def delete_atoms_by_range(self):
for_deleting = []
for item in self.selectedItems():
for range_name, range_list in app.ranges_list.items():
if range_name == item.my_range['range_number']:
for atom_name in app.ranges_list[range_name]['range']:
if atom_name['atomname'] == app.main_window.atom_input:
for_deleting.append(atom_name['atomval'])
for index, val in enumerate(app.atom_val_list):
for point in for_deleting:
if point == val:
del app.atom_val_list[index]
for index, atom in enumerate(
app.ranges_list[range_name]['current_atoms']):
if atom == app.main_window.atom_input:
del app.ranges_list[range_name]['current_atoms'][
index]
app.atom_val_list_out = (
' '.join(str(e) for e in app.atom_val_list)
) # exclude brackets, keep the list sorted in ascending order
self.redraw_range_list()
app.main_window.selected_residues_list_object.redraw_res_list()
app.main_window.graph_object.redraw_graph()
app.log_update()
def add_all_atoms_by_range(self):
for item in self.selectedItems():
for range_name, range_list in app.ranges_list.items():
if range_name == item.my_range['range_number']:
for atom_name in app.ranges_list[range_name]['range']:
if not [
point for point in app.atom_val_list
if point == atom_name['atomval']
]:
app.atom_val_list.append(atom_name['atomval'])
app.atom_val_list = sorted(
app.atom_val_list,
key=lambda item: atom_name['atomval'])
if not [
point for point in app.ranges_list[range_name]
["current_atoms"] if point == atom_name['atomname']
]:
app.ranges_list[range_name][
"current_atoms"].append(atom_name['atomname'])
app.atom_val_list_out = (
' '.join(str(e) for e in app.atom_val_list)
) # exclude brackets, keep the list sorted in ascending order
self.redraw_range_list()
app.main_window.selected_residues_list_object.redraw_res_list()
app.log_update()
def all_button_clicked(self):
for item in app.selected_residues:
if not [
point
for point in app.atom_val_list if point == item['atomval']
]:
app.atom_val_list.append(item['atomval'])
app.atom_val_list = sorted(app.atom_val_list,
key=lambda item: item)
app.atom_val_list_out = (
' '.join(str(e) for e in app.atom_val_list)
) # exclude brackets, keep the list sorted in ascending order
app.main_window.selected_residues_list_object.redraw_res_list()
app.main_window.select_ranges_list_object.redraw_range_list()
app.log_update()
def all_delete_button_clicked(self):
for_deleting = []
for item in app.selected_residues:
for_deleting.append(item['atomval'])
for index, val in enumerate(app.atom_val_list):
for point in for_deleting:
if point == val:
del app.atom_val_list[index]
app.atom_val_list_out = (
' '.join(str(e) for e in app.atom_val_list)
) # exclude brackets, keep the list sorted in ascending order
app.main_window.selected_residues_list_object.redraw_res_list()
app.main_window.select_ranges_list_object.redraw_range_list()
app.log_update()
def default_button_clicked(self):
for atom in app.default_atoms:
for item in app.selected_residues:
if item["atomname"] == atom:
if not [
point for point in app.atom_val_list
if point == item['atomval']
]:
app.atom_val_list.append(item['atomval'])
app.atom_val_list = sorted(app.atom_val_list,
key=lambda item: item)
# for range_name, range_list in app.ranges_list.items():
# if range_name == item['resval']:
# for atom_name in app.ranges_list[range_name]['range']:
# # for atom in app.default_atoms:
# if atom_name['atomname'] == atom:
# if not [point for point in app.atom_val_list if point == atom_name['atomval']]:
# app.atom_val_list.append( atom_name['atomval'])
# app.atom_val_list = sorted(app.atom_val_list, key=lambda item: atom_name['atomval'])
# if not [point for point in app.ranges_list[range_name]["current_atoms"] if point == atom_name['atomname']]:
# app.ranges_list[range_name]["current_atoms"].append(atom_name['atomname'])
app.atom_val_list_out = (
' '.join(str(e) for e in app.atom_val_list)
) # exclude brackets, keep the list sorted in ascending order
app.main_window.selected_residues_list_object.redraw_res_list()
app.main_window.select_ranges_list_object.redraw_range_list()
app.log_update()
def keyPressEvent(self, event):
super(SelectedResiduesList, self).keyPressEvent(event)
# add desired atoms to app.atom_val_list by pressing 'v'
if event.key() == QtCore.Qt.Key_V:
for item in self.selectedItems():
item.setTextColor(QtGui.QColor("red"))
if not [
point for point in app.atom_val_list
if point == item.my_res_atom['atomval']
]:
app.atom_val_list.append(item.my_res_atom['atomval'])
app.atom_val_list = sorted(app.atom_val_list,
key=lambda item: item)
app.atom_val_list_out = (
' '.join(str(e) for e in app.atom_val_list)
) # exclude brackets, keep the list sorted in ascending order
app.main_window.select_ranges_list_object.redraw_range_list()
app.log_update()
# delete desired atoms from the atom list by pressing 'b'
if event.key() == QtCore.Qt.Key_B:
for item in self.selectedItems():
item.setTextColor(QtGui.QColor("black"))
# update the selected atoms list when deleting
for index, atm in enumerate(app.atom_val_list):
if (atm == item.my_res_atom['atomval']):
del app.atom_val_list[index]
app.atom_val_list_out = (
' '.join(str(e) for e in app.atom_val_list)
) # exclude brackets, keep the list sorted in ascending order
app.main_window.select_ranges_list_object.redraw_range_list()
app.log_update()
# print and save the atom values by pressing 'p'
if event.key() == QtCore.Qt.Key_P:
print('Saved atom list')
app.main_window.reply_log_object.append("Saved atom list")
app.saving_and_output()
# quit the program by pressing 'q'
if event.key() == QtCore.Qt.Key_Q:
print('Hamster ran out!')
app.qapp.quit()
if event.key() == QtCore.Qt.Key_S:
app.save_variables()
if event.key() == QtCore.Qt.Key_L:
app.open_variables()
def keyPressEvent(self, event):
super(SelectedRangeList, self).keyPressEvent(event)
for_deleting = []
if event.key() == QtCore.Qt.Key_Delete:
for item in self.selectedItems():
# update the selected ranges list when deleting
for range_name, range_list in app.ranges_list.items():
if range_name == item.my_range['range_number']:
for atom_name in app.ranges_list[range_name]['range']:
for_deleting.append(atom_name['atomval'])
for index, val in enumerate(app.atom_val_list):
for point in for_deleting:
print(point)
if point == val:
del app.atom_val_list[index]
print(app.atom_val_list)
# print(for_deleting)
del app.ranges_list[range_name]
self.takeItem(self.row(item)) # delete the row visually
app.atom_val_list_out = (
' '.join(str(e) for e in app.atom_val_list)
) # exclude brackets, keep the list sorted in ascending order
self.redraw_range_list()
app.main_window.graph_object.redraw_graph()
app.main_window.selected_residues_list_object.redraw_res_list()
app.log_update()
# atom numbers printing and saving shortcut
if event.key() == QtCore.Qt.Key_P:
print('Saved atom list')
app.main_window.reply_log_object.append("Saved atom list")
app.saving_and_output()
# quit the program shortcut
if event.key() == QtCore.Qt.Key_Q:
print('Hamster ran out!')
app.qapp.quit()
if event.key() == QtCore.Qt.Key_S:
app.save_variables()
if event.key() == QtCore.Qt.Key_L:
app.open_variables()
def keyPressEvent(self, event):
super(SelectedPointsList, self).keyPressEvent(event)
for_deleting = []
if event.key() == QtCore.Qt.Key_Delete:
for item in self.selectedItems():
# update the selected points list when deleting
for index, point in enumerate(app.selected_points):
if (point['x'] == item.my_point['x']):
del app.selected_points[index]
self.takeItem(self.row(item)) # delete the row visually
# update list of atoms in the window
for index, vals in enumerate(app.selected_residues):
# print(vals)
if (vals['resval'] == item.my_point['x']):
# print(item.my_point['x'])
for_deleting.append(app.selected_residues[index])
# print(for_deleting)
for index, val in enumerate(app.atom_val_list):
for point in for_deleting:
if point['atomval'] == val:
del app.atom_val_list[index]
for point in for_deleting:
for index, atoms in enumerate(app.selected_residues):
if atoms['atomval'] == point['atomval']:
del app.selected_residues[index]
# for index, atoms in enumerate(app.selected_residues):
# for point in for_deleting:
# print(point)
# if point['atomval'] == vals['atomval']:
# del vals[index]
# del app.selected_residues[index]
# for index, atom in enumerate(app.atom_val_list):
# for point in for_deleting:
# if point['atomval'] == atom:
# del app.atom_val_list[index]
# for index, point in enumerate(app.selected_points):
# if( point['x'] == item.my_point['x']):
# del app.selected_points[index]
# del app.selected_residues[index]
# for index, point in enumerate(app.selected_points):
# if( point['x'] == item.my_point['x']):
# del app.selected_points[index]
# temp_res_list = []
# # update the selected residues list when deleting
# for index, vals in enumerate(app.selected_residues):
# if (vals['resval'] != item.my_point['x']):
# temp_res_list.append( app.selected_residues[index] )
# # app.selected_residues = temp_res_list
# for index, vals in enumerate(app.selected_residues):
# if (vals['resval'] == item.my_point['x']):
# for_deleting.append( app.selected_residues[index] )
# # print(for_deleting)
# # clear corresponding atoms out of memory
# temp_atom_list = []
# for index, atom in enumerate(app.atom_val_list):
# for point in for_deleting:
# if point['atomval'] == atom:
# del app.atom_val_list[index]
# for val in app.selected_residues:
# if atom == val['atomval']:
# temp_atom_list.append(app.atom_val_list[index])
# app.atom_val_list = temp_atom_list
app.atom_val_list_out = (
' '.join(str(e) for e in app.atom_val_list)
) # exclude brackets, keep the list sorted in ascending order
app.main_window.graph_object.redraw_graph()
app.main_window.selected_residues_list_object.redraw_res_list()
app.main_window.select_ranges_list_object.redraw_range_list()
app.log_update()
# atom numbers printing and saving shortcut
if event.key() == QtCore.Qt.Key_P:
print('Saved atom list from selction window')
app.main_window.reply_log_object.append(
"Saved atom list from selection window")
app.saving_and_output()
# quit the program shortcut
if event.key() == QtCore.Qt.Key_Q:
print('Hamster ran out!')
app.qapp.quit()
if event.key() == QtCore.Qt.Key_S:
app.save_variables()
if event.key() == QtCore.Qt.Key_L:
app.open_variables()