def test_gle( self ):
from OpenGL.GLE import (
gleSetJoinStyle,
TUBE_NORM_EDGE, TUBE_JN_ANGLE, TUBE_JN_CAP,
glePolyCone,
)
if (gleSetJoinStyle):
gleSetJoinStyle(TUBE_NORM_EDGE | TUBE_JN_ANGLE | TUBE_JN_CAP)
glePolyCone(((-6.0, 6.0, 0.0), (6.0, 6.0, 0.0), (6.0, -6.0, 0.0), (-6.0, -6.0, 0.0), (-6.0, 6.0, 0.0), (6.0, 6.0, 0.0)),
((0.0, 0.0, 0.0), (0.0, 0.8, 0.3), (0.8, 0.3, 0.0), (0.2, 0.3, 0.9), (0.2, 0.8, 0.5), (0.0, 0.0, 0.0)), (1, 1, 3, 0.5, 2, 1))
else:
logging.warn("No GLE extrusion library")
def drawchunk(self, glpane, chunk, memo, highlighted):
"""
Draws reduced representation of a protein chunk.
"""
structure, total_length, ca_list, n_sec = memo
style = self.proteinStyle
scaleFactor = self.proteinStyleScaleFactor
resolution = self.proteinStyleQuality
scaling = self.proteinStyleScaling
smooth = self.proteinStyleSmooth
gleSetJoinStyle(TUBE_JN_ANGLE | TUBE_NORM_PATH_EDGE | TUBE_JN_CAP | TUBE_CONTOUR_CLOSED )
current_sec = 0
for sec, secondary in structure:
# Number of atoms in SS element including dummy atoms.
n_atoms = len(sec)
# The length should be at least 3.
if n_atoms >= 3:
# Alpha carbon trace styles. Simple but fast.
if style == PROTEIN_STYLE_CA_WIRE or \
style == PROTEIN_STYLE_CA_CYLINDER or \
style == PROTEIN_STYLE_CA_BALL_STICK:
for n in range( 1, n_atoms-2 ):
pos0, ss0, aa0, idx0, dpos0, cbpos0 = sec[n - 1]
pos1, ss1, aa1, idx1, dpos1, cbpos1 = sec[n]
pos2, ss2, aa2, idx2, dpos2, cbpos2 = sec[n + 1]
color = self._get_aa_color(chunk,
idx1,
total_length,
ss1,
aa1,
current_sec,
n_sec)
if style == PROTEIN_STYLE_CA_WIRE:
if pos0:
drawline(color,
pos1 + 0.5 * (pos0 - pos1),
pos1,
width=5,
isSmooth=True)
if pos2:
drawline(color,
pos1,
pos1 + 0.5 * (pos2 - pos1),
width=5,
isSmooth=True)
else:
if pos0:
drawcylinder(color,
pos1 + 0.5 * (pos0 - pos1),
pos1,
0.25 * scaleFactor,
capped=1)
if style == PROTEIN_STYLE_CA_BALL_STICK:
drawsphere(color, pos1, 0.5 * scaleFactor, 2)
else:
drawsphere(color, pos1, 0.25 * scaleFactor, 2)
if pos2:
drawcylinder(color,
pos1,
pos1 + 0.5 * (pos2 - pos1),
0.25 * scaleFactor,
capped=1)
elif style == PROTEIN_STYLE_PEPTIDE_TILES:
for n in range( 1, n_atoms-2 ):
pos0, ss0, aa0, idx0, dpos0, cbpos0 = sec[n - 1]
pos1, ss1, aa1, idx1, dpos1, cbpos1 = sec[n]
color = self._get_aa_color(chunk,
idx1,
total_length,
ss1,
aa1,
current_sec,
n_sec)
tri = []
nor = []
col = []
elif style == PROTEIN_STYLE_TUBE or \
style == PROTEIN_STYLE_LADDER or \
style == PROTEIN_STYLE_ZIGZAG or \
style == PROTEIN_STYLE_FLAT_RIBBON or \
style == PROTEIN_STYLE_SOLID_RIBBON or \
style == PROTEIN_STYLE_SIMPLE_CARTOONS or \
style == PROTEIN_STYLE_FANCY_CARTOONS:
tube_pos = []
tube_col = []
tube_rad = []
tube_dpos = []
for n in range( 2, n_atoms-2 ):
pos00, ss00, a00, idx00, dpos00, cbpos00 = sec[n - 2]
pos0, ss0, aa0, idx0, dpos0, cbpos0 = sec[n - 1]
pos1, ss1, aa1, idx1, dpos1, cbpos1 = sec[n]
pos2, ss2, aa2, idx2, dpos2, cbpos2 = sec[n + 1]
pos22, ss22, aa22, idx22, dpos22, cbpos22 = sec[n + 2]
color = self._get_aa_color(chunk,
idx1,
total_length,
ss1,
aa1,
current_sec,
n_sec)
rad = 0.25 * scaleFactor
if style == PROTEIN_STYLE_TUBE and \
scaling == 1:
if secondary > 0:
rad *= 2.0
if n == 2:
if pos0:
tube_pos.append(pos00)
tube_col.append(V(color))
tube_rad.append(rad)
tube_dpos.append(dpos1)
tube_pos.append(pos0)
tube_col.append(V(color))
tube_rad.append(rad)
tube_dpos.append(dpos1)
if style == PROTEIN_STYLE_LADDER:
drawcylinder(color, pos1, cbpos1, rad * 0.75)
drawsphere(color, cbpos1, rad * 1.5, 2)
if pos1:
tube_pos.append(pos1)
tube_col.append(V(color))
tube_rad.append(rad)
tube_dpos.append(dpos1)
if n == n_atoms - 3:
if pos2:
tube_pos.append(pos2)
tube_col.append(V(color))
tube_rad.append(rad)
tube_dpos.append(dpos1)
tube_pos.append(pos22)
tube_col.append(V(color))
tube_rad.append(rad)
tube_dpos.append(dpos1)
# For smoothed helices we need to add virtual atoms
# located approximately at the centers of peptide bonds
# but slightly moved away from the helix axis.
new_tube_pos = []
new_tube_col = []
new_tube_rad = []
new_tube_dpos = []
if smooth and \
secondary == 1:
for p in range(len(tube_pos)):
new_tube_pos.append(tube_pos[p])
new_tube_col.append(tube_col[p])
new_tube_rad.append(tube_rad[p])
new_tube_dpos.append(tube_dpos[p])
if p > 1 and p < len(tube_pos) - 3:
pv = tube_pos[p-1] - tube_pos[p]
nv = tube_pos[p+2] - tube_pos[p+1]
mi = 0.5 * (tube_pos[p+1] + tube_pos[p])
# The coefficient below was handpicked to make
# the helices approximately round.
mi -= 0.75 * norm(nv+pv)
new_tube_pos.append(mi)
new_tube_col.append(0.5*(tube_col[p]+tube_col[p+1]))
new_tube_rad.append(0.5*(tube_rad[p]+tube_rad[p+1]))
new_tube_dpos.append(0.5*(tube_dpos[p]+tube_dpos[p+1]))
tube_pos = new_tube_pos
tube_col = new_tube_col
tube_rad = new_tube_rad
tube_dpos = new_tube_dpos
if secondary != 1 or \
style != PROTEIN_STYLE_SIMPLE_CARTOONS:
tube_pos, tube_col, tube_rad, tube_dpos = make_tube(
tube_pos,
tube_col,
tube_rad,
tube_dpos,
resolution=resolution)
if style == PROTEIN_STYLE_ZIGZAG or \
style == PROTEIN_STYLE_FLAT_RIBBON or \
style == PROTEIN_STYLE_SOLID_RIBBON or \
style == PROTEIN_STYLE_SIMPLE_CARTOONS or \
style == PROTEIN_STYLE_FANCY_CARTOONS:
last_pos = None
last_width = 1.0
reset = False
# Find SS element widths and determine width increment.
if secondary == 0:
# Coils have a constant width.
width = scaleFactor * 0.1
dw = 0.0
elif secondary == 1:
# Helices expand and shrink at the ends.
width = scaleFactor * 0.1
dw = (1.0 * scaleFactor) / (resolution - 3)
else:
# Strands just shrink at the C-terminal end.
width = scaleFactor * 1.0
dw = (1.6 * scaleFactor) / (1.5 * resolution - 3)
if style == PROTEIN_STYLE_FLAT_RIBBON or \
style == PROTEIN_STYLE_SOLID_RIBBON or \
style == PROTEIN_STYLE_SIMPLE_CARTOONS or \
style == PROTEIN_STYLE_FANCY_CARTOONS:
tri_arr0 = []
nor_arr0 = []
col_arr0 = []
if style == PROTEIN_STYLE_SOLID_RIBBON or \
style == PROTEIN_STYLE_SIMPLE_CARTOONS or \
style == PROTEIN_STYLE_FANCY_CARTOONS:
tri_arr1 = []
nor_arr1 = []
col_arr1 = []
tri_arr2 = []
nor_arr2 = []
col_arr2 = []
tri_arr3 = []
nor_arr3 = []
col_arr3 = []
from copy import copy
new_tube_dpos = copy(tube_dpos)
for n in range(1, len(tube_pos)-1):
pos = tube_pos[n]
col = tube_col[n][0]
col2 = tube_col[n+1][0]
if last_pos:
next_pos = tube_pos[n+1]
dpos1 = last_width * tube_dpos[n-1]
dpos2 = width * tube_dpos[n]
ddpos = dpos1-dpos2
if reset:
dpos1 = dpos2
reset = False
if self.proteinStyle == PROTEIN_STYLE_ZIGZAG:
drawline(col, last_pos-dpos1, pos-dpos2, width=3)
drawline(col, last_pos+dpos1, pos+dpos2, width=3)
drawline(col, last_pos-dpos1, pos+dpos2, width=1)
drawline(col, pos-dpos2, pos+dpos2, width=1)
drawline(col, last_pos-dpos1, last_pos+dpos1, width=1)
if self.proteinStyle == PROTEIN_STYLE_FLAT_RIBBON:
if pos != last_pos:
nvec1 = norm(cross(dpos1, pos-last_pos))
if next_pos != pos:
nvec2 = norm(cross(dpos2, next_pos-pos))
else:
nvec2 = nvec1
nor_arr0.append(nvec1)
nor_arr0.append(nvec1)
nor_arr0.append(nvec2)
nor_arr0.append(nvec2)
tri_arr0.append(last_pos-dpos1)
tri_arr0.append(last_pos+dpos1)
tri_arr0.append(pos-dpos2)
tri_arr0.append(pos+dpos2)
col_arr0.append(col)
col_arr0.append(col)
col_arr0.append(col2)
col_arr0.append(col2)
if self.proteinStyle == PROTEIN_STYLE_SOLID_RIBBON or \
self.proteinStyle == PROTEIN_STYLE_SIMPLE_CARTOONS or \
self.proteinStyle == PROTEIN_STYLE_FANCY_CARTOONS:
if secondary > 0:
col3 = col4 = V(gray)
if pos != last_pos:
nvec1 = norm(cross(dpos1, pos-last_pos))
if next_pos != pos:
nvec2 = norm(cross(dpos2, next_pos-pos))
else:
nvec2 = nvec1
nor_arr0.append(nvec1)
nor_arr0.append(nvec1)
nor_arr0.append(nvec2)
nor_arr0.append(nvec2)
if self.proteinStyle == PROTEIN_STYLE_FANCY_CARTOONS:
dn1 = 0.15 * nvec1 * scaleFactor
dn2 = 0.15 * nvec2 * scaleFactor
else:
dn1 = 0.15 * nvec1 * scaleFactor
dn2 = 0.15 * nvec2 * scaleFactor
tri_arr0.append(last_pos - dpos1 - dn1)
tri_arr0.append(last_pos + dpos1 - dn1)
tri_arr0.append(pos - dpos2 - dn2)
tri_arr0.append(pos + dpos2 - dn2)
col_arr0.append(col)
col_arr0.append(col)
col_arr0.append(col2)
col_arr0.append(col2)
nor_arr1.append(nvec1)
nor_arr1.append(nvec1)
nor_arr1.append(nvec2)
nor_arr1.append(nvec2)
tri_arr1.append(last_pos - dpos1 + dn1)
tri_arr1.append(last_pos + dpos1 + dn1)
tri_arr1.append(pos - dpos2 + dn2)
tri_arr1.append(pos + dpos2 + dn2)
if secondary == 1:
col_arr1.append(0.5 * col + 0.5 * V(white))
col_arr1.append(0.5 * col + 0.5 * V(white))
col_arr1.append(0.5 * col2 + 0.5 * V(white))
col_arr1.append(0.5 * col2 + 0.5 * V(white))
else:
col_arr1.append(col)
col_arr1.append(col)
col_arr1.append(col2)
col_arr1.append(col2)
nor_arr2.append(-dpos1)
nor_arr2.append(-dpos1)
nor_arr2.append(-dpos2)
nor_arr2.append(-dpos2)
tri_arr2.append(last_pos - dpos1 - dn1)
tri_arr2.append(last_pos - dpos1 + dn1)
tri_arr2.append(pos - dpos2 - dn2)
tri_arr2.append(pos - dpos2 + dn2)
col_arr2.append(col3)
col_arr2.append(col3)
col_arr2.append(col4)
col_arr2.append(col4)
nor_arr3.append(-dpos1)
nor_arr3.append(-dpos1)
nor_arr3.append(-dpos2)
nor_arr3.append(-dpos2)
tri_arr3.append(last_pos + dpos1 - dn1)
tri_arr3.append(last_pos + dpos1 + dn1)
tri_arr3.append(pos + dpos2 - dn2)
tri_arr3.append(pos + dpos2 + dn2)
col_arr3.append(col3)
col_arr3.append(col3)
col_arr3.append(col4)
col_arr3.append(col4)
last_pos = pos
last_width = width
if secondary == 1:
if n > len(tube_pos) - resolution:
width -= dw
elif width < 1.0 * scaleFactor:
width += dw
if secondary == 2:
if n == len(tube_pos) - 1.5 * resolution:
width = scaleFactor * 1.6
reset = True
if n > len(tube_pos) - 1.5 * resolution:
width -= dw
new_tube_dpos[n] = width * tube_dpos[n]
###drawcylinder(white, tube_pos[0], tube_pos[10], 1.0)
if self.proteinStyle == PROTEIN_STYLE_FLAT_RIBBON:
drawtriangle_strip([1.0,1.0,0.0,-2.0], tri_arr0, nor_arr0, col_arr0)
if self.proteinStyle == PROTEIN_STYLE_SOLID_RIBBON or \
self.proteinStyle == PROTEIN_STYLE_SIMPLE_CARTOONS or \
self.proteinStyle == PROTEIN_STYLE_FANCY_CARTOONS:
if secondary == 0:
drawpolycone_multicolor([0,0,0,-2], tube_pos, tube_col, tube_rad)
else:
if (secondary == 1 and self.proteinStyle == PROTEIN_STYLE_SOLID_RIBBON) or \
secondary == 2:
drawtriangle_strip([1.0,1.0,0.0,-2.0], tri_arr0, nor_arr0, col_arr0)
drawtriangle_strip([1.0,1.0,0.0,-2.0], tri_arr1, nor_arr1, col_arr1)
drawtriangle_strip([1.0,1.0,0.0,-2.0], tri_arr2, nor_arr2, col_arr2)
drawtriangle_strip([1.0,1.0,0.0,-2.0], tri_arr3, nor_arr3, col_arr3)
# Fill in the strand N-terminal end.
quad_tri = []
quad_nor = []
quad_col = []
quad_tri.append(tri_arr2[0])
quad_tri.append(tri_arr3[0])
quad_tri.append(tri_arr2[1])
quad_tri.append(tri_arr3[1])
quad_nor.append(nor_arr2[0])
quad_nor.append(nor_arr3[0])
quad_nor.append(nor_arr2[1])
quad_nor.append(nor_arr3[1])
quad_col.append(col_arr2[0])
quad_col.append(col_arr3[0])
quad_col.append(col_arr2[1])
quad_col.append(col_arr3[1])
drawtriangle_strip([1.0,1.0,1.0,-2.0],quad_tri,quad_nor,quad_col)
if (secondary == 1 and self.proteinStyle == PROTEIN_STYLE_FANCY_CARTOONS):
drawtriangle_strip([1.0,1.0,0.0,-2.0], tri_arr0, nor_arr0, col_arr0)
drawtriangle_strip([1.0,1.0,0.0,-2.0], tri_arr1, nor_arr1, col_arr1)
tube_pos_left = []
tube_pos_right = []
new_tube_dpos[0] *= 0.1
new_tube_dpos[1] *= 0.2
new_tube_dpos[-1] *= 0.1
new_tube_dpos[-2] *= 0.2
for p in range(len(tube_pos)):
tube_pos_left.append(tube_pos[p] - new_tube_dpos[p])
tube_pos_right.append(tube_pos[p] + new_tube_dpos[p])
tube_rad[p] *= 0.75
drawpolycone_multicolor([0,0,0,-2], tube_pos_left, tube_col, tube_rad)
drawpolycone_multicolor([0,0,0,-2], tube_pos_right, tube_col, tube_rad)
# else:
if (secondary == 1 and style == PROTEIN_STYLE_SIMPLE_CARTOONS):
drawcylinder(tube_col[0][0], tube_pos[1], tube_pos[-3], 2.5, capped=1)
#print "hopsa"
if style == PROTEIN_STYLE_LADDER or \
style == PROTEIN_STYLE_TUBE:
# Draw tube.
drawpolycone_multicolor([0,0,0,-2], tube_pos, tube_col, tube_rad)
# increase Sec. Str. element counter
current_sec += 1