def __init__(self, images=None, rotations='', show_bonds=False, expr=None):
if not isinstance(images, Images):
images = Images(images)
self.images = images
self.observers = []
self.config = read_defaults()
if show_bonds:
self.config['show_bonds'] = True
menu = self.get_menu_data()
self.window = ui.ASEGUIWindow(close=self.exit,
menu=menu,
config=self.config,
scroll=self.scroll,
scroll_event=self.scroll_event,
press=self.press,
move=self.move,
release=self.release,
resize=self.resize)
View.__init__(self, rotations)
Status.__init__(self)
self.subprocesses = [] # list of external processes
self.movie_window = None
self.vulnerable_windows = []
self.simulation = {} # Used by modules on Calculate menu.
self.module_state = {} # Used by modules to store their state.
self.arrowkey_mode = self.ARROWKEY_SCAN
self.move_atoms_mask = None
self.set_frame(len(self.images) - 1, focus=True)
# Used to move the structure with the mouse
self.prev_pos = None
self.last_scroll_time = time()
self.orig_scale = self.scale
if len(self.images) > 1:
self.movie()
if expr is None:
expr = self.config['gui_graphs_string']
if expr is not None and expr != '' and len(self.images) > 1:
self.plot_graphs(expr=expr, ignore_if_nan=True)
def __init__(self,
images=None,
rotations='',
show_unit_cell=True,
show_bonds=False):
# Try to change into directory of file you are viewing
try:
os.chdir(os.path.split(sys.argv[1])[0])
# This will fail sometimes (e.g. for starting a new session)
except:
pass
if not images:
images = Images()
images.initialize([Atoms()])
self.images = images
self.config = read_defaults()
menu = self.get_menu_data(show_unit_cell, show_bonds)
self.window = ui.ASEGUIWindow(close=self.exit,
menu=menu,
config=self.config,
scroll=self.scroll,
scroll_event=self.scroll_event,
press=self.press,
move=self.move,
release=self.release,
resize=self.resize)
View.__init__(self, rotations)
Status.__init__(self)
self.graphs = [] # list of matplotlib processes
self.graph_wref = [] # list of weakrefs to Graph objects
self.movie_window = None
self.vulnerable_windows = []
self.simulation = {} # Used by modules on Calculate menu.
self.module_state = {} # Used by modules to store their state.
self.arrowkey_mode = self.ARROWKEY_SCAN
self.move_atoms_mask = None
def __init__(self, config, images=None, element_colors=None):
"""Initialise the GUI.
Parameters
----------
config: ViewConfig
initial configuration settings
images : ase.gui.images.Images
list of ase.Atoms, with some settings for visualisations (mainly radii)
element_colors: list[tuple]
hex colour for each atomic number (defaults to 'jmol' scheme)
"""
if not isinstance(images, Images):
images = Images(images)
self.images = images
self.observers = []
self.config = attr.asdict(config)
# aliases required by ui.ASEGUIWindow
self.config["gui_foreground_color"] = self.config["canvas_color_foreground"]
self.config["gui_background_color"] = self.config["canvas_color_background"]
self.config["swap_mouse"] = self.config["gui_swap_mouse"]
menu = self.get_menu_data()
self.window = ui.ASEGUIWindow(
close=self.exit,
menu=menu,
config=self.config,
scroll=self.scroll,
scroll_event=self.scroll_event,
press=self.press,
move=self.move,
release=self.release,
resize=self.resize,
)
# used by ``View.update_labels``
label_sites = {"index": 1, "magmom": 2, "element": 3, "charge": 4}.get(
self.config["atom_label_by"], 0
)
if not self.config["atom_show_label"]:
label_sites = 0
self.window["show-labels"] = label_sites
View.__init__(self, self.config["rotations"])
if element_colors:
self.colors = dict(enumerate(element_colors))
self.subprocesses = [] # list of external processes
self.movie_window = None
self.vulnerable_windows = []
self.simulation = {} # Used by modules on Calculate menu.
self.module_state = {} # Used by modules to store their state.
self.arrowkey_mode = self.ARROWKEY_SCAN
self.move_atoms_mask = None
self.set_frame(len(self.images) - 1, focus=True)
# Used to move the structure with the mouse
self.prev_pos = None
self.last_scroll_time = self.t0 = time()
self.orig_scale = self.scale
self.xy = None
if len(self.images) > 1:
self.movie()
