1"""Dialog for saving one or more configurations.""" 

2 

3from ase.gui.i18n import _ 

4 

5import numpy as np 

6 

7import ase.gui.ui as ui 

8from ase.io.formats import (write, parse_filename, get_ioformat, string2index, 

9 filetype) 

10 

11 

12text = _("""\ 

13Append name with "@n" in order to write image 

14number "n" instead of the current image. Append 

15"@start:stop" or "@start:stop:step" if you want 

16to write a range of images. You can leave out 

17"start" and "stop" so that "name@:" will give 

18you all images. Negative numbers count from the 

19last image. Examples: "name@-1": last image, 

20"name@-2:": last two.""") 

21 

22 

23def save_dialog(gui, filename=None): 

24 dialog = ui.SaveFileDialog(gui.window.win, _('Save ...')) 

25 # fix tkinter not automatically setting dialog type 

26 # remove from Python3.8+ 

27 # see https://github.com/python/cpython/pull/25187 

28 # and https://bugs.python.org/issue43655 

29 # and https://github.com/python/cpython/pull/25592 

30 ui.set_windowtype(dialog.top, 'dialog') 

31 ui.Text(text).pack(dialog.top) 

32 filename = filename or dialog.go() 

33 if not filename: 

34 return 

35 

36 filename, index = parse_filename(filename) 

37 if index is None: 

38 index = slice(gui.frame, gui.frame + 1) 

39 elif isinstance(index, str): 

40 index = string2index(index) 

41 elif isinstance(index, slice): 

42 pass 

43 else: 

44 if index < 0: 

45 index += len(gui.images) 

46 index = slice(index, index + 1) 

47 format = filetype(filename, read=False) 

48 io = get_ioformat(format) 

49 

50 extra = {} 

51 remove_hidden = False 

52 if format in ['png', 'eps', 'pov']: 

53 bbox = np.empty(4) 

54 size = gui.window.size / gui.scale 

55 bbox[0:2] = np.dot(gui.center, gui.axes[:, :2]) - size / 2 

56 bbox[2:] = bbox[:2] + size 

57 extra['rotation'] = gui.axes 

58 extra['show_unit_cell'] = gui.window['toggle-show-unit-cell'] 

59 extra['bbox'] = bbox 

60 colors = gui.get_colors(rgb=True) 

61 extra['colors'] = [rgb for rgb, visible 

62 in zip(colors, gui.images.visible) 

63 if visible] 

64 remove_hidden = True 

65 

66 images = [gui.images.get_atoms(i, remove_hidden=remove_hidden) 

67 for i in range(*index.indices(len(gui.images)))] 

68 

69 if len(images) > 1 and io.single: 

70 # We want to write multiple images, but the file format does not 

71 # support it. The solution is to write multiple files, inserting 

72 # a number in the file name before the suffix. 

73 j = filename.rfind('.') 

74 filename = filename[:j] + '{0:05d}' + filename[j:] 

75 for i, atoms in enumerate(images): 

76 write(filename.format(i), atoms, **extra) 

77 else: 

78 try: 

79 write(filename, images, **extra) 

80 except Exception as err: 

81 from ase.gui.ui import showerror 

82 showerror(_('Error'), err) 

83 raise