def _scale_and_move_molecule(self, m, anchor_x, anchor_y):
bbox, bl = m.get_geometry()
maxx, maxy, minx, miny = m.bbox()
if bl:
scale = self.paper.any_to_px(self.paper.standard.bond_length) / bl
else:
scale = 1
# at first we scale to the standard bond length
tr = transform()
tr.set_move(-minx, -miny)
tr.set_scaling(scale)
m.transform(tr)
# then we recalculate the bbox and position the molecule
# we need to decide pos first, it is vital for bbox calculation and normaly done on draw
[a.decide_pos() for a in m.atoms]
maxx, maxy, minx, miny = m.bbox()
m.move(anchor_x - minx, anchor_y - (maxy - miny) / 2 - miny)
# import graphics
# self.molecules.append( graphics.rect( self.paper, coords = m.bbox()))
# self.molecules.append( graphics.rect( self.paper, coords = (anchor_x + (maxx), 100, anchor_x + (maxx) + 2, 300)))
return anchor_x + maxx - minx
def _scale_and_move_molecule(self, m, anchor_x, anchor_y):
bbox, bl = m.get_geometry()
maxx, maxy, minx, miny = m.bbox()
if bl:
scale = self.paper.any_to_px(self.paper.standard.bond_length) / bl
else:
scale = 1
# at first we scale to the standard bond length
tr = transform()
tr.set_move(-minx, -miny)
tr.set_scaling(scale)
m.transform(tr)
# then we recalculate the bbox and position the molecule
# we need to decide pos first, it is vital for bbox calculation and normaly done on draw
[a.decide_pos() for a in m.atoms]
maxx, maxy, minx, miny = m.bbox()
m.move(anchor_x - minx, anchor_y - (maxy - miny) / 2 - miny)
#import graphics
#self.molecules.append( graphics.rect( self.paper, coords = m.bbox()))
#self.molecules.append( graphics.rect( self.paper, coords = (anchor_x + (maxx), 100, anchor_x + (maxx) + 2, 300)))
return anchor_x + maxx - minx
def get_transformed_template(self, n, coords, type="empty", paper=None):
"""type is type of connection - 'bond', 'atom1'(for single atom), 'atom2'(for atom with more than 1 bond), 'empty'"""
pap = paper or Store.app.paper
pap.onread_id_sandbox_activate() # must be here to mangle the ids
current = molecule(pap, package=self.templates[n])
pap.onread_id_sandbox_finish(apply_to=[current]) # id mangling
current.name = ""
self._scale_ratio = 1
trans = transform()
# type empty - just draws the template - no conection
if type == "empty":
xt1, yt1 = current.t_atom.get_xy()
xt2, yt2 = current.next_to_t_atom.get_xy()
x1, y1 = coords
bond_length = Screen.any_to_px(Store.app.paper.standard.bond_length)
current.delete_items([current.t_atom], redraw=0, delete_single_atom=0)
trans.set_move(-xt2, -yt2)
trans.set_scaling(bond_length / math.sqrt((xt1 - xt2) ** 2 + (yt1 - yt2) ** 2))
trans.set_move(x1, y1)
# type atom
elif type == "atom1" or type == "atom2":
xt1, yt1 = current.t_atom.get_xy()
xt2, yt2 = current.next_to_t_atom.get_xy()
x1, y1, x2, y2 = coords
trans.set_move(-xt2, -yt2)
trans.set_scaling(
math.sqrt((x1 - x2) ** 2 + (y1 - y2) ** 2) / math.sqrt((xt1 - xt2) ** 2 + (yt1 - yt2) ** 2)
)
trans.set_rotation(math.atan2(xt1 - xt2, yt1 - yt2) - math.atan2(x1 - x2, y1 - y2))
trans.set_move(x2, y2)
# type bond
elif type == "bond":
if not (current.t_bond_first and current.t_bond_second):
warn("this template is not capable to be added to bond - sorry.")
return None
current.delete_items([current.t_atom], redraw=0, delete_single_atom=0)
xt1, yt1 = current.t_bond_first.get_xy()
xt2, yt2 = current.t_bond_second.get_xy()
x1, y1, x2, y2 = coords
self._scale_ratio = math.sqrt((x1 - x2) ** 2 + (y1 - y2) ** 2) / math.sqrt(
(xt1 - xt2) ** 2 + (yt1 - yt2) ** 2
) # further needed for bond.bond_width transformation
trans.set_move(-xt1, -yt1)
trans.set_rotation(math.atan2(xt1 - xt2, yt1 - yt2) - math.atan2(x1 - x2, y1 - y2))
trans.set_scaling(self._scale_ratio)
trans.set_move(x1, y1)
self.transform_template(current, trans)
# remove obsolete info from template
if type == "atom1":
current.delete_items([current.t_atom], redraw=0, delete_single_atom=0)
elif type == "atom2":
current.t_atom.x = x1
current.t_atom.y = y1
current.t_atom = None
current.t_bond_first = None
current.t_bond_second = None
# return ready template
return current
def get_transformed_template(self, n, coords, type='empty', paper=None):
"""type is type of connection - 'bond', 'atom1'(for single atom), 'atom2'(for atom with more than 1 bond), 'empty'"""
pap = paper or Store.app.paper
pap.onread_id_sandbox_activate() # must be here to mangle the ids
current = molecule(pap, package=self.templates[n])
pap.onread_id_sandbox_finish(apply_to=[current]) # id mangling
current.name = ''
self._scale_ratio = 1
trans = transform()
# type empty - just draws the template - no conection
if type == 'empty':
xt1, yt1 = current.t_atom.get_xy()
xt2, yt2 = current.next_to_t_atom.get_xy()
x1, y1 = coords
bond_length = Screen.any_to_px(
Store.app.paper.standard.bond_length)
current.delete_items([current.t_atom],
redraw=0,
delete_single_atom=0)
trans.set_move(-xt2, -yt2)
trans.set_scaling(bond_length / math.sqrt((xt1 - xt2)**2 +
(yt1 - yt2)**2))
trans.set_move(x1, y1)
#type atom
elif type == 'atom1' or type == 'atom2':
xt1, yt1 = current.t_atom.get_xy()
xt2, yt2 = current.next_to_t_atom.get_xy()
x1, y1, x2, y2 = coords
trans.set_move(-xt2, -yt2)
trans.set_scaling(
math.sqrt((x1 - x2)**2 + (y1 - y2)**2) /
math.sqrt((xt1 - xt2)**2 + (yt1 - yt2)**2))
trans.set_rotation(
math.atan2(xt1 - xt2, yt1 - yt2) -
math.atan2(x1 - x2, y1 - y2))
trans.set_move(x2, y2)
#type bond
elif type == 'bond':
if not (current.t_bond_first and current.t_bond_second):
warn(
"this template is not capable to be added to bond - sorry."
)
return None
current.delete_items([current.t_atom],
redraw=0,
delete_single_atom=0)
xt1, yt1 = current.t_bond_first.get_xy()
xt2, yt2 = current.t_bond_second.get_xy()
x1, y1, x2, y2 = coords
self._scale_ratio = math.sqrt(
(x1 - x2)**2 + (y1 - y2)**2) / math.sqrt(
(xt1 - xt2)**2 + (yt1 - yt2)**
2) # further needed for bond.bond_width transformation
trans.set_move(-xt1, -yt1)
trans.set_rotation(
math.atan2(xt1 - xt2, yt1 - yt2) -
math.atan2(x1 - x2, y1 - y2))
trans.set_scaling(self._scale_ratio)
trans.set_move(x1, y1)
self.transform_template(current, trans)
#remove obsolete info from template
if type == 'atom1':
current.delete_items([current.t_atom],
redraw=0,
delete_single_atom=0)
elif type == 'atom2':
current.t_atom.x = x1
current.t_atom.y = y1
current.t_atom = None
current.t_bond_first = None
current.t_bond_second = None
#return ready template
return current