from __future__ import annotations from typing import List, Tuple, Dict import argparse, math, numpy as np, os, pickle import matplotlib.pyplot as plt import matplotlib.ticker as mtick from scipy.optimize import curve_fit from multiprocessing import Pool, cpu_count from pathlib import Path import squish.ordered as order from squish import Simulation, DomainParams from squish.common import OUTPUT_DIR def order_process(domain: DomainParams) -> Tuple[float, float, float]: energies, isoparams = [], [] configs = order.configurations(domain) for config in configs: rbar = order.avg_radius(domain, config) area = domain.w * domain.h / domain.n energies.append( 2 * domain.w * domain.h + 2 * math.pi * domain.n * (domain.r ** 2 - 2 * domain.r * rbar) ) isoparams.append(math.pi * rbar ** 2 / area) return domain.w, min(energies), max(energies), min(isoparams), max(isoparams) def get_ordered_energies(orig_domain: DomainParams, widths: np.ndarray) -> Dict: data = {} domains = [] for w in widths: aspect = w domains.append( DomainParams( orig_domain.n, math.sqrt(orig_domain.n * aspect), math.sqrt(orig_domain.n / aspect), orig_domain.r, ) ) # domains = [ # DomainParams(orig_domain.n, w, orig_domain.h, orig_domain.r) for w in widths # ] with Pool(cpu_count()) as pool: energy_mins, energy_maxes, isoparam_mins, isoparam_maxes = {}, {}, {}, {} for i, res in enumerate(pool.imap_unordered(order_process, domains)): energy_mins[res[0]] = res[1] energy_maxes[res[0]] = res[2] isoparam_mins[res[0]] = res[3] isoparam_maxes[res[0]] = res[4] hashes = int(21 * i / len(widths)) print( f'Generating at width {res[0]:.02f}... |{"#"*hashes}{" "*(20-hashes)}|' + f" {i+1}/{len(widths)} completed.", flush=True, end="\r", ) print(flush=True) data["energy_min"] = list([x[1] for x in sorted(energy_mins.items())]) data["energy_max"] = list([x[1] for x in sorted(energy_maxes.items())]) data["isoparam_min"] = list([x[1] for x in sorted(isoparam_mins.items())]) data["isoparam_max"] = list([x[1] for x in sorted(isoparam_maxes.items())]) return data def eq_file_process(file: Path) -> Tuple[float, List[float], List[float]]: sim, frames = Simulation.load(file) alls = [] for frame_info in frames: alls.append( [ frame_info["energy"], np.var(frame_info["stats"]["avg_radius"]) <= 1e-8, np.count_nonzero(frame_info["stats"]["site_edge_count"] != 6), sum(frame_info["stats"]["site_energies"][: sim.domain.n]), ] ) sim, frames = Simulation.load(file) sim.frames = list(frames) counts = sim.get_distinct() distincts = [] for j, frame_info in enumerate(sim.frames): distincts.append( [ frame_info["energy"], np.var(frame_info["stats"]["avg_radius"]) <= 1e-8, np.count_nonzero(frame_info["stats"]["site_edge_count"] != 6), sum(frame_info["stats"]["site_energies"][: sim.domain.n]), counts[j], ] ) return sim.domain.w / sim.domain.h, alls, distincts def get_equilibria_data(filepath: Path) -> Tuple[Dict, numpy.ndarray, DomainParams]: data = {"all": {}, "distinct": {}} files = list(Path(filepath).iterdir()) with Pool(cpu_count()) as pool: for i, res in enumerate(pool.imap_unordered(eq_file_process, files)): data["all"][res[0]] = res[1] data["distinct"][res[0]] = res[2] hashes = int(21 * i / len(files)) print( f'Loading simulations... |{"#"*hashes}{" "*(20-hashes)}|' + f" {i+1}/{len(files)} simulations loaded.", flush=True, end="\r", ) print(flush=True) sim, frames = Simulation.load(files[0]) widths = np.asarray(sorted(data["all"])) domain = DomainParams(sim.domain.n, widths[-1], sim.domain.h, sim.domain.r) return data, widths, domain def probability_of_disorder(data, widths, domain): fig, ax = plt.subplots(figsize=(16, 8)) all_disorder_count = [] for width in widths: equal_shape = list([c[1] for c in data["all"][width]]) all_disorder_count.append( 100 * equal_shape.count(False) / len(data["all"][width]) ) return all_disorder_count def excess_energy(data, widths, order_data, domain): fig, ax = plt.subplots(figsize=(16, 8)) ordered_energies, unordered_energies = [], [] for width in widths: ordered_energies.append([c[0] for c in data["distinct"][width] if c[1]]) unordered_energies.append([c[0] for c in data["distinct"][width] if not c[1]]) for i in range(len(order_data["energy_min"])): ordered_energies[i].append(order_data["energy_min"][i]) ordered_energies[i].append(order_data["energy_max"][i]) min_order = np.asarray([min(width) for width in ordered_energies]) max_order = np.asarray([max(width) for width in ordered_energies]) min_unorder = np.asarray([min(width) for width in unordered_energies]) max_unorder = np.asarray([max(width) for width in unordered_energies]) return min_order - min_unorder def sigmoid(x, x0, k): return 100 / (1 + np.exp(-k * (x - x0))) def main(): # Loading arguments. parser = argparse.ArgumentParser("Outputs width search data into diagrams") parser.add_argument( "sims_path", metavar="path/to/data", help="folder that contains simulation files of all searches for all N.", ) parser.add_argument( "-q", "--quiet", dest="quiet", action="store_true", default=False, help="suppress all normal output", ) args = parser.parse_args() fig_folder = OUTPUT_DIR fig_folder.mkdir(exist_ok=True) store = Path(args.sims_path) / "EEvsPoD.pkl" if store.is_file(): with open(store, "rb") as f: horiz, vert = pickle.load(f) else: horiz = [] vert = [] for file in Path(args.sims_path).iterdir(): # Obtain data from simulation files and generate single shape data. data, widths, domain = get_equilibria_data(file) order_data = get_ordered_energies(domain, widths) vert.append(probability_of_disorder(data, widths, domain)) horiz.append(excess_energy(data, widths, order_data, domain)) horiz, vert = np.concatenate(horiz), np.concatenate(vert) with open(store, "wb") as f: pickle.dump((horiz, vert), f, pickle.HIGHEST_PROTOCOL) fig, ax = plt.subplots(figsize=(10, 10)) for i in range(2): ax.scatter( horiz[i * 141 : (i + 1) * 141], vert[i * 141 : (i + 1) * 141], alpha=0.5, color=f"C{i}", s=5, ) start, end = ax.get_xlim() # popt, pcov = curve_fit(sigmoid, horiz, vert) # x = np.linspace(start, end, 100) # y = sigmoid(x, *popt) # y = sigmoid(x, -1.35, 3) # ax.plot(x, y, color="C1") plt.subplots_adjust(0.1, 0.1, 0.97, 0.93) ax.set_xticks(np.linspace(start, end, 10)) ax.set_yticks(np.arange(0, 105, 5)) ax.grid() ax.yaxis.set_major_formatter(mtick.PercentFormatter()) ax.title.set_text("Excess Energy Difference vs. PoD") ax.set_xlabel("Excess Energy Difference") ax.set_ylabel("Probability of Disorder") fig.savefig(OUTPUT_DIR / "Energy Diff and Probability") return # with open("testing.pkl", "rb") as f: # disorder_dict = pickle.load(f) # widths = np.linspace(3.0, 10.0, 141) # min_n, max_n = 60, 80 disorder_dict = {} for file in Path(args.sims_path).iterdir(): sim_data, widths, domain = get_equilibria_data(file) disorder_count = [] for width in widths: equal_shape = list([c[1] for c in sim_data["all"][width]]) disorder_count.append( 100 * equal_shape.count(False) / len(sim_data["all"][width]) ) disorder_dict[domain.n] = disorder_count min_n, max_n = min(disorder_dict), max(disorder_dict) filepath = f"Disorder Heatmap N{min_n}-{max_n}" # with open("testing.pkl", "wb") as f: # pickle.dump(disorder_dict, f, pickle.HIGHEST_PROTOCOL) disorder_arr = np.zeros((max_n - min_n + 1, len(widths))) for key, value in disorder_dict.items(): disorder_arr[key - min_n] = np.asarray(value) fig, ax = plt.subplots(figsize=(12, 8)) extent = [min(widths), max(widths), min_n, max_n + 1] ax.imshow( disorder_arr, cmap="plasma", interpolation="nearest", aspect="auto", extent=extent, ) ax.invert_xaxis() ax.set_xticks([round(w, 2) for w in widths[::-2]]) ax.set_xticklabels(ax.get_xticks(), rotation=90) ax.set_yticks(list(range(min_n, max_n + 1))) plt.subplots_adjust(0.07, 0.12, 0.97, 0.9) ax.title.set_text(filepath) ax.set_xlabel("Width") ax.set_ylabel("Number of Sites") fig.savefig(OUTPUT_DIR / filepath) print(f"Wrote to {OUTPUT_DIR / filepath}.") if __name__ == "__main__": os.environ["QT_LOGGING_RULES"] = "*=false" try: main() except KeyboardInterrupt: print("Program terminated by user.")