def get_parallel_signum( l1, l2):
x1a, y1a, x2a, y2a = l1
x1b, y1b, x2b, y2b = l2
if x1a == x2a:
return signum( -x1a + x1b)
elif y1a == y2a:
return signum( -y1a+y1b)
else:
return signum( -x2a+x2b)
def get_parallel_signum(l1, l2):
x1a, y1a, x2a, y2a = l1
x1b, y1b, x2b, y2b = l2
if x1a == x2a:
return signum(-x1a + x1b)
elif y1a == y2a:
return signum(-y1a + y1b)
else:
return signum(-x2a + x2b)
def single_sided_arrow_head (x1,y1,x2,y2,a,b,c,lw): '''last two points of arrow 1->2 a,b,c like tkinter a = leght from point 2 where the head touches the line (out point A) b = total lenght of the head (defines also help point P on the line) c = width Point B will be the outer Point of the head rl = "r" the head is on the right , = "l" left, lw is the line_width of the line the arrow will be attached to''' xa,ya = geometry.elongate_line (x1,y1,x2,y2,-a) xa,ya = geometry.point_at_distance_from_line (x1,y1,xa,ya,-misc.signum(c)*(lw-1.0)/2.0) xp,yp = geometry.elongate_line (x1,y1,x2,y2,-b) xb,yb = geometry.point_at_distance_from_line (x1,y1,xp,yp,c) xc,yc = geometry.point_at_distance_from_line (x1,y1,x2,y2,-misc.signum(c)*(lw-1.0)/2.0) return xa,ya, xc,yc, xb,yb
def resize(self, coords, fix=()):
if not fix:
x1, y1, x2, y2 = misc.normalize_coords(coords)
dx = x2 - x1
dy = y2 - y1
d = (abs(dx) + abs(dy)) / 2
self.coords = (x1, y1, x1 + d, y1 + d)
else:
x1, y1, x2, y2 = coords
dx = (fix[0] - x1) or (fix[0] - x2)
dy = (fix[1] - y2) or (fix[1] - y1)
d = (abs(dx) + abs(dy)) / 2
self.coords = misc.normalize_coords(
(fix[0], fix[1], x1 - (d * misc.signum(dx) or d),
y1 - (d * misc.signum(dy) or d)))
self.paper.coords(self.item, self.coords)
def _valency_to_charge( self, v, charge):
"""sets charge of the atom so that it has minimal free_valency,
returns the 'unused' charge in case it is not comsumed whole"""
ch = misc.signum( charge) * min( abs( charge), v.free_valency)
if charge < 0:
charge += ch
v.charge = -ch
else:
charge -= ch
v.charge = ch
return charge
def _valency_to_charge(self, v, charge):
"""sets charge of the atom so that it has minimal free_valency,
returns the 'unused' charge in case it is not comsumed whole"""
ch = misc.signum(charge) * min(abs(charge), v.free_valency)
if charge < 0:
charge += ch
v.charge = -ch
else:
charge -= ch
v.charge = ch
return charge
def _draw_edge(self, e):
v1, v2 = e.vertices
start = self.transformer.transform_xy(v1.x, v1.y)
end = self.transformer.transform_xy(v2.x, v2.y)
parent = self._create_parent(e, self.top)
if e.order == 1:
self._draw_line(parent, start, end, line_width=self.line_width)
if e.order == 2:
side = 0
# find how to center the bonds
# rings have higher priority in setting the positioning
for ring in self.molecule.get_smallest_independent_cycles():
if v1 in ring and v2 in ring:
side += reduce(operator.add, [
geometry.on_which_side_is_point(
start + end,
(self.transformer.transform_xy(a.x, a.y)))
for a in ring if a != v1 and a != v2
])
# if rings did not decide, use the other neigbors
if not side:
for v in v1.neighbors + v2.neighbors:
if v != v1 and v != v2:
side += geometry.on_which_side_is_point(
start + end,
(self.transformer.transform_xy(v.x, v.y)))
if side:
self._draw_line(parent, start, end, line_width=self.line_width)
x1, y1, x2, y2 = geometry.find_parallel(
start[0], start[1], end[0], end[1],
self.bond_width * misc.signum(side))
self._draw_line(parent, (x1, y1), (x2, y2),
line_width=self.line_width)
else:
for i in (1, -1):
x1, y1, x2, y2 = geometry.find_parallel(
start[0], start[1], end[0], end[1],
i * self.bond_width * 0.5)
self._draw_line(parent, (x1, y1), (x2, y2),
line_width=self.line_width)
elif e.order == 3:
self._draw_line(parent, start, end, line_width=self.line_width)
for i in (1, -1):
x1, y1, x2, y2 = geometry.find_parallel(
start[0], start[1], end[0], end[1],
i * self.bond_width * 0.7)
self._draw_line(parent, (x1, y1), (x2, y2),
line_width=self.line_width)
def read_standard_values( self, standard, old_standard=None):
meta_enabled.read_standard_values( self, standard, old_standard=old_standard)
# wedge width
if not old_standard or (standard.wedge_width != old_standard.wedge_width):
self.wedge_width = Screen.any_to_px( standard.wedge_width)
# line width
if not old_standard or (standard.line_width != old_standard.line_width):
self.line_width = Screen.any_to_px( standard.line_width)
# bond width
if not old_standard or (standard.bond_width != old_standard.bond_width):
if hasattr( self, 'bond_width'):
self.bond_width = misc.signum( self.bond_width) * Screen.any_to_px( standard.bond_width)
else:
self.bond_width = Screen.any_to_px( standard.bond_width)
def resize( self, coords, fix=()):
if not fix:
x1, y1, x2, y2 = misc.normalize_coords( coords)
dx = x2 - x1
dy = y2 - y1
d = (abs( dx) + abs( dy))/2
self.coords = (x1, y1, x1+d, y1+d)
else:
x1, y1, x2, y2 = coords
dx = (fix[0] - x1) or (fix[0] - x2)
dy = (fix[1] - y2) or (fix[1] - y1)
d = (abs( dx) + abs( dy))/2
self.coords = misc.normalize_coords( (fix[0], fix[1], x1-(d*misc.signum( dx) or d), y1-( d*misc.signum( dy) or d)))
self.paper.coords( self.item, self.coords)
def read_standard_values( self, standard, old_standard=None):
meta_enabled.read_standard_values( self, standard, old_standard=old_standard)
# wedge width
if not old_standard or (standard.wedge_width != old_standard.wedge_width):
self.wedge_width = Screen.any_to_px( standard.wedge_width)
# line width
if not old_standard or (standard.line_width != old_standard.line_width):
self.line_width = Screen.any_to_px( standard.line_width)
# bond width
if not old_standard or (standard.bond_width != old_standard.bond_width):
if hasattr( self, 'bond_width'):
self.bond_width = misc.signum( self.bond_width) * Screen.any_to_px( standard.bond_width)
else:
self.bond_width = Screen.any_to_px( standard.bond_width)
def _draw_edge( self, e):
def draw_plain_or_colored_line( _start, _end, second=False):
"""second means if this is not the main line, drawing might be different"""
if not has_shown_vertex or not self.color_bonds:
if not second:
self._draw_line( _start, _end, line_width=self.line_width, capstyle=cairo.LINE_CAP_ROUND)
else:
self._draw_line( _start, _end, line_width=self.line_width, capstyle=cairo.LINE_CAP_BUTT)
else:
self._draw_colored_line( _start, _end, line_width=self.line_width, start_color=color1, end_color=color2)
def draw_plain_or_colored_wedge( _start, _end):
x1, y1 = _start
x2, y2 = _end
x, y, x0, y0 = geometry.find_parallel( x1, y1, x2, y2, self.wedge_width/2.0)
xa, ya, xb, yb = geometry.find_parallel( x1, y1, x2, y2, self.line_width/2.0)
# no coloring now
if not has_shown_vertex or not self.color_bonds:
self._create_cairo_path( [(xa, ya), (x0, y0), (2*x2-x0, 2*y2-y0), (2*x1-xa, 2*y1-ya)], closed=True)
self.context.set_source_rgb( 0,0,0)
self.context.fill()
else:
# ratio 0.4 looks better than 0.5 because the area difference
# is percieved more than length difference
ratio = 0.4
xm1 = ratio*xa + (1-ratio)*x0
ym1 = ratio*ya + (1-ratio)*y0
xm2 = (1-ratio)*(2*x2-x0) + ratio*(2*x1-xa)
ym2 = (1-ratio)*(2*y2-y0) + ratio*(2*y1-ya)
self.context.set_source_rgb( *color1)
self._create_cairo_path( [(xa,ya), (xm1,ym1), (xm2,ym2), (2*x1-xa, 2*y1-ya)], closed=True)
self.context.fill()
self.context.set_source_rgb( *color2)
self._create_cairo_path( [(xm1,ym1), (x0, y0), (2*x2-x0, 2*y2-y0), (xm2,ym2)], closed=True)
self.context.fill()
def draw_plain_or_colored_hatch( _start, _end):
x1, y1 = _start
x2, y2 = _end
# no coloring now
x, y, x0, y0 = geometry.find_parallel( x1, y1, x2, y2, self.wedge_width/2.0)
xa, ya, xb, yb = geometry.find_parallel( x1, y1, x2, y2, self.line_width/2.0)
d = math.sqrt( (x1-x2)**2 + (y1-y2)**2) # length of the bond
if d == 0:
return # to prevent division by zero
dx1 = (x0 - xa)/d
dy1 = (y0 - ya)/d
dx2 = (2*x2 -x0 -2*x1 +xa)/d
dy2 = (2*y2 -y0 -2*y1 +ya)/d
# we have to decide if the first line should be at the position of the first atom
draw_start = 1 # is index not boolean
if not v1 in self._vertex_to_bbox and v1.occupied_valency > 1:
draw_start = 1
draw_end = 1 # is added to index not boolean
if not v2 in self._vertex_to_bbox and v2.occupied_valency > 1:
draw_end = 0
# adjust the step length
step_size = 2*(self.line_width)
ns = round( d / step_size) or 1
step_size = d / ns
# now we finally draw
self.context.set_line_cap( cairo.LINE_CAP_BUTT)
self.context.set_source_rgb( *color1)
middle = 0.5 * (draw_start + int( round( d/ step_size)) + draw_end - 2)
for i in range( draw_start, int( round( d/ step_size)) +draw_end):
coords = [xa+dx1*i*step_size, ya+dy1*i*step_size, 2*x1-xa+dx2*i*step_size, 2*y1-ya+dy2*i*step_size]
if coords[0] == coords[2] and coords[1] == coords[3]:
if (dx1+dx2) > (dy1+dy2):
coords[0] += 1
else:
coords[1] += 1
self._create_cairo_path( [coords[:2],coords[2:]])
if i >= middle:
self.context.stroke()
self.context.set_source_rgb( *color2)
self.context.stroke()
# code itself
# at first detect the need to make 3D adjustments
self._transform = transform3d.transform3d()
self._invtransform = transform3d.transform3d()
transform = None
if e.order > 1:
atom1,atom2 = e.vertices
for n in atom1.neighbors + atom2.neighbors:
# e.atom1 and e.atom2 are in this list as well
if n.z != 0:
# engage 3d transform prior to detection of where to draw
transform = self._get_3dtransform_for_drawing( e)
#transform = None
break
if transform:
for n in atom1.neighbors + atom2.neighbors:
n.coords = transform.transform_xyz( *n.coords)
self._transform = transform
self._invtransform = transform.get_inverse()
# // end of 3D adjustments
# now the code itself
coords = self._where_to_draw_from_and_to( e)
if coords:
start = coords[:2]
end = coords[2:]
v1, v2 = e.vertices
if self.color_bonds:
color1 = self.atom_colors.get( v1.symbol, (0,0,0))
color2 = self.atom_colors.get( v2.symbol, (0,0,0))
else:
color1 = color2 = (0,0,0)
has_shown_vertex = bool( [1 for _v in e.vertices if _v in self._vertex_to_bbox])
if e.order == 1:
if e.type == 'w':
draw_plain_or_colored_wedge( start, end)
elif e.type == 'h':
draw_plain_or_colored_hatch( start, end)
else:
draw_plain_or_colored_line( start, end)
if e.order == 2:
side = 0
# find how to center the bonds
# rings have higher priority in setting the positioning
in_ring = False
for ring in self.molecule.get_smallest_independent_cycles_dangerous_and_cached():
double_bonds = len( [b for b in self.molecule.vertex_subgraph_to_edge_subgraph(ring) if b.order == 2])
if v1 in ring and v2 in ring:
in_ring = True
side += double_bonds * reduce( operator.add, [geometry.on_which_side_is_point( start+end, (a.x,a.y)) for a in ring if a!=v1 and a!=v2])
# if rings did not decide, use the other neigbors
if not side:
for v in v1.neighbors + v2.neighbors:
if v != v1 and v!= v2:
side += geometry.on_which_side_is_point( start+end, (v.x, v.y))
# if neighbors did not decide either
if not side and (in_ring or not has_shown_vertex):
if in_ring:
# we don't want centered bonds inside rings
side = 1 # select arbitrary value
else:
# bond between two unshown atoms - we want to center them only in some cases
if len( v1.neighbors) == 1 and len( v2.neighbors) == 1:
# both atoms have only one neighbor
side = 0
elif len( v1.neighbors) < 3 and len( v2.neighbors) < 3:
# try to figure out which side is more towards the center of the molecule
side = reduce( operator.add, [geometry.on_which_side_is_point( start+end, (a.x,a.y))
for a in self.molecule.vertices if a!=v1 and a!=v2], 0)
if not side:
side = 1 # we choose arbitrary value, we don't want centering
if side:
draw_plain_or_colored_line( start, end)
x1, y1, x2, y2 = geometry.find_parallel( start[0], start[1], end[0], end[1], self.bond_width*misc.signum( side))
# shorten the second line
length = geometry.point_distance( x1,y1,x2,y2)
if v2 not in self._vertex_to_bbox:
x2, y2 = geometry.elongate_line( x1, y1, x2, y2, -self.bond_second_line_shortening*length)
if v1 not in self._vertex_to_bbox:
x1, y1 = geometry.elongate_line( x2, y2, x1, y1, -self.bond_second_line_shortening*length)
draw_plain_or_colored_line( (x1, y1), (x2, y2), second=True)
else:
for i in (1,-1):
x1, y1, x2, y2 = geometry.find_parallel( start[0], start[1], end[0], end[1], i*self.bond_width*0.5)
draw_plain_or_colored_line( (x1, y1), (x2, y2))
elif e.order == 3:
self._draw_line( start, end, line_width=self.line_width)
for i in (1,-1):
x1, y1, x2, y2 = geometry.find_parallel( start[0], start[1], end[0], end[1], i*self.bond_width*0.7)
draw_plain_or_colored_line( (x1, y1), (x2, y2), second=True)
if transform:
# if transform was used, we need to transform back
for n in atom1.neighbors + atom2.neighbors:
n.coords = self._invtransform.transform_xyz( *n.coords)
def _draw_edge( self, e):
v1, v2 = e.vertices
start = self.transformer.transform_xy( v1.x, v1.y)
end = self.transformer.transform_xy( v2.x, v2.y)
parent = self._create_parent( e, self.top)
if e.order == 1:
self._draw_line( parent, start, end, line_width=self.line_width)
if e.order == 2:
side = 0
# find how to center the bonds
# rings have higher priority in setting the positioning
for ring in self.molecule.get_smallest_independent_cycles():
if v1 in ring and v2 in ring:
side += reduce( operator.add, [geometry.on_which_side_is_point( start+end, (self.transformer.transform_xy( a.x,a.y))) for a in ring if a!=v1 and a!=v2])
# if rings did not decide, use the other neigbors
if not side:
for v in v1.neighbors + v2.neighbors:
if v != v1 and v!= v2:
side += geometry.on_which_side_is_point( start+end, (self.transformer.transform_xy( v.x, v.y)))
if side:
self._draw_line( parent, start, end, line_width=self.line_width)
x1, y1, x2, y2 = geometry.find_parallel( start[0], start[1], end[0], end[1], self.bond_width*misc.signum( side))
self._draw_line( parent, (x1, y1), (x2, y2), line_width=self.line_width)
else:
for i in (1,-1):
x1, y1, x2, y2 = geometry.find_parallel( start[0], start[1], end[0], end[1], i*self.bond_width*0.5)
self._draw_line( parent, (x1, y1), (x2, y2), line_width=self.line_width)
elif e.order == 3:
self._draw_line( parent, start, end, line_width=self.line_width)
for i in (1,-1):
x1, y1, x2, y2 = geometry.find_parallel( start[0], start[1], end[0], end[1], i*self.bond_width*0.7)
self._draw_line( parent, (x1, y1), (x2, y2), line_width=self.line_width)
def done(self, button):
"""called on dialog exit"""
self.dialog.deactivate()
if button != _('OK'):
pass
else:
#print self.marks.get()
# apply changes
for o in self.items:
change = 0
# ATOM
if o.object_type == 'atom':
a = self.atom_show.index(Pmw.SELECT)
if a != 2:
o.show = a
change = 1
# positionning
a = self.atom_pos.index(Pmw.SELECT)
if a != 2:
o.pos = ('center-first', 'center-last')[a]
change = 1
if self.atom_charge.get():
a = int(self.atom_charge.get())
if hasattr(o, 'charge') and o.charge != a:
o.charge = a
change = 1
# hydrogens
a = int(self.atom_show_h.index(Pmw.SELECT))
if a != 2:
o.show_hydrogens = a
change = 1
# font is in common now
# BOND
elif o.object_type == 'bond':
# width is in common now
# bond_width
d = Screen.any_to_px(self.bond_dist.getvalue())
if d:
if d != abs(o.bond_width):
o.bond_width = d * misc.signum(o.bond_width)
change = 1
# wedge_width
d = Screen.any_to_px(self.wedge_width.getvalue())
if d:
if d != o.wedge_width:
o.wedge_width = d
change = 1
# ratio
ratio = self.double_length_ratio.getvalue()
if ratio:
ratio = float(self.double_length_ratio.getvalue())
if ratio != o.double_length_ratio:
o.double_length_ratio = ratio
change = 1
# ARROW - most is in common now
elif o.object_type == 'arrow':
if self.arrow_start_changed:
o.set_pins(start=self.arrow_start.get())
change = 1
if self.arrow_end_changed:
o.set_pins(end=self.arrow_end.get())
change = 1
if self.spline_changed:
o.spline = self.spline.get()
change = 1
# TEXT - all is in common now
# PLUS - all is in common now
# VECTOR - all is in common now
# COMMON PROPERTIES
# LINE COLOR
if hasattr(o, 'line_color') and self.line_color.color:
if self.line_color.color != o.line_color:
o.line_color = self.line_color.color
change = 1
# AREA COLOR
if hasattr(o, 'area_color') and self.area_color.color:
if self.area_color.color != o.area_color:
o.area_color = self.area_color.color
change = 1
# LINE WIDTH
if hasattr(o, 'line_width'):
w = Screen.any_to_px(self.line_width.getvalue())
if w:
if w != o.line_width:
o.line_width = w
change = 1
# FONT
if hasattr(o, 'font_family'):
if self.font_size.get():
a = int(self.font_size.get())
o.font_size = a
change = 1
if self.font_family.getcurselection(
) and self.font_family.getcurselection(
)[0] != self.used_family:
a = self.font_family.getcurselection()[0]
o.font_family = a
change = 1
# APPLY THE CHANGES
if change:
o.redraw()
self.changes_made = 1
self.cleanup()
def done( self, button):
"""called on dialog exit"""
self.dialog.deactivate()
if button != _('OK'):
pass
else:
#print(self.marks.get())
# apply changes
for o in self.items:
change = 0
# ATOM
if o.object_type == 'atom':
a = self.atom_show.index( Pmw.SELECT)
if a != 2:
o.show = a
change = 1
# positionning
a = self.atom_pos.index( Pmw.SELECT)
if a != 2:
o.pos = ('center-first', 'center-last')[ a]
change = 1
if self.atom_charge.get():
a = int( self.atom_charge.get())
if hasattr( o, 'charge') and o.charge != a:
o.charge = a
change = 1
# hydrogens
a = int( self.atom_show_h.index( Pmw.SELECT))
if a != 2:
o.show_hydrogens = a
change = 1
# font is in common now
# BOND
elif o.object_type == 'bond':
# width is in common now
# bond_width
d = Screen.any_to_px( self.bond_dist.getvalue())
if d:
if d != abs( o.bond_width):
o.bond_width = d * misc.signum( o.bond_width)
change = 1
# wedge_width
d = Screen.any_to_px( self.wedge_width.getvalue())
if d:
if d != o.wedge_width:
o.wedge_width = d
change = 1
# ratio
ratio = self.double_length_ratio.getvalue()
if ratio:
ratio = float( self.double_length_ratio.getvalue())
if ratio != o.double_length_ratio:
o.double_length_ratio = ratio
change = 1
# ARROW - most is in common now
elif o.object_type == 'arrow':
if self.arrow_start_changed:
o.set_pins( start = self.arrow_start.get())
change = 1
if self.arrow_end_changed:
o.set_pins( end = self.arrow_end.get())
change = 1
if self.spline_changed:
o.spline = self.spline.get()
change = 1
# TEXT - all is in common now
# PLUS - all is in common now
# VECTOR - all is in common now
# COMMON PROPERTIES
# LINE COLOR
if hasattr( o, 'line_color') and self.line_color.color:
if self.line_color.color != o.line_color:
o.line_color = self.line_color.color
change = 1
# AREA COLOR
if hasattr( o, 'area_color') and self.area_color.color:
if self.area_color.color != o.area_color:
o.area_color = self.area_color.color
change = 1
# LINE WIDTH
if hasattr( o, 'line_width'):
w = Screen.any_to_px( self.line_width.getvalue())
if w:
if w != o.line_width:
o.line_width = w
change = 1
# FONT
if hasattr( o, 'font_family'):
if self.font_size.get():
a = int( self.font_size.get())
o.font_size = a
change = 1
if self.font_family.getcurselection() and self.font_family.getcurselection()[0] != self.used_family:
a = self.font_family.getcurselection()[0]
o.font_family = a
change = 1
# APPLY THE CHANGES
if change:
o.redraw()
self.changes_made = 1
self.cleanup()
def _draw_edge(self, e):
def draw_plain_or_colored_line(_start, _end, second=False):
"""second means if this is not the main line, drawing might be different"""
if not has_shown_vertex or not self.color_bonds:
if not second:
self._draw_line(_start,
_end,
line_width=self.line_width,
capstyle=cairo.LINE_CAP_ROUND)
else:
self._draw_line(_start,
_end,
line_width=self.line_width,
capstyle=cairo.LINE_CAP_BUTT)
else:
self._draw_colored_line(_start,
_end,
line_width=self.line_width,
start_color=color1,
end_color=color2)
def draw_plain_or_colored_wedge(_start, _end):
x1, y1 = _start
x2, y2 = _end
x, y, x0, y0 = geometry.find_parallel(x1, y1, x2, y2,
self.wedge_width / 2.0)
xa, ya, xb, yb = geometry.find_parallel(x1, y1, x2, y2,
self.line_width / 2.0)
# no coloring now
if not has_shown_vertex or not self.color_bonds:
self._create_cairo_path([(xa, ya), (x0, y0),
(2 * x2 - x0, 2 * y2 - y0),
(2 * x1 - xa, 2 * y1 - ya)],
closed=True)
self.context.set_source_rgb(0, 0, 0)
self.context.fill()
else:
# ratio 0.4 looks better than 0.5 because the area difference
# is percieved more than length difference
ratio = 0.4
xm1 = ratio * xa + (1 - ratio) * x0
ym1 = ratio * ya + (1 - ratio) * y0
xm2 = (1 - ratio) * (2 * x2 - x0) + ratio * (2 * x1 - xa)
ym2 = (1 - ratio) * (2 * y2 - y0) + ratio * (2 * y1 - ya)
self.context.set_source_rgb(*color1)
self._create_cairo_path([(xa, ya), (xm1, ym1), (xm2, ym2),
(2 * x1 - xa, 2 * y1 - ya)],
closed=True)
self.context.fill()
self.context.set_source_rgb(*color2)
self._create_cairo_path([(xm1, ym1), (x0, y0),
(2 * x2 - x0, 2 * y2 - y0),
(xm2, ym2)],
closed=True)
self.context.fill()
def draw_plain_or_colored_hatch(_start, _end):
x1, y1 = _start
x2, y2 = _end
# no coloring now
x, y, x0, y0 = geometry.find_parallel(x1, y1, x2, y2,
self.wedge_width / 2.0)
xa, ya, xb, yb = geometry.find_parallel(x1, y1, x2, y2,
self.line_width / 2.0)
d = math.sqrt((x1 - x2)**2 + (y1 - y2)**2) # length of the bond
if d == 0:
return # to prevent division by zero
dx1 = (x0 - xa) / d
dy1 = (y0 - ya) / d
dx2 = (2 * x2 - x0 - 2 * x1 + xa) / d
dy2 = (2 * y2 - y0 - 2 * y1 + ya) / d
# we have to decide if the first line should be at the position of the first atom
draw_start = 1 # is index not boolean
if not v1 in self._vertex_to_bbox and v1.occupied_valency > 1:
draw_start = 1
draw_end = 1 # is added to index not boolean
if not v2 in self._vertex_to_bbox and v2.occupied_valency > 1:
draw_end = 0
# adjust the step length
step_size = 2 * (self.line_width)
ns = round(d / step_size) or 1
step_size = d / ns
# now we finally draw
self.context.set_line_cap(cairo.LINE_CAP_BUTT)
self.context.set_source_rgb(*color1)
middle = 0.5 * (draw_start + int(round(d / step_size)) + draw_end -
2)
for i in range(draw_start, int(round(d / step_size)) + draw_end):
coords = [
xa + dx1 * i * step_size, ya + dy1 * i * step_size,
2 * x1 - xa + dx2 * i * step_size,
2 * y1 - ya + dy2 * i * step_size
]
if coords[0] == coords[2] and coords[1] == coords[3]:
if (dx1 + dx2) > (dy1 + dy2):
coords[0] += 1
else:
coords[1] += 1
self._create_cairo_path([coords[:2], coords[2:]])
if i >= middle:
self.context.stroke()
self.context.set_source_rgb(*color2)
self.context.stroke()
# code itself
# at first detect the need to make 3D adjustments
self._transform = transform3d.transform3d()
self._invtransform = transform3d.transform3d()
transform = None
if e.order > 1:
atom1, atom2 = e.vertices
for n in atom1.neighbors + atom2.neighbors:
# e.atom1 and e.atom2 are in this list as well
if n.z != 0:
# engage 3d transform prior to detection of where to draw
transform = self._get_3dtransform_for_drawing(e)
#transform = None
break
if transform:
for n in atom1.neighbors + atom2.neighbors:
n.coords = transform.transform_xyz(*n.coords)
self._transform = transform
self._invtransform = transform.get_inverse()
# // end of 3D adjustments
# now the code itself
coords = self._where_to_draw_from_and_to(e)
if coords:
start = coords[:2]
end = coords[2:]
v1, v2 = e.vertices
if self.color_bonds:
color1 = self.atom_colors.get(v1.symbol, (0, 0, 0))
color2 = self.atom_colors.get(v2.symbol, (0, 0, 0))
else:
color1 = color2 = (0, 0, 0)
has_shown_vertex = bool(
[1 for _v in e.vertices if _v in self._vertex_to_bbox])
if e.order == 1:
if e.type == 'w':
draw_plain_or_colored_wedge(start, end)
elif e.type == 'h':
draw_plain_or_colored_hatch(start, end)
else:
draw_plain_or_colored_line(start, end)
if e.order == 2:
side = 0
# find how to center the bonds
# rings have higher priority in setting the positioning
in_ring = False
for ring in self.molecule.get_smallest_independent_cycles_dangerous_and_cached(
):
double_bonds = len([
b for b in
self.molecule.vertex_subgraph_to_edge_subgraph(ring)
if b.order == 2
])
if v1 in ring and v2 in ring:
in_ring = True
side += double_bonds * reduce(operator.add, [
geometry.on_which_side_is_point(
start + end, (a.x, a.y))
for a in ring if a != v1 and a != v2
])
# if rings did not decide, use the other neigbors
if not side:
for v in v1.neighbors + v2.neighbors:
if v != v1 and v != v2:
side += geometry.on_which_side_is_point(
start + end, (v.x, v.y))
# if neighbors did not decide either
if not side and (in_ring or not has_shown_vertex):
if in_ring:
# we don't want centered bonds inside rings
side = 1 # select arbitrary value
else:
# bond between two unshown atoms - we want to center them only in some cases
if len(v1.neighbors) == 1 and len(v2.neighbors) == 1:
# both atoms have only one neighbor
side = 0
elif len(v1.neighbors) < 3 and len(v2.neighbors) < 3:
# try to figure out which side is more towards the center of the molecule
side = reduce(operator.add, [
geometry.on_which_side_is_point(
start + end, (a.x, a.y))
for a in self.molecule.vertices
if a != v1 and a != v2
], 0)
if not side:
side = 1 # we choose arbitrary value, we don't want centering
if side:
draw_plain_or_colored_line(start, end)
x1, y1, x2, y2 = geometry.find_parallel(
start[0], start[1], end[0], end[1],
self.bond_width * misc.signum(side))
# shorten the second line
length = geometry.point_distance(x1, y1, x2, y2)
if v2 not in self._vertex_to_bbox:
x2, y2 = geometry.elongate_line(
x1, y1, x2, y2,
-self.bond_second_line_shortening * length)
if v1 not in self._vertex_to_bbox:
x1, y1 = geometry.elongate_line(
x2, y2, x1, y1,
-self.bond_second_line_shortening * length)
draw_plain_or_colored_line((x1, y1), (x2, y2), second=True)
else:
for i in (1, -1):
x1, y1, x2, y2 = geometry.find_parallel(
start[0], start[1], end[0], end[1],
i * self.bond_width * 0.5)
draw_plain_or_colored_line((x1, y1), (x2, y2))
elif e.order == 3:
self._draw_line(start, end, line_width=self.line_width)
for i in (1, -1):
x1, y1, x2, y2 = geometry.find_parallel(
start[0], start[1], end[0], end[1],
i * self.bond_width * 0.7)
draw_plain_or_colored_line((x1, y1), (x2, y2), second=True)
if transform:
# if transform was used, we need to transform back
for n in atom1.neighbors + atom2.neighbors:
n.coords = self._invtransform.transform_xyz(*n.coords)