493 lines
19 KiB
Python
493 lines
19 KiB
Python
"""VisPy 演示：加载预计算轨迹数据，驱动小球运动动画。
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计算与显示完全分离：
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1. 先运行 compute.py → 生成 output/trajectory.txt（全量 NT 步轨迹）
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2. 再运行 sample.py → 从 output/trajectory.txt 抽帧生成 output/display.txt
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3. 本文件加载 output/display.txt，按帧播放动画
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用法：
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python draw.py # 使用 dynamics 根目录下的 output/
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python draw.py examples/case01/output # 指定案例输出目录
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"""
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import numpy as np
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import os
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import sys
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from vispy import app, scene
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from vispy.visuals.transforms import STTransform
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sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
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import compute
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# ===========================================================================
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# 加载预计算轨迹
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# ===========================================================================
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script_dir = os.path.dirname(os.path.abspath(__file__))
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if len(sys.argv) > 1:
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# 用户指定了输出目录
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output_dir = os.path.abspath(sys.argv[1])
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else:
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output_dir = compute.get_output_dir(script_dir)
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os.environ["DYNAMICS_OUTPUT_DIR"] = output_dir
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disp_path = os.path.join(output_dir, "display.txt")
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if not os.path.exists(disp_path):
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raise FileNotFoundError(
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f"找不到 display.txt！\n"
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f"期望路径: {disp_path}\n"
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f"请先运行 compute.py 计算轨迹，再运行 sample.py 生成显示数组。\n"
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f"用法: python draw.py [案例输出目录]"
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)
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disp_data = compute.load_text_data(disp_path)
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# 单原子数据（plot_atom：用于信息显示）
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DISP_X = disp_data["disp_x"]
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DISP_Y = disp_data["disp_y"]
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DISP_Z = disp_data["disp_z"]
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DISP_VX = disp_data["disp_vx"]
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DISP_VY = disp_data["disp_vy"]
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DISP_VZ = disp_data["disp_vz"]
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# 全原子数据（用于多球绘制）
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DISP_ALL_X = disp_data["disp_all_x"] # (n_frames, n_atoms)
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DISP_ALL_Y = disp_data["disp_all_y"]
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DISP_ALL_Z = disp_data["disp_all_z"]
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DISP_ALL_VX = disp_data["disp_all_vx"]
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DISP_ALL_VY = disp_data["disp_all_vy"]
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DISP_ALL_VZ = disp_data["disp_all_vz"]
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DISP_T = disp_data["disp_t"]
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DISP_STEP = disp_data["disp_step"]
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N_FRAMES = int(disp_data["n_frames"])
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NT = int(disp_data["NT"])
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DT = float(disp_data["DT"])
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NSTEP = int(disp_data["NSTEP"])
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# 原子信息
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ATOM_IDS = disp_data.get("atom_ids", np.array([1]))
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ATOM_RADII = disp_data.get("atom_radii", np.array([float(disp_data["ball_radius"])]))
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N_ATOMS = len(ATOM_IDS)
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PLOT_ATOM_ROW = int(disp_data.get("plot_atom_row", 0))
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PLOT_ATOM_ID = int(disp_data.get("plot_atom_id", ATOM_IDS[0]))
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BOND_PAIRS = disp_data.get("bond_pairs", [])
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if N_FRAMES <= 0:
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raise ValueError(
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"output/display.txt 中没有可播放的帧，请检查 sample_start/sample_end/NSTEP 配置。")
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# 保留模拟边界常量（用于场景缩放、相机等），从 output/display.txt 中读取
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X_MIN = float(disp_data["X_MIN"]); X_MAX = float(disp_data["X_MAX"])
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Y_MIN = float(disp_data["Y_MIN"]); Y_MAX = float(disp_data["Y_MAX"])
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Z_MIN = float(disp_data["Z_MIN"]); Z_MAX = float(disp_data["Z_MAX"])
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X0 = float(disp_data["X0"]); Y0 = float(disp_data["Y0"]); Z0 = float(disp_data["Z0"])
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raw_alpha = disp_data["alpha"]
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if isinstance(raw_alpha, (list, tuple, np.ndarray)):
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alpha_list = [float(a) for a in raw_alpha]
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if len(alpha_list) != 6:
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raise ValueError(f"alpha 数组长度须为 6，实际为 {len(alpha_list)}")
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else:
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alpha_list = [float(raw_alpha)] * 6
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# 绘图参数
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ball_radius = float(disp_data["ball_radius"])
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ball_color_r = float(disp_data["ball_color_r"])
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ball_color_g = float(disp_data["ball_color_g"])
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ball_color_b = float(disp_data["ball_color_b"])
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box_color_r = float(disp_data["box_color_r"])
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box_color_g = float(disp_data["box_color_g"])
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box_color_b = float(disp_data["box_color_b"])
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# ===========================================================================
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# 图形界面无关的几何参数（不参与物理计算，仅用于场景外观）
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# ===========================================================================
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info_margin = 36
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axis_length = 10.0
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initial_camera = {
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"distance": 40.0,
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"elevation": 0,
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"azimuth": 0,
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"center": (0, 0, 0),
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}
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# ===========================================================================
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# 创建画布与相机
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# ===========================================================================
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canvas = scene.SceneCanvas(
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keys="interactive",
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size=(1000, 700),
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bgcolor=(0.08, 0.08, 0.10, 1.0),
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show=True,
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)
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view = canvas.central_widget.add_view()
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view.camera = "turntable"
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view.camera.distance = initial_camera["distance"]
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view.camera.elevation = initial_camera["elevation"]
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view.camera.azimuth = initial_camera["azimuth"]
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view.camera.center = initial_camera["center"]
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# ===========================================================================
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# 场景对象
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# ===========================================================================
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axis_width = 3
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arrow_size = 14
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axes_visible = True
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axes_group = []
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axes_group.append(scene.visuals.Arrow(
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pos=np.array([[0, 0, 0], [axis_length, 0, 0]], dtype=np.float32),
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color=(1.0, 0.2, 0.2, 1.0),
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width=axis_width,
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arrows=np.array([[0, 0, 0, axis_length, 0, 0]], dtype=np.float32),
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arrow_size=arrow_size,
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parent=view.scene,
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))
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axes_group.append(scene.visuals.Arrow(
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pos=np.array([[0, 0, 0], [0, axis_length, 0]], dtype=np.float32),
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color=(0.2, 1.0, 0.2, 1.0),
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width=axis_width,
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arrows=np.array([[0, 0, 0, 0, axis_length, 0]], dtype=np.float32),
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arrow_size=arrow_size,
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parent=view.scene,
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))
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axes_group.append(scene.visuals.Arrow(
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pos=np.array([[0, 0, 0], [0, 0, axis_length]], dtype=np.float32),
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color=(0.3, 0.6, 1.0, 1.0),
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width=axis_width,
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arrows=np.array([[0, 0, 0, 0, 0, axis_length]], dtype=np.float32),
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arrow_size=arrow_size,
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parent=view.scene,
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))
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axes_group.append(scene.visuals.Text(text="x", color=(1.0, 0.2, 0.2, 1.0), font_size=18,
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pos=(axis_length + 0.2, 0, 0), anchor_x="left", anchor_y="center", parent=view.scene))
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axes_group.append(scene.visuals.Text(text="y", color=(0.2, 1.0, 0.2, 1.0), font_size=18,
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pos=(0, axis_length + 0.2, 0), anchor_x="left", anchor_y="bottom", parent=view.scene))
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axes_group.append(scene.visuals.Text(text="z", color=(0.3, 0.6, 1.0, 1.0), font_size=18,
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pos=(0, 0, axis_length + 0.2), anchor_x="left", anchor_y="bottom", parent=view.scene))
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# 所有小球（每个原子一个球，不同颜色）
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TAB10_RGB = np.array([
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[0.1216, 0.4667, 0.7059], # 蓝
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[0.8902, 0.4667, 0.1137], # 橙
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[0.1725, 0.6275, 0.1725], # 绿
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[0.8392, 0.1529, 0.1569], # 红
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[0.5804, 0.4039, 0.7412], # 紫
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[0.5490, 0.3373, 0.2941], # 棕
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[0.8902, 0.4667, 0.7608], # 粉
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[0.4980, 0.4980, 0.4980], # 灰
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[0.7373, 0.7412, 0.1333], # 黄绿
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[0.0902, 0.7451, 0.8118], # 青
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])
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balls = []
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for i in range(N_ATOMS):
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r, g, b = TAB10_RGB[i % len(TAB10_RGB)]
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s = scene.visuals.Sphere(
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radius=float(ATOM_RADII[i]), method="latitude",
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color=(r, g, b, 1.0), edge_color=None, parent=view.scene)
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s.mesh.shading = "smooth"
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balls.append(s)
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# 成键线（原子之间的连接）
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if len(BOND_PAIRS) > 0:
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n_bonds = len(BOND_PAIRS)
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bond_pos = np.zeros((n_bonds * 2, 3), dtype=np.float32)
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bond_lines = scene.visuals.Line(
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pos=bond_pos, color=(0.7, 0.7, 0.7, 0.8), width=3,
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connect="segments", parent=view.scene)
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else:
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bond_lines = None
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# 六个面形成立方体边界（每个面独立透明度，alpha<=0 时隐藏该面）
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box_size = X_MAX - X_MIN
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faces = [
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((X_MAX, 0, 0), "-x"),
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((X_MIN, 0, 0), "+x"),
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((0, Y_MAX, 0), "-y"),
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((0, Y_MIN, 0), "+y"),
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((0, 0, Z_MAX), "-z"),
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((0, 0, Z_MIN), "+z"),
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]
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for f_idx, (pos, direction) in enumerate(faces):
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a = alpha_list[f_idx]
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if a <= 0:
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continue
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face_color = (box_color_r, box_color_g, box_color_b, a)
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plane = scene.visuals.Plane(
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width=box_size, height=box_size, width_segments=1, height_segments=1,
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direction=direction, color=face_color, parent=view.scene)
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plane.set_gl_state(depth_test=False, blend=True)
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plane.transform = STTransform(translate=pos)
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# 右上角：相机信息
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camera_info = scene.visuals.Text(
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text="", color="white", font_size=14,
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pos=(0, 0), anchor_x="right", anchor_y="top", parent=canvas.scene)
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# 左上角：小球信息
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ball_info = scene.visuals.Text(
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text="", color=(0.2, 1.0, 0.2, 1.0), font_size=28,
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pos=(0, 0), anchor_x="left", anchor_y="top",
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face="黑体", bold=True, parent=canvas.scene)
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# 左上角：reset 按钮（在 info 上方）
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reset_btn_size = (60, 30)
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reset_button = scene.visuals.Rectangle(
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center=(reset_btn_size[0] / 2 + 8, reset_btn_size[1] / 2 + 8),
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width=reset_btn_size[0], height=reset_btn_size[1],
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radius=6, color=(0.18, 0.35, 0.65, 0.85),
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border_color="white", parent=canvas.scene)
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reset_button_label = scene.visuals.Text(
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text="reset", color="white", font_size=16,
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pos=(reset_btn_size[0] / 2 + 8, reset_btn_size[1] / 2 + 8),
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anchor_x="center", anchor_y="center",
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bold=True, parent=canvas.scene)
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# 信息显示/隐藏 切换按钮（左上角小方块，在 reset 下方）
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info_btn_size = (60, 30)
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info_toggle_visible = True
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info_button = scene.visuals.Rectangle(
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center=(info_btn_size[0] / 2 + 8, info_btn_size[1] / 2 + 8),
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width=info_btn_size[0], height=info_btn_size[1],
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radius=6, color=(0.9, 0.3, 0.3, 0.9),
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border_color="white", parent=canvas.scene)
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info_button_label = scene.visuals.Text(
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text="info", color="white", font_size=16,
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pos=(info_btn_size[0] / 2 + 8, info_btn_size[1] / 2 + 8),
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anchor_x="center", anchor_y="center",
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bold=True, parent=canvas.scene)
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# 强制在初始化时定位到左上角（canvas.scene坐标系：左下角为原点）
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_cw, _ch = canvas.size
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reset_button.center = (reset_btn_size[0] / 2 + 8, _ch - reset_btn_size[1] / 2 - 8 - info_btn_size[1] - 4)
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reset_button_label.pos = reset_button.center
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info_button.center = (info_btn_size[0] / 2 + 8, _ch - info_btn_size[1] / 2 - 8)
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info_button_label.pos = info_button.center
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# axes 显示/隐藏 按钮（在 info 下方）
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axes_btn_size = (60, 30)
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axes_button = scene.visuals.Rectangle(
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center=(axes_btn_size[0] / 2 + 8, axes_btn_size[1] / 2 + 8),
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width=axes_btn_size[0], height=axes_btn_size[1],
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radius=6, color=(0.3, 0.7, 0.3, 0.9),
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border_color="white", parent=canvas.scene)
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axes_button_label = scene.visuals.Text(
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text="axes", color="white", font_size=16,
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pos=(axes_btn_size[0] / 2 + 8, axes_btn_size[1] / 2 + 8),
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anchor_x="center", anchor_y="center",
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bold=True, parent=canvas.scene)
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axes_button.center = (axes_btn_size[0] / 2 + 8, _ch - axes_btn_size[1] / 2 - 8 - info_btn_size[1] - 4 - axes_btn_size[1] - 4)
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axes_button_label.pos = axes_button.center
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# ===========================================================================
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# 回调函数
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# ===========================================================================
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def update_camera_info(event=None):
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c = view.camera
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camera_info.text = (
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"Camera\n"
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f"center = ({c.center[0]:.2f}, {c.center[1]:.2f}, {c.center[2]:.2f})\n"
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f"distance = {c.distance:.2f}\n"
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f"elevation = {c.elevation:.2f}\n"
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f"azimuth = {c.azimuth:.2f}"
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)
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def update_ball_info(frame_idx, x, y, z, vx, vy, vz):
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step = int(DISP_STEP[frame_idx])
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t = float(DISP_T[frame_idx])
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ball_info.text = (
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f"原子 {PLOT_ATOM_ID} (共 {N_ATOMS} 个原子)\n"
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f"frame {frame_idx+1}/{N_FRAMES} | saved step {step}/{NT-1}\n"
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f"t = {t:.2f} s | dt = {DT:.3f} s | nstep = {NSTEP}\n"
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f"Position: ({x:.2f}, {y:.2f}, {z:.2f})\n"
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f"Velocity: ({vx:.2f}, {vy:.2f}, {vz:.2f})\n"
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)
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def reposition_camera_info(event=None):
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width, height = canvas.size
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camera_info.pos = (width - 20, height - 20)
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# reset → info → axes 三按钮纵向排列
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gap = 4
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info_y = info_btn_size[1] / 2 + 8
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reset_y = info_y + info_btn_size[1] + gap
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axes_y = info_y + info_btn_size[1] + gap + axes_btn_size[1] + gap
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reset_button.center = (reset_btn_size[0] / 2 + 8, height - reset_y)
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reset_button_label.pos = reset_button.center
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info_button.center = (info_btn_size[0] / 2 + 8, height - info_y)
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info_button_label.pos = info_button.center
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axes_button.center = (axes_btn_size[0] / 2 + 8, height - axes_y)
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axes_button_label.pos = axes_button.center
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# info 文字放在所有按钮下方
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buttons_bottom = height - (axes_y + axes_btn_size[1] / 2)
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ball_info.pos = (info_margin, buttons_bottom - 10)
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update_ball_info(frame_idx, DISP_X[frame_idx], DISP_Y[frame_idx], DISP_Z[frame_idx],
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DISP_VX[frame_idx], DISP_VY[frame_idx], DISP_VZ[frame_idx])
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update_camera_info()
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def handle_view_interaction(event):
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update_camera_info()
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def rotate_about_screen_normal(angle):
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if hasattr(view.camera, "roll"):
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view.camera.roll = (view.camera.roll + angle) % 360
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else:
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view.camera.azimuth = (view.camera.azimuth + angle) % 360
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update_camera_info()
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def handle_key_press(event):
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key_name = ""
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if getattr(event, "text", None):
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key_name = event.text.lower()
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elif getattr(event, "key", None) is not None:
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key_name = str(event.key).lower()
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if key_name == "q":
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rotate_about_screen_normal(-90)
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elif key_name == "e":
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rotate_about_screen_normal(90)
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def reset_camera_view():
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global frame_idx
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frame_idx = 0
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# 立即复位所有小球到第 0 帧
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for i in range(N_ATOMS):
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balls[i].transform = STTransform(translate=(
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float(DISP_ALL_X[frame_idx, i]),
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float(DISP_ALL_Y[frame_idx, i]),
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float(DISP_ALL_Z[frame_idx, i]),
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))
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if bond_lines is not None and len(BOND_PAIRS) > 0:
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pos = np.zeros((len(BOND_PAIRS) * 2, 3), dtype=np.float32)
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for b_idx, (i, j) in enumerate(BOND_PAIRS):
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pos[b_idx * 2] = [DISP_ALL_X[frame_idx, i], DISP_ALL_Y[frame_idx, i], DISP_ALL_Z[frame_idx, i]]
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pos[b_idx * 2 + 1] = [DISP_ALL_X[frame_idx, j], DISP_ALL_Y[frame_idx, j], DISP_ALL_Z[frame_idx, j]]
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bond_lines.set_data(pos=pos)
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# 复位相机
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view.camera.distance = initial_camera["distance"]
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view.camera.elevation = initial_camera["elevation"]
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view.camera.azimuth = initial_camera["azimuth"]
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view.camera.center = initial_camera["center"]
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if hasattr(view.camera, "roll"):
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view.camera.roll = 0
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update_camera_info()
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def handle_mouse_press(event):
|
||
global info_toggle_visible, axes_visible
|
||
if event.pos is None:
|
||
return
|
||
ex, ey = event.pos
|
||
|
||
# reset 按钮
|
||
bx, by = reset_button.center
|
||
lw = reset_btn_size[0] / 2; lh = reset_btn_size[1] / 2
|
||
if (bx - lw) <= ex <= (bx + lw) and (by - lh) <= ey <= (by + lh):
|
||
reset_camera_view()
|
||
return
|
||
|
||
# info 按钮
|
||
bx, by = info_button.center
|
||
if (bx - info_btn_size[0]/2) <= ex <= (bx + info_btn_size[0]/2) and (by - info_btn_size[1]/2) <= ey <= (by + info_btn_size[1]/2):
|
||
info_toggle_visible = not info_toggle_visible
|
||
ball_info.visible = info_toggle_visible
|
||
camera_info.visible = info_toggle_visible
|
||
return
|
||
|
||
# axes 按钮
|
||
bx, by = axes_button.center
|
||
if (bx - axes_btn_size[0]/2) <= ex <= (bx + axes_btn_size[0]/2) and (by - axes_btn_size[1]/2) <= ey <= (by + axes_btn_size[1]/2):
|
||
axes_visible = not axes_visible
|
||
for axis in axes_group:
|
||
axis.visible = axes_visible
|
||
|
||
|
||
# ===========================================================================
|
||
# 动画初始化
|
||
# ===========================================================================
|
||
frame_idx = 0
|
||
|
||
# 初始帧：摆放所有小球并刷新 UI
|
||
for i in range(N_ATOMS):
|
||
balls[i].transform = STTransform(translate=(
|
||
float(DISP_ALL_X[frame_idx, i]),
|
||
float(DISP_ALL_Y[frame_idx, i]),
|
||
float(DISP_ALL_Z[frame_idx, i]),
|
||
))
|
||
# 初始帧：更新成键线
|
||
if bond_lines is not None and len(BOND_PAIRS) > 0:
|
||
pos = np.zeros((len(BOND_PAIRS) * 2, 3), dtype=np.float32)
|
||
for b_idx, (i, j) in enumerate(BOND_PAIRS):
|
||
pos[b_idx * 2] = [DISP_ALL_X[frame_idx, i], DISP_ALL_Y[frame_idx, i], DISP_ALL_Z[frame_idx, i]]
|
||
pos[b_idx * 2 + 1] = [DISP_ALL_X[frame_idx, j], DISP_ALL_Y[frame_idx, j], DISP_ALL_Z[frame_idx, j]]
|
||
bond_lines.set_data(pos=pos)
|
||
reposition_camera_info()
|
||
update_ball_info(frame_idx,
|
||
float(DISP_X[frame_idx]), float(DISP_Y[frame_idx]), float(DISP_Z[frame_idx]),
|
||
float(DISP_VX[frame_idx]), float(DISP_VY[frame_idx]), float(DISP_VZ[frame_idx]))
|
||
|
||
print(f"[draw] 加载 output/display.txt: {N_FRAMES} 帧, {N_ATOMS} 个原子, NT={NT}, DT={DT}, NSTEP={NSTEP}")
|
||
print(f"[draw] 绘图参数: ball_radius={ball_radius}, box_color=({box_color_r:.2f},{box_color_g:.2f},{box_color_b:.2f}), alpha={alpha_list}")
|
||
|
||
|
||
# ===========================================================================
|
||
# 每帧回调：仅推进帧索引，从预存数组读取位置，零物理计算
|
||
# ===========================================================================
|
||
def update(event):
|
||
global frame_idx
|
||
frame_idx = (frame_idx + 1) % N_FRAMES # 循环播放
|
||
|
||
# 更新所有小球位置
|
||
for i in range(N_ATOMS):
|
||
x = float(DISP_ALL_X[frame_idx, i])
|
||
y = float(DISP_ALL_Y[frame_idx, i])
|
||
z = float(DISP_ALL_Z[frame_idx, i])
|
||
balls[i].transform = STTransform(translate=(x, y, z))
|
||
|
||
# 更新成键线
|
||
if bond_lines is not None and len(BOND_PAIRS) > 0:
|
||
pos = np.zeros((len(BOND_PAIRS) * 2, 3), dtype=np.float32)
|
||
for b_idx, (i, j) in enumerate(BOND_PAIRS):
|
||
pos[b_idx * 2] = [DISP_ALL_X[frame_idx, i], DISP_ALL_Y[frame_idx, i], DISP_ALL_Z[frame_idx, i]]
|
||
pos[b_idx * 2 + 1] = [DISP_ALL_X[frame_idx, j], DISP_ALL_Y[frame_idx, j], DISP_ALL_Z[frame_idx, j]]
|
||
bond_lines.set_data(pos=pos)
|
||
|
||
# 信息面板显示 plot_atom 的数据
|
||
x = float(DISP_X[frame_idx])
|
||
y = float(DISP_Y[frame_idx])
|
||
z = float(DISP_Z[frame_idx])
|
||
vx = float(DISP_VX[frame_idx])
|
||
vy = float(DISP_VY[frame_idx])
|
||
vz = float(DISP_VZ[frame_idx])
|
||
update_ball_info(frame_idx, x, y, z, vx, vy, vz)
|
||
update_camera_info()
|
||
|
||
|
||
# ===========================================================================
|
||
# 事件绑定与启动
|
||
# ===========================================================================
|
||
timer = app.Timer(interval=0.02, connect=update, start=True)
|
||
canvas.events.mouse_move.connect(handle_view_interaction)
|
||
canvas.events.mouse_press.connect(handle_mouse_press)
|
||
canvas.events.mouse_wheel.connect(handle_view_interaction)
|
||
canvas.events.resize.connect(reposition_camera_info)
|
||
canvas.events.key_press.connect(handle_key_press)
|
||
|
||
if hasattr(canvas, "native") and hasattr(canvas.native, "setFocus"):
|
||
canvas.native.setFocus()
|
||
|
||
|
||
if __name__ == "__main__":
|
||
app.run()
|