1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
|
import gi
gi.require_version('Gtk', '4.0')
from gi.repository import Gtk
import coot
import coot_utils
import coot_gui
def hole_ify():
global start_pos, end_pos
start_pos = False
end_pos = False
def status_bar_pos(position, pos_type):
s = "Hole %s point set: (%6.2f %6.2f %6.2f)" %(pos_type,
position[0],
position[1],
position[2])
coot.add_status_bar_text(s)
window = Gtk.Window()
window.set_title("Coot: HOLE")
vbox = Gtk.Box(orientation=Gtk.Orientation.VERTICAL)
hbox = Gtk.Box(orientation=Gtk.Orientation.VERTICAL)
hbox_pos_buttons = Gtk.Box(orientation=Gtk.Orientation.HORIZONTAL)
hbox_calc_cancel_buttons = Gtk.Box(orientation=Gtk.Orientation.HORIZONTAL)
start_button = Gtk.Button(label="Set Start Point")
end_button = Gtk.Button(label="Set End Point")
calculate_button = Gtk.Button(label="Calculate")
cancel_button = Gtk.Button(label="Cancel")
# something_holder = coot_gui.generic_molecule_chooser(hbox, "HOLE-ify molecule: ")
combobox = Gtk.ComboBox()
combobox.set_margin_start(6)
combobox.set_margin_end(6)
combobox.set_margin_top(4)
combobox.set_margin_bottom(4)
# Gtk.widget_show(combobox)
combobox_mol_items = coot_gui.make_store_for_model_molecule_combobox()
combobox.set_model(combobox_mol_items)
renderer_text = Gtk.CellRendererText()
combobox.pack_start(renderer_text, True)
combobox.add_attribute(renderer_text, "text", 1)
combobox.set_active(0)
window.set_child(vbox)
for b in [start_button, end_button, calculate_button, cancel_button]:
b.set_margin_start(6)
b.set_margin_end(6)
b.set_margin_top(4)
b.set_margin_bottom(4)
h_sep = Gtk.Separator(orientation=Gtk.Orientation.HORIZONTAL)
h_sep.set_margin_top(4)
h_sep.set_margin_bottom(4)
hbox_pos_buttons.append(start_button)
hbox_pos_buttons.append(end_button)
hbox_calc_cancel_buttons.append(cancel_button)
hbox_calc_cancel_buttons.append(calculate_button)
vbox.append(combobox)
vbox.append(hbox)
vbox.append(hbox_pos_buttons)
vbox.append(h_sep)
vbox.append(hbox_calc_cancel_buttons)
vbox.set_margin_start(6)
vbox.set_margin_end(6)
vbox.set_margin_top(4)
vbox.set_margin_bottom(4)
hbox_pos_buttons.set_margin_start(6)
hbox_pos_buttons.set_margin_end(6)
hbox_pos_buttons.set_margin_top(4)
hbox_pos_buttons.set_margin_bottom(4)
def get_molecule():
tree_iter = combobox.get_active_iter()
imol = -1
if tree_iter is not None:
model = combobox.get_model()
it = model[tree_iter]
imol = it[0]
return imol
def start_button_cb(*args):
global start_pos
start_pos = coot_utils.rotation_centre()
print("INFD:: Start pos set to:", start_pos)
status_bar_pos(start_pos, "start")
start_button.connect("clicked", start_button_cb)
def end_button_cb(*args):
global end_pos
end_pos = coot_utils.rotation_centre()
print("INFO:: End pos set to:", end_pos)
status_bar_pos(end_pos, "end")
end_button.connect("clicked", end_button_cb)
def delete_event(*args):
window.destroy()
return False
def calculate_button_cb(*args):
global start_pos, end_pos
# imol = coot_gui.get_option_menu_active_molecule(*option_menu_and_model_mol_list)
imol = get_molecule()
if True:
print("INFO:: Hole positions", start_pos, end_pos)
if not isinstance(start_pos, list):
coot.add_status_bar_text("Start position not set")
else:
if not isinstance(end_pos, list):
coot.add_status_bar_text("End position not set")
else:
print("INFO:: hole", imol, start_pos, end_pos)
colour_map_multiplier = 1
colour_map_offset = 0
hole_args = [imol] + start_pos + end_pos + \
[colour_map_multiplier, colour_map_offset, 1, 1, "coot-hole-dots.table"]
output_file_name = "coot-hole-dots.table"
n_runs = 4
coot.hole(imol,
start_pos[0], start_pos[1], start_pos[2],
end_pos[0], end_pos[1], end_pos[2],
colour_map_multiplier, colour_map_offset, n_runs, True,
output_file_name)
window.destroy()
calculate_button.connect("clicked", calculate_button_cb)
cancel_button.connect("clicked", delete_event)
window.set_visible(True)
# if coot_python.main_menubar():
# menu = coot_gui.coot_menubar_menu("Test Hole")
# coot_gui.add_simple_coot_menu_menuitem(menu, "Test",
# lambda func: hole_ify()
# )
|
