask_ids["angle"] = n_angle_categories + 1 + + return ModelBundle( + model=model, + disc_diff_mat=disc, + disc_diff_vf_category=disc, + disc_diff_layer=disc, + disc_diff_angle=disc_angle, + cont_diff=cont, + mask_ids=mask_ids, + use_discrete_angles=use_discrete_angles, + T=T, + beta_start=beta_start, + beta_end=beta_end, + angle_resolution=float(angle_resolution), + ) + + +def vf_category_to_volume_fraction(vf_category: int) -> float: + vf_category = int(vf_category) + if 0 <= vf_category < len(VF_CATEGORIES): + return float(VF_CATEGORIES[vf_category]) + return float(VF_CATEGORIES[0]) + + +def postprocess_sample( + out: Dict[str, torch.Tensor], + use_discrete_angles: bool, + angle_categories_deg: Optional[np.ndarray], +) -> Tuple[str, float, list[float]]: + mat_idx = int(out["material_t"].item()) + vf_idx = int(out["vf_category_t"].item()) + mat = MATERIAL_NAMES[mat_idx] if 0 <= mat_idx < len(MATERIAL_NAMES) else f"MAT{mat_idx}" + vf = vf_category_to_volume_fraction(vf_idx) + + layer = out["layer_t"].detach().cpu().numpy()[0] + angle = out["angle_t"].detach().cpu().numpy()[0] + + if use_discrete_angles: + if angle_categories_deg is None: + raise ValueError("angle_categories_deg is required for discrete angles") + dead_category = int(len(angle_categories_deg)) + alive_mask = angle != dead_category + angle_cats = angle[alive_mask].astype(int) + angles_deg = [float(angle_categories_deg[c]) for c in angle_cats] + else: + alive_mask = layer == 1 + vals = angle[alive_mask, 0] if angle.ndim > 1 else angle[alive_mask] + angles_deg = np.rad2deg(vals).astype(np.float32).tolist() + + return mat, vf, sorted([float(a) for a in angles_deg]) diff --git a/space_lib/metadata_v5.py b/space_lib/metadata_v5.py new file mode 100644 index 0000000000000000000000000000000000000000..2e0e4dd0ff7903c3d1a6361b72dd6dafde45402d --- /dev/null +++ b/space_lib/metadata_v5.py @@ -0,0 +1,57 @@ +from __future__ import annotations + +import json +import os +from dataclasses import dataclass +from typing import Any, Dict + +import numpy as np + + +@dataclass(frozen=True) +class QuarterV5Metadata: + raw: Dict[str, Any] + coeff_min: np.ndarray + coeff_max: np.ndarray + coeff_mean: np.ndarray + coeff_std: np.ndarray + degree: int + n_relationships: int + n_conditions: int + + +def load_metadata_v5(data_dir: str) -> QuarterV5Metadata: + path = os.path.join(data_dir, "metadata.json") + with open(path, "r") as f: + raw = json.load(f) + + coeff_min = np.asarray(raw["coefficient_min"], dtype=np.float32) + coeff_max = np.asarray(raw["coefficient_max"], dtype=np.float32) + coeff_mean = np.asarray(raw["coefficient_mean"], dtype=np.float32) + coeff_std = np.asarray(raw["coefficient_std"], dtype=np.float32) + degree = int(raw.get("polynomial_degree", 3)) + n_relationships = 7 + n_conditions = int(n_relationships * degree) + return QuarterV5Metadata( + raw=raw, + coeff_min=coeff_min, + coeff_max=coeff_max, + coeff_mean=coeff_mean, + coeff_std=coeff_std, + degree=degree, + n_relationships=n_relationships, + n_conditions=n_conditions, + ) + + +def normalize_condition_v5(cond_raw_7x3: np.ndarray, meta: QuarterV5Metadata, method: str) -> np.ndarray: + x = np.asarray(cond_raw_7x3, dtype=np.float32).reshape(-1) + method = (method or "zscore").lower() + if method == "minmax": + rng = meta.coeff_max - meta.coeff_min + rng = np.where(rng == 0, 1.0, rng) + return ((x - meta.coeff_min) / rng).astype(np.float32) + if method == "zscore": + std = np.where(meta.coeff_std == 0, 1.0, meta.coeff_std) + return ((x - meta.coeff_mean) / std).astype(np.float32) + raise ValueError(f"Unknown normalization method: {method}") diff --git a/space_lib/models.py b/space_lib/models.py new file mode 100644 index 0000000000000000000000000000000000000000..b8e190ac33d1fde14f96b6df55042872066af57b --- /dev/null +++ b/space_lib/models.py @@ -0,0 +1,228 @@ +import torch +import torch.nn as nn +from typing import Dict, Tuple +from dataclasses import dataclass +import math + + +# ========================= +# Config +# ========================= + +@dataclass +class ModelConfig: + # problem sizes + n_conditions: int = 17 # true inverse-design sidebar parameter vector + n_materials: int = 4 + n_vf_categories: int = 5 # Volume fraction categories: 0.1000, 0.2000, 0.3000, 0.4000, 0.5000 + n_max_layer: int = 5 # Quarter layers (max 5 for quarter-angle dataset) + + # model architecture + d_model: int = 256 + n_heads: int = 4 + n_layers: int = 6 + dropout: float = 0.0 + + +# ========================= +# Model +# ========================= + +def timestep_embedding(t: torch.Tensor, dim: int) -> torch.Tensor: + """ + Sinusoidal timestep embedding. t: (B,) + """ + half = dim // 2 + freqs = torch.exp(-math.log(10000) * torch.arange(0, half, device=t.device) / half) + args = t.float().unsqueeze(1) * freqs.unsqueeze(0) + emb = torch.cat([torch.cos(args), torch.sin(args)], dim=1) + if dim % 2 == 1: + emb = torch.cat([emb, torch.zeros_like(emb[:, :1])], dim=1) + return emb # (B, dim) + +class SelfCrossAttnBlock(nn.Module): + def __init__(self, d_model, n_heads, dropout=0.0): + super().__init__() + self.self_attn = nn.MultiheadAttention( + d_model, n_heads, dropout=dropout, batch_first=True + ) + self.cross_attn = nn.MultiheadAttention( + d_model, n_heads, dropout=dropout, batch_first=True + ) + self.ff = nn.Sequential( + nn.Linear(d_model, 4 * d_model), + nn.SiLU(), + nn.Linear(4 * d_model, d_model), + ) + + self.ln1 = nn.LayerNorm(d_model) + self.ln2 = nn.LayerNorm(d_model) + self.ln3 = nn.LayerNorm(d_model) + + def forward(self, x, cond_tokens, key_padding_mask=None): + """ + x: (B, N, d) <- material + vf_category + angle tokens + cond_tokens:(B, M, d) <- condition tokens (M = n_conditions) + key_padding_mask: (B, N) optional padding mask (True = mask out, False = keep) + """ + # self-attention (within tokens) + x = self.ln1(x + self.self_attn(x, x, x, key_padding_mask=key_padding_mask)[0]) + + # cross-attention (tokens attend to conditions) + x = self.ln2(x + self.cross_attn(x, cond_tokens, cond_tokens)[0]) + + # feed-forward + x = self.ln3(x + self.ff(x)) + return x + +class MaterialHybridDenoiser(nn.Module): + """ + Inputs: + material_t: (B,) in [0..n_materials-1] or MASK + vf_category_t: (B,) in [0..4] volume fraction category or MASK + layer_t: (B,L) in {0,1} or MASK + angle_t: (B,L) discrete category indices [0..n_angle_categories-1] or MASK (if use_discrete_angles) + OR (B,L,1) continuous (if not use_discrete_angles) + When discrete: category n_angle_categories = dead layer, n_angle_categories+1 = MASK + cond: (B,C) continuous, C = n_conditions + t: (B,) timestep + + Outputs: + material logits: (B, n_materials) + vf_category_logits: (B, 5) + angle_logits: (B,L,n_angle_categories+1) # discrete angle categories + dead (if use_discrete_angles) + OR angle: (B,L,1) # angle in radians (if not use_discrete_angles) + """ + def __init__(self, cfg: ModelConfig, mask_ids: Dict[str, int], use_discrete_angles: bool = True, n_angle_categories: int = 7): + super().__init__() + self.cfg = cfg + self.L = cfg.n_max_layer + d = cfg.d_model + self.mask_ids = mask_ids + self.use_discrete_angles = use_discrete_angles + self.n_angle_categories = n_angle_categories + + # +1 to include mask token for material + self.material_emb = nn.Embedding(cfg.n_materials + 1, d) + # vf_category: 5 categories (0-4) plus mask; we allocate 6 + self.vf_category_emb = nn.Embedding(cfg.n_vf_categories + 1, d) + + if use_discrete_angles: + # Category n_angle_categories = dead layer, n_angle_categories+1 = mask token + self.angle_emb = nn.Embedding(n_angle_categories + 2, d) + self.layer_emb = None + else: + # layer token: {MASK, 0, 1} => 3 (only needed for continuous angles) + self.layer_emb = nn.Embedding(3, d) + self.angle_in = nn.Linear(1, d) + + # Condition projection: each scalar condition coefficient gets its own Linear(1, d) + # n_conditions = 7 * degree + self.cond_proj = nn.ModuleList([ + nn.Linear(1, d) for _ in range(cfg.n_conditions) + ]) + + self.blocks = nn.ModuleList([ + SelfCrossAttnBlock(d, cfg.n_heads, cfg.dropout) + for _ in range(cfg.n_layers) + ]) + + # Positional embeddings: pos 0 = material, pos 1 = vf_category, pos 2..2+L-1 = layers + self.pos_emb = nn.Embedding(2 + cfg.n_max_layer, d) + + self.t_proj = nn.Linear(d, d) + + enc_layer = nn.TransformerEncoderLayer( + d_model=d, + nhead=cfg.n_heads, + dropout=cfg.dropout, + batch_first=True, + ) + self.encoder = nn.TransformerEncoder(enc_layer, num_layers=cfg.n_layers) + self.ln = nn.LayerNorm(d) + + self.material_head = nn.Linear(d, cfg.n_materials) + self.vf_category_head = nn.Linear(d, cfg.n_vf_categories) + if use_discrete_angles: + # n_angle_categories for angles + 1 for dead layer + self.angle_head = nn.Linear(d, n_angle_categories + 1) + self.layer_head = None + else: + self.layer_head = nn.Linear(d, 2) # alive/dead + self.angle_head = nn.Linear(d, 1) + + def forward(self, material_t, vf_category_t, layer_t, angle_t, cond, t): + B, L = layer_t.shape + assert L == self.L + + # Project conditions if provided as raw scalars (B, C) + if cond.dim() == 2: + cond_list = [] + for i in range(cond.shape[1]): + cond_list.append(self.cond_proj[i](cond[:, i:i+1].unsqueeze(-1))) # (B, 1, d) + cond = torch.cat(cond_list, dim=1) # (B, C, d) + + # global tokens as a 2-token "prefix" + g_mat = self.material_emb(material_t).unsqueeze(1) # (B,1,d) + g_vf = self.vf_category_emb(vf_category_t).unsqueeze(1) # (B,1,d) + + # per-layer tokens + if self.use_discrete_angles: + layer_h = self.angle_emb(angle_t) # (B, L, d) + else: + layer_h = self.layer_emb(layer_t) + self.angle_in(angle_t) # (B,L,d) + + h = torch.cat([g_mat, g_vf, layer_h], dim=1) # (B, 2+L, d) + + # Add positional embeddings to entire sequence + pos_indices = torch.arange(2 + self.L, device=h.device) # (2+L,) + h = h + self.pos_emb(pos_indices).unsqueeze(0) # (B, 2+L, d) + + # add timestep + t_emb = timestep_embedding(t, h.size(-1)) # (B,d) + h = h + self.t_proj(t_emb).unsqueeze(1) + + # Create key padding mask to enforce dead tokens are at the end + key_padding_mask = None + if self.use_discrete_angles: + dead_category = self.n_angle_categories + is_dead = (angle_t == dead_category) # (B, L) + + first_dead_pos = torch.zeros(B, dtype=torch.long, device=angle_t.device) + for b in range(B): + dead_positions = torch.where(is_dead[b])[0] + if len(dead_positions) > 0: + first_dead_pos[b] = dead_positions[0].item() + 2 # +2 for global tokens offset + else: + first_dead_pos[b] = 2 + L # No dead tokens + + N = 2 + L + key_padding_mask = torch.zeros(B, N, dtype=torch.bool, device=h.device) + for b in range(B): + first_invalid = first_dead_pos[b].item() + if first_invalid < 2 + L: + key_padding_mask[b, first_invalid:] = True + key_padding_mask[b, :2] = False + + for block in self.blocks: + h = block(h, cond, key_padding_mask=key_padding_mask) + + h = self.ln(h) + + if self.use_discrete_angles: + angle_logits = self.angle_head(h[:, 2:]) # (B, L, n_angle_categories + 1) + out = { + "material_logits": self.material_head(h[:, 0]), # (B, n_materials) + "vf_category_logits": self.vf_category_head(h[:, 1]), # (B, 5) + "angle_logits": angle_logits, # (B,L,n_angle_categories+1) + } + else: + angle_raw = self.angle_head(h[:, 2:]) # (B,L,1) + angle = torch.sigmoid(angle_raw) * (math.pi / 2) # (B,L,1) in radians + out = { + "material_logits": self.material_head(h[:, 0]), # (B, n_materials) + "vf_category_logits": self.vf_category_head(h[:, 1]), # (B, 5) + "layer_logits": self.layer_head(h[:, 2:]), # (B,L,2) + "angle": angle, # (B,L,1) in radians + } + return out diff --git a/space_lib/plots_v5.py b/space_lib/plots_v5.py new file mode 100644 index 0000000000000000000000000000000000000000..279673b37b0b4078019186c1de2f954cba9c0214 --- /dev/null +++ b/space_lib/plots_v5.py @@ -0,0 +1,281 @@ +from __future__ import annotations + +from typing import Dict, Optional, Tuple + +import matplotlib + +matplotlib.use("Agg") +import matplotlib.pyplot as plt +import numpy as np + +from .cubic_curves import ( + EPS33_ROW, + LATERAL_ROW, + MODE_TO_ROW, + default_x_for_mode, + evaluate_cubic_no_intercept, + fit_cubic_no_intercept, +) + + +def _set_axis_limits( + ax: plt.Axes, + y: np.ndarray, + *, + force_min: Optional[float] = None, + force_max: Optional[float] = None, + min_floor: Optional[float] = None, + max_ceiling: Optional[float] = None, + pad_frac: float = 0.2, +) -> None: + y = np.asarray(y, dtype=np.float32).reshape(-1) + if y.size == 0: + return + y_min = float(np.min(y)) + y_max = float(np.max(y)) + if force_min is not None: + y_min = min(y_min, float(force_min)) + if force_max is not None: + y_max = max(y_max, float(force_max)) + if min_floor is not None: + y_min = min(y_min, float(min_floor)) + if max_ceiling is not None: + y_max = max(y_max, float(max_ceiling)) + span = y_max - y_min + pad = span * pad_frac if span > 0 else max(abs(y_max), abs(y_min), 1.0) * 0.1 + bottom = y_min - pad + top = y_max + pad + if force_min is not None: + bottom = float(force_min) + if force_max is not None: + top = float(force_max) + ax.set_ylim(bottom, top) + + +def plot_single_curve(coeffs: np.ndarray, mode: str, title: str, ylabel: str) -> plt.Figure: + x = default_x_for_mode(mode) + y = evaluate_cubic_no_intercept(coeffs, x) + fig, ax = plt.subplots(figsize=(3.2, 2.5)) + ax.plot(x, y, color="k", linewidth=2) + ax.set_title(title) + ax.set_xlabel("strain") + ax.set_ylabel(ylabel) + ax.grid(True, alpha=0.25) + fig.tight_layout() + return fig + + +def plot_required_curves(cond_coeffs_7x3: np.ndarray) -> plt.Figure: + cond = np.asarray(cond_coeffs_7x3, dtype=np.float32).reshape(7, 3) + fig, axes = plt.subplots(3, 3, figsize=(14, 12)) + modes = ["11", "22", "12"] + for col, mode in enumerate(modes): + x = default_x_for_mode(mode) + stress_row = MODE_TO_ROW[mode] + axes[0, col].plot(x, evaluate_cubic_no_intercept(cond[stress_row], x), color="k", linewidth=2) + axes[0, col].set_title(f"Mode {mode} stress") + axes[0, col].set_xlabel("strain") + axes[0, col].set_ylabel("stress (MPa)") + axes[0, col].grid(True, alpha=0.25) + + if mode in ("11", "22"): + lat_row = int(LATERAL_ROW[mode]) + e33_row = int(EPS33_ROW[mode]) + axes[1, col].plot(x, evaluate_cubic_no_intercept(cond[lat_row], x), color="k", linewidth=2) + axes[1, col].set_title(f"Mode {mode} lateral") + axes[1, col].set_xlabel("strain") + axes[1, col].set_ylabel("lateral strain") + axes[1, col].grid(True, alpha=0.25) + + axes[2, col].plot(x, evaluate_cubic_no_intercept(cond[e33_row], x), color="k", linewidth=2) + axes[2, col].set_title(f"Mode {mode} eps33") + axes[2, col].set_xlabel("strain") + axes[2, col].set_ylabel("eps33") + axes[2, col].grid(True, alpha=0.25) + else: + axes[1, col].axis("off") + axes[2, col].axis("off") + + fig.tight_layout() + return fig + + +def plot_required_curves_from_series(curves: Dict[str, np.ndarray]) -> plt.Figure: + fig, axes = plt.subplots(3, 3, figsize=(14, 12)) + + axes[0, 0].plot(curves["eps11"], curves["sig11_mpa"], color="k", linewidth=2) + axes[0, 0].set_title("Mode 11 stress") + axes[0, 0].set_xlabel("strain") + axes[0, 0].set_ylabel("stress (MPa)") + axes[0, 0].grid(True, alpha=0.25) + _set_axis_limits(axes[0, 0], curves["sig11_mpa"]) + + axes[1, 0].plot(curves["eps11"], curves["eps22_from_eps11"], color="k", linewidth=2) + axes[1, 0].set_title("Mode 11 lateral") + axes[1, 0].set_xlabel("strain") + axes[1, 0].set_ylabel("lateral strain") + axes[1, 0].grid(True, alpha=0.25) + _set_axis_limits(axes[1, 0], curves["eps22_from_eps11"], min_floor=-0.01, max_ceiling=0.0, pad_frac=0.0) + + axes[2, 0].plot(curves["eps11"], curves["eps33_from_eps11"], color="k", linewidth=2) + axes[2, 0].set_title("Mode 11 eps33") + axes[2, 0].set_xlabel("strain") + axes[2, 0].set_ylabel("eps33") + axes[2, 0].grid(True, alpha=0.25) + _set_axis_limits(axes[2, 0], curves["eps33_from_eps11"]) + + axes[0, 1].plot(curves["eps22"], curves["sig22_mpa"], color="k", linewidth=2) + axes[0, 1].set_title("Mode 22 stress") + axes[0, 1].set_xlabel("strain") + axes[0, 1].set_ylabel("stress (MPa)") + axes[0, 1].grid(True, alpha=0.25) + _set_axis_limits(axes[0, 1], curves["sig22_mpa"]) + + axes[1, 1].plot(curves["eps22"], curves["eps11_from_eps22"], color="k", linewidth=2) + axes[1, 1].set_title("Mode 22 lateral") + axes[1, 1].set_xlabel("strain") + axes[1, 1].set_ylabel("lateral strain") + axes[1, 1].grid(True, alpha=0.25) + _set_axis_limits(axes[1, 1], curves["eps11_from_eps22"], min_floor=-0.01, max_ceiling=0.0, pad_frac=0.0) + + axes[2, 1].plot(curves["eps22"], curves["eps33_from_eps22"], color="k", linewidth=2) + axes[2, 1].set_title("Mode 22 eps33") + axes[2, 1].set_xlabel("strain") + axes[2, 1].set_ylabel("eps33") + axes[2, 1].grid(True, alpha=0.25) + _set_axis_limits(axes[2, 1], curves["eps33_from_eps22"]) + + axes[0, 2].plot(curves["eps12"], curves["sig12_mpa"], color="k", linewidth=2) + axes[0, 2].set_title("Mode 12 stress") + axes[0, 2].set_xlabel("strain") + axes[0, 2].set_ylabel("stress (MPa)") + axes[0, 2].grid(True, alpha=0.25) + _set_axis_limits(axes[0, 2], curves["sig12_mpa"]) + axes[1, 2].axis("off") + axes[2, 2].axis("off") + + fig.tight_layout() + return fig + + +def plot_condition_and_simulations_v5( + cond_coeffs_7x3: np.ndarray, + simulations_by_design: Dict[int, Dict[str, Dict[str, np.ndarray]]], +) -> plt.Figure: + cond = np.asarray(cond_coeffs_7x3, dtype=np.float32).reshape(7, 3) + fig, axes = plt.subplots(3, 3, figsize=(14, 12)) + modes = ["11", "22", "12"] + colors = ["b", "c", "m", "g", "r"] + + for col, mode in enumerate(modes): + x_cond = default_x_for_mode(mode) + stress_ys = [evaluate_cubic_no_intercept(cond[MODE_TO_ROW[mode]], x_cond)] + lateral_ys = [] + eps33_ys = [] + x_min, x_max = None, None + for _, sim in sorted(simulations_by_design.items()): + if mode in sim: + x = sim[mode]["strain"] + x_min = float(np.min(x)) + x_max = float(np.max(x)) + break + stress_row = MODE_TO_ROW[mode] + axes[0, col].plot( + x_cond, + evaluate_cubic_no_intercept(cond[stress_row], x_cond), + color="k", + linewidth=2, + label="Condition", + ) + + if mode in ("11", "22"): + lat_row = int(LATERAL_ROW[mode]) + e33_row = int(EPS33_ROW[mode]) + lateral_ys.append(evaluate_cubic_no_intercept(cond[lat_row], x_cond)) + eps33_ys.append(evaluate_cubic_no_intercept(cond[e33_row], x_cond)) + axes[1, col].plot( + x_cond, + lateral_ys[-1], + color="k", + linewidth=2, + label="Condition", + ) + axes[2, col].plot( + x_cond, + eps33_ys[-1], + color="k", + linewidth=2, + label="Condition", + ) + else: + axes[1, col].axis("off") + axes[2, col].axis("off") + + for idx, (design_idx, sim) in enumerate(sorted(simulations_by_design.items(), key=lambda kv: kv[0])): + if mode not in sim: + continue + color = colors[idx % len(colors)] + data = sim[mode] + strain = np.asarray(data["strain"], dtype=np.float32) + stress = np.asarray(data["stress"], dtype=np.float32) + stress_ys.append(stress) + axes[0, col].plot([], [], color=color, linewidth=2, label=f"Gen {design_idx}") + axes[0, col].scatter(strain, stress, color=color, s=22, alpha=0.85, label="_nolegend_") + stress_coeffs = fit_cubic_no_intercept(strain, stress, degree=3) + if stress_coeffs is not None: + x_sim = np.linspace(float(np.min(strain)), float(np.max(strain)), 200, dtype=np.float32) + axes[0, col].plot(x_sim, evaluate_cubic_no_intercept(stress_coeffs, x_sim), color=color, linewidth=2, alpha=0.9, label="_nolegend_") + + if mode in ("11", "22") and data.get("lateral") is not None: + lateral = np.asarray(data["lateral"], dtype=np.float32) + lateral_ys.append(lateral) + axes[1, col].plot([], [], color=color, linewidth=2, label=f"Gen {design_idx}") + axes[1, col].scatter(strain, lateral, color=color, s=22, alpha=0.85, label="_nolegend_") + lat_coeffs = fit_cubic_no_intercept(strain, lateral, degree=3) + if lat_coeffs is not None: + axes[1, col].plot(x_sim, evaluate_cubic_no_intercept(lat_coeffs, x_sim), color=color, linewidth=2, alpha=0.9, label="_nolegend_") + + if mode in ("11", "22") and data.get("eps33") is not None: + eps33 = np.asarray(data["eps33"], dtype=np.float32) + eps33_ys.append(eps33) + axes[2, col].plot([], [], color=color, linewidth=2, label=f"Gen {design_idx}") + axes[2, col].scatter(strain, eps33, color=color, s=22, alpha=0.85, label="_nolegend_") + e33_coeffs = fit_cubic_no_intercept(strain, eps33, degree=3) + if e33_coeffs is not None: + axes[2, col].plot(x_sim, evaluate_cubic_no_intercept(e33_coeffs, x_sim), color=color, linewidth=2, alpha=0.9, label="_nolegend_") + + if x_min is None or x_max is None or x_max <= x_min: + x_min = float(np.min(x_cond)) + x_max = float(np.max(x_cond)) + else: + x_min = min(float(np.min(x_cond)), x_min) + x_max = max(float(np.max(x_cond)), x_max) + axes[0, col].set_xlim(x_min, x_max) + if mode in ("11", "22"): + axes[1, col].set_xlim(x_min, x_max) + axes[2, col].set_xlim(x_min, x_max) + + axes[0, col].set_title(f"Mode {mode} stress") + axes[0, col].set_xlabel("strain") + axes[0, col].set_ylabel("stress (MPa)") + axes[0, col].grid(True, alpha=0.25) + axes[0, col].legend(fontsize=8) + _set_axis_limits(axes[0, col], np.concatenate(stress_ys)) + + if mode in ("11", "22"): + axes[1, col].set_title(f"Mode {mode} lateral") + axes[1, col].set_xlabel("strain") + axes[1, col].set_ylabel("lateral strain") + axes[1, col].grid(True, alpha=0.25) + axes[1, col].legend(fontsize=8) + _set_axis_limits(axes[1, col], np.concatenate(lateral_ys), min_floor=-0.01, max_ceiling=0.0, pad_frac=0.0) + + axes[2, col].set_title(f"Mode {mode} eps33") + axes[2, col].set_xlabel("strain") + axes[2, col].set_ylabel("eps33") + axes[2, col].grid(True, alpha=0.25) + axes[2, col].legend(fontsize=8) + _set_axis_limits(axes[2, col], np.concatenate(eps33_ys)) + + fig.tight_layout() + return fig diff --git a/space_lib/simulate.py b/space_lib/simulate.py new file mode 100644 index 0000000000000000000000000000000000000000..63541211f6c6ffd4ece361ce39e1d99a20a3c540 --- /dev/null +++ b/space_lib/simulate.py @@ -0,0 +1,99 @@ +from __future__ import annotations + +import importlib.util +import os +import sys +from pathlib import Path +from typing import Dict, List + +import numpy as np + + +def _default_data_generation_dir() -> Path: + env = os.environ.get("MG_QUARTER_DATA_GEN_DIR") + if env: + return Path(env).resolve() + return (Path(__file__).resolve().parent.parent / "assets" / "quarter_sim").resolve() + + +def _import_module_from_path(module_name: str, path: Path): + spec = importlib.util.spec_from_file_location(module_name, path) + module = importlib.util.module_from_spec(spec) + assert spec and spec.loader + spec.loader.exec_module(module) + return module + + +def format_vol_fraction(vf: float) -> str: + return f"{float(vf):.4f}" + + +def simulate_instances( + *, + curve_dir: str, + mat_type: str, + vf: float, + quarter_angles: List[float], + instances: List[int], + num_output_points: int = 20, +) -> Dict[int, Dict[str, Dict[str, np.ndarray]]]: + data_gen_dir = _default_data_generation_dir() + if not data_gen_dir.exists(): + raise FileNotFoundError(f"Quarter data-generation directory not found: {data_gen_dir}") + + if str(data_gen_dir) not in sys.path: + sys.path.insert(0, str(data_gen_dir)) + + gen_mod = _import_module_from_path("quarter_gen_v2", data_gen_dir / "generate_data_mp_version_2.py") + lam2 = _import_module_from_path("quarter_lam2", data_gen_dir / "lam2.py") + + curve_dir_path = Path(curve_dir).resolve() + if not curve_dir_path.exists(): + raise FileNotFoundError(f"curve_dir does not exist: {curve_dir_path}") + + vf_str = format_vol_fraction(vf) + prefix = f"{mat_type}_{vf_str}" + + original_curve_dir = lam2.CURVE_DIR + lam2.CURVE_DIR = curve_dir_path + try: + mat = lam2.load_ud_material_from_files(prefix) + finally: + lam2.CURVE_DIR = original_curve_dir + + full_angles = list(gen_mod.build_full_from_quarter_angles([float(a) for a in quarter_angles])) + + out: Dict[int, Dict[str, Dict[str, np.ndarray]]] = {} + for inst in instances: + sim_modes: Dict[str, Dict[str, np.ndarray]] = {} + for mode in ("11", "22", "12"): + try: + ex, sx, ey, _gxy, ezz, _g23, _g13, e11 = gen_mod.run_simulation_with_mat(prefix, full_angles, mode, mat) + if len(ex) < 2: + continue + x_out = np.linspace(float(ex[0]), float(ex[-1]), int(num_output_points), dtype=np.float32) + sx_out = np.interp(x_out, ex, sx / 1e6).astype(np.float32) + if mode == "11": + lateral = np.interp(x_out, ex, ey).astype(np.float32) + eps33 = np.interp(x_out, ex, ezz).astype(np.float32) + elif mode == "22": + lateral = np.interp(x_out, ex, e11).astype(np.float32) + eps33 = np.interp(x_out, ex, ezz).astype(np.float32) + else: + lateral = None + eps33 = None + + sim_modes[mode] = { + "strain": x_out, + "stress": sx_out, + "lateral": lateral, + "eps33": eps33, + } + except Exception: + continue + if sim_modes: + out[int(inst)] = sim_modes + + if not out: + raise RuntimeError(f"No simulations succeeded for {mat_type} vf={vf_str} angles={quarter_angles}") + return out