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