def get_scaling( self): """computes the value of scaling from self""" x01, y01, x02, y02 = [0, 0, 100, 100] x11, y11, x12, y12 = self.transform_4( (x01, y01, x02, y02)) l1 = geometry.point_distance( x01, y01, x02, y02) l2 = geometry.point_distance( x11, y11, x12, y12) return l2/l1
def _where_to_draw_from_and_to( self, b):
def fix_bbox( a):
x, y = a.x, a.y
data = self._vertex_to_bbox.get( a, None)
if data:
(ox, oy), bbox = data
dx = x - ox
dy = y - oy
bbox = [bbox[0]+dx,bbox[1]+dy,bbox[2]+dx,bbox[3]+dy]
return bbox
return None
# at first check if the bboxes are not overlapping
atom1, atom2 = b.vertices
x1, y1 = atom1.x, atom1.y
x2, y2 = atom2.x, atom2.y
bbox1 = fix_bbox( atom1)
bbox2 = fix_bbox( atom2)
if bbox1 and bbox2 and geometry.do_rectangles_intersect( bbox1, bbox2):
return None
# then we continue with computation
if bbox1:
x1, y1 = geometry.intersection_of_line_and_rect( (x1,y1,x2,y2), bbox1, round_edges=0)
if bbox2:
x2, y2 = geometry.intersection_of_line_and_rect( (x1,y1,x2,y2), bbox2, round_edges=0)
if geometry.point_distance( x1, y1, x2, y2) <= 1.0:
return None
else:
return (x1, y1, x2, y2)
def _where_to_draw_from_and_to(self, b):
def fix_bbox(a):
x, y = a.x, a.y
data = self._vertex_to_bbox.get(a, None)
if data:
(ox, oy), bbox = data
dx = x - ox
dy = y - oy
bbox = [bbox[0] + dx, bbox[1] + dy, bbox[2] + dx, bbox[3] + dy]
return bbox
return None
# at first check if the bboxes are not overlapping
atom1, atom2 = b.vertices
x1, y1 = atom1.x, atom1.y
x2, y2 = atom2.x, atom2.y
bbox1 = fix_bbox(atom1)
bbox2 = fix_bbox(atom2)
if bbox1 and bbox2 and geometry.do_rectangles_intersect(bbox1, bbox2):
return None
# then we continue with computation
if bbox1:
x1, y1 = geometry.intersection_of_line_and_rect((x1, y1, x2, y2),
bbox1,
round_edges=0)
if bbox2:
x2, y2 = geometry.intersection_of_line_and_rect((x1, y1, x2, y2),
bbox2,
round_edges=0)
if geometry.point_distance(x1, y1, x2, y2) <= 1.0:
return None
else:
return (x1, y1, x2, y2)
def _draw_colored_line( self, start, end, line_width=1, capstyle=cairo.LINE_CAP_BUTT,
start_color=(0,0,0), end_color=(0,0,0)):
x1,y1 = start
x2,y2 = end
length = geometry.point_distance( x1,y1,x2,y2)
xn2,yn2 = geometry.elongate_line( x1,y1,x2,y2, -0.5*length)
line1 = [(x1,y1),(xn2,yn2)]
xn1,yn1 = geometry.elongate_line( x2,y2,x1,y1, -0.5*length)
line2 = [(xn1,yn1),(x2,y2)]
self.context.set_line_cap( cairo.LINE_CAP_BUTT) # this is forced here
self.context.set_line_width( line_width)
for line,color in zip( [line1,line2], [start_color,end_color]):
self.context.set_source_rgb( *color)
self._create_cairo_path( line, closed=False)
self.context.stroke()
def _draw_colored_line(self,
start,
end,
line_width=1,
capstyle=cairo.LINE_CAP_BUTT,
start_color=(0, 0, 0),
end_color=(0, 0, 0)):
x1, y1 = start
x2, y2 = end
length = geometry.point_distance(x1, y1, x2, y2)
xn2, yn2 = geometry.elongate_line(x1, y1, x2, y2, -0.5 * length)
line1 = [(x1, y1), (xn2, yn2)]
xn1, yn1 = geometry.elongate_line(x2, y2, x1, y1, -0.5 * length)
line2 = [(xn1, yn1), (x2, y2)]
self.context.set_line_cap(cairo.LINE_CAP_BUTT) # this is forced here
self.context.set_line_width(line_width)
for line, color in zip([line1, line2], [start_color, end_color]):
self.context.set_source_rgb(*color)
self._create_cairo_path(line, closed=False)
self.context.stroke()
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):
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)
