def generate_vhelices_origami_he(vhelix_direction, vhelix_perp, h,
sequence_file, single_strand_system,
vhelix_counter):
g = cu.StrandGenerator()
# generate helix angles
helix_angles = np.zeros(h.len - 1, dtype=float)
for i in range(len(helix_angles)):
modi = i % 21
if modi == 0:
helix_angles[i] = 32.571 * np.pi / 180
elif modi == 1:
helix_angles[i] = 36 * np.pi / 180
elif modi in (1, 2, 3):
helix_angles[i] = 42 * np.pi / 180
elif modi in (5, 6, 7):
helix_angles[i] = 29.143 * np.pi / 180
elif modi == 8:
helix_angles[i] = 32 * np.pi / 180
elif modi in (9, 10):
helix_angles[i] = 44 * np.pi / 180
elif modi in (12, 13, 14):
helix_angles[i] = 28.571 * np.pi / 180
elif modi in (16, 17):
helix_angles[i] = 41.5 * np.pi / 180
elif modi in (19, 20):
helix_angles[i] = 28.476 * np.pi / 180
else:
helix_angles[i] = 720. / 21 * (np.pi / 180.)
# make sure it's periodic
total_sum = 0
for i in range(20):
total_sum += helix_angles[i]
for i in range(len(helix_angles)):
if i % 21 == 20:
helix_angles[i] = 720. * np.pi / 180 - total_sum
# make the virtual helices
if h.num % 2 == 0:
pos = np.array([
h.col * np.sqrt(3) * DIST_HEXAGONAL / 2,
h.row * 3 * DIST_HEXAGONAL / 2, 0
])
direction = vhelix_direction
perp = vhelix_perp
rot = 0.
strands = g.generate_or_sq(h.len,
start_pos=pos,
direction=direction,
perp=perp,
double=True,
rot=rot,
angle=helix_angles)
else:
pos = np.array([
h.col * np.sqrt(3) * DIST_HEXAGONAL / 2,
h.row * 3 * DIST_HEXAGONAL / 2 + DIST_HEXAGONAL / 2,
(h.len - 1) * base.BASE_BASE
])
direction = -vhelix_direction
perp = -vhelix_perp
if base.MM_GROOVING:
rot = -np.sum(helix_angles) % (2 * np.pi) - 0.07
else:
rot = -np.sum(helix_angles) % (2 * np.pi)
angles = np.flipud(helix_angles)
strands = g.generate_or_sq(h.len,
start_pos=pos,
direction=direction,
perp=perp,
double=True,
rot=rot,
angle=angles)
return (strands[0], strands[1]), helix_angles, pos, rot, direction, perp
def generate_vhelices_origami_sq(vhelix_direction, vhelix_perp, h,
sequence_file, single_strand_system,
vhelix_counter):
g = cu.StrandGenerator()
# generate helix angles
helix_angles = np.zeros(h.len - 1, dtype=float)
# hard upper limit on pitch angle seems to be between 54.5 and 55 degrees
for i in range(len(helix_angles)):
modi = i % 32
if modi < 2:
helix_angles[i] = 28 * np.pi / 180
elif modi == 2:
helix_angles[i] = 36 * np.pi / 180
elif modi == 3:
helix_angles[i] = 54.375 * np.pi / 180
elif modi == 4:
helix_angles[i] = 37 * np.pi / 180
elif modi in (5, 6):
helix_angles[i] = 27.6666666666666 * np.pi / 180
elif modi == 7:
helix_angles[i] = 30.6666666666666 * np.pi / 180
elif modi in (8, 9):
helix_angles[i] = 29.3333333333 * np.pi / 180
elif modi == 10:
helix_angles[i] = 34.3333333333 * np.pi / 180
elif modi == 11:
helix_angles[i] = 54.5 * np.pi / 180
elif modi in (12, 13):
helix_angles[i] = (28.91666666666 * np.pi / 180
) # + 0.25) * np.pi/180
elif modi in (14, 15, 16, 17):
helix_angles[i] = 31.16666666666 * np.pi / 180
elif modi == 18:
helix_angles[i] = 35.5 * np.pi / 180
elif modi == 19:
helix_angles[i] = 52 * np.pi / 180
elif modi == 20:
helix_angles[i] = 35.5 * np.pi / 180
elif modi in (21, 22):
helix_angles[i] = 27.5 * np.pi / 180
elif modi == 23:
helix_angles[i] = 35.5 * np.pi / 180
elif modi >= 24 and modi < 27:
helix_angles[i] = 30 * np.pi / 180
elif modi == 27:
helix_angles[i] = 52 * np.pi / 180
elif modi == 28:
helix_angles[i] = 35.5 * np.pi / 180
else:
helix_angles[i] = 30.91666666666 * (np.pi / 180)
# make sure the helices are periodic in 32 bases
total_sum = 0
for i in range(31):
total_sum += helix_angles[i]
for i in range(len(helix_angles)):
if i % 32 == 31:
helix_angles[i] = 1080 * np.pi / 180 - total_sum
# make the virtual helices
if h.num % 2 == 0:
pos = np.array([h.col * DIST_SQUARE, h.row * DIST_SQUARE, 0])
direction = vhelix_direction
perp = vhelix_perp
rot = 0.
angles = helix_angles
strands = g.generate_or_sq(h.len,
start_pos=pos,
direction=direction,
perp=perp,
double=True,
rot=rot,
angle=angles)
else:
pos = np.array([
h.col * DIST_SQUARE, h.row * DIST_SQUARE,
(h.len - 1) * base.BASE_BASE
])
direction = -vhelix_direction
perp = -vhelix_perp
rot = -np.sum(helix_angles) % (2 * np.pi)
angles = np.flipud(helix_angles)
strands = g.generate_or_sq(h.len,
start_pos=pos,
direction=direction,
perp=perp,
double=True,
rot=rot,
angle=angles)
return (strands[0], strands[1]), helix_angles, pos, rot, direction, perp
def insert_loop_skip(strands, start_pos, direction, perp, rot, helix_angles,
vhelix, nodes, use_seq, seqs):
# return a double strand which is a copy of the double strand in the first argument, but with skips and loops
# strand is generated right to left i.e. opposite direction to even vhelix
g = cu.StrandGenerator()
length_change = []
length_change_total = 0
new_nodes = vh_nodes()
new_angle = []
helix_angles_new = np.array(range(len(helix_angles)), dtype=float)
for i in range(len(helix_angles)):
helix_angles_new[i] = helix_angles[i]
if vhelix.num % 2 == 1:
reverse_nodes = vh_nodes()
for i in range(len(nodes.begin)):
reverse_nodes.add_begin(nodes.begin[i])
reverse_nodes.add_end(nodes.end[i])
reverse_nodes.begin.reverse()
reverse_nodes.end.reverse()
for i in range(len(nodes.begin)):
# ltr: left to right; looking at the strand left to right (low to high square index), the beginning/end of the effective strand is here (before skips/loops)
# gs: generated strand; the index of the nucleotide (BEFORE skips/loops are applied) on the generated strand corresponding to the beginning/end of the effective strand
if vhelix.num % 2 == 0:
begin_ltr = nodes.begin[i]
end_ltr = nodes.end[i]
begin_gs = nodes.begin[i]
end_gs = nodes.end[i]
else:
begin_ltr = reverse_nodes.end[i]
end_ltr = reverse_nodes.begin[i]
begin_gs = vhelix.len - reverse_nodes.begin[i] - 1
end_gs = vhelix.len - reverse_nodes.end[i] - 1
# check for zero length effective strand
if end_gs - begin_gs != 0:
# get length change for this effective strand
length_change.append(0)
for j in vhelix.skip[begin_ltr:end_ltr + 1]:
length_change[i] -= int(j)
for j in vhelix.loop[begin_ltr:end_ltr + 1]:
length_change[i] += int(j)
# get new pitch angles for this effective strand
new_angle.append(
sum(helix_angles[begin_gs:end_gs]) /
(end_gs - begin_gs + length_change[i]))
helix_angles_new[begin_gs:end_gs] = new_angle[i]
# adjust beginning/end indices according to length change
begin_gs += length_change_total
end_gs += length_change_total + length_change[i]
new_nodes.add_begin(begin_gs)
new_nodes.add_end(end_gs) # begin_gs > end_gs.....
else:
length_change.append(0)
new_angle.append(sum(helix_angles) /
len(helix_angles)) # append an average angle
new_nodes.add_begin(begin_gs)
new_nodes.add_end(end_gs)
length_change_total += length_change[i]
# adjust the new helix angle array according to skips/loops
deleted = 0
inserted = 0
deleted_this_iteration = 0
inserted_this_iteration = 0
for i in range(len(nodes.begin)):
deleted += deleted_this_iteration
inserted += inserted_this_iteration
deleted_this_iteration = 0
inserted_this_iteration = 0
if vhelix.num % 2 == 0:
begin_ltr = nodes.begin[i]
end_ltr = nodes.end[i]
begin_gs = nodes.begin[i]
end_gs = nodes.end[i]
else:
begin_ltr = reverse_nodes.end[i]
end_ltr = reverse_nodes.begin[i]
begin_gs = vhelix.len - reverse_nodes.begin[i] - 1
end_gs = vhelix.len - reverse_nodes.end[i] - 1
for j in vhelix.skip[begin_ltr:end_ltr + 1]:
if j == 1:
helix_angles_new = np.delete(helix_angles_new,
begin_gs - deleted + inserted)
deleted_this_iteration += 1
for j in vhelix.loop[begin_ltr:end_ltr + 1]:
for _ in range(j):
helix_angles_new = np.insert(helix_angles_new,
begin_gs - deleted + inserted,
new_angle[i])
inserted_this_iteration += 1
new_strands = g.generate_or_sq(len(helix_angles_new) + 1,
start_pos=start_pos,
direction=direction,
perp=perp,
double=True,
rot=rot,
angle=helix_angles_new,
length_change=length_change,
region_begin=new_nodes.begin,
region_end=new_nodes.end)
if use_seq:
try:
sequence = [x for x in seqs[vhelix.cad_index]]
except IndexError:
base.Logger.die(
"sequence file contains too few rows compared to the number of virtual helices in the cadnano file, dying"
)
if vhelix.num % 2 == 1:
sequence.reverse()
if new_strands[0].get_length() != len(sequence):
base.Logger.log(
"Cannot change sequence: lengths don't match; virtual helix %s, sequence length %s, virtual helix length %s - are skips/loops accounted for?"
% (vhelix.num, len(sequence), new_strands[0].get_length()),
base.Logger.WARNING)
else:
new_strands[0].set_sequence(sequence)
sequence2 = [3 - s for s in sequence]
sequence2.reverse()
if new_strands[0].get_length() != len(sequence):
base.Logger.log(
"Cannot change sequence: lengths don't match; virtual helix %s, sequence length %s, virtual helix length %s - are skips/loops accounted for?"
% (vhelix.num, len(sequence), new_strands[0].get_length()),
base.Logger.WARNING)
else:
new_strands[1].set_sequence(sequence2)
return new_strands
def rpoly_to_oxDNA(opts):
# Read File
# 'data' stores helix coordinates + rotaion in quaternion
data = []
rev_helix_connections = [] # staple connection information,
fwd_helix_connections = [] # scaffold connections
count = 0
polyFile = open(opts.file_name_in, 'r')
try:
for line in polyFile:
if line.startswith('hb'):
data.insert(count, line.split(' '))
count += 1
elif line.startswith('c'):
if 'f3' not in line:
rev_helix_connections.append([
int(re.search('c helix_(.+?) ', line).group(1)),
int(re.search('\' helix_(.+?) ', line).group(1))
]) # Extract connection information
else:
fwd_helix_connections.append([
int(re.search('c helix_(.+?) ', line).group(1)),
int(re.search('\' helix_(.+?) ', line).group(1))
])
except Exception:
print('Failed to read the file')
generator = cu.StrandGenerator()
staple_fragments = base.System(
[100, 100, 100]
) # temporary system to store staple fragments before later connecting them
scaffold_fragments = base.System([100, 100, 100])
# Reads orientation from the "data" and produces rotations from the Quaternian coordinates
largest_size = 0.0
for n, i in enumerate(data):
position = [
float(i[3]) / 0.84,
float(i[4]) / 0.84,
float(i[5]) / 0.84
] # 0.84 scaling is ad hoc solution to get good looking models
n_bp = int(i[2])
q = Quaternion(w=float(i[9]),
x=float(i[6]),
y=float(i[7]),
z=float(i[8])) # find the helix roation Info from file
vec = q.rotate(np.array([0.0, 0.0,
1.0])) # use it to figure out direction
vec2 = q.rotate(
[0.65, -0.76,
0.0]) # ad hoc onversion between rpoly rotation and cadnano utils
new_position = move_along_vector(
position, vec, n_bp
) # rpoly helix coordinates are defined in center of helix, cadnano utils have positions in the base of helix.
for j in new_position: # go through every coordinate to find the largest coordinate to figure out box size
if j > largest_size:
largest_size = j
else:
pass
# strand 0 is the scaffold and strand 1 is the staple
new_strands = generator.generate_or_sq(bp=n_bp,
start_pos=new_position,
direction=vec,
perp=vec2)
fragment1, fragment2 = new_strands[1].cut_in_two(
) # cut strand 1 into two equal lengh staple fragments for later connections
# store the fragments in this system for later connections
staple_fragments.add_strand(fragment1)
staple_fragments.add_strand(fragment2)
scaffold_fragments.add_strand(new_strands[0])
output_system = base.System(
[largest_size * 3.0, largest_size * 3.0, largest_size * 3.0])
for n in rev_helix_connections: # iterate through staple strand connections and connect the previously generated fragments
connect_from = n[0] * 2 - 1
connect_to = n[1] * 2 - 2
staple_strand = staple_fragments._strands[connect_from].copy()
staple_strand = staple_strand.append(
staple_fragments._strands[connect_to].copy())
output_system.add_strand(staple_strand)
scaffold_strand = scaffold_fragments._strands[0].copy()
for n in fwd_helix_connections[:-1]:
next_segment_adress = n[1] - 1
next_segment = scaffold_fragments._strands[next_segment_adress].copy()
scaffold_strand = scaffold_strand.append(next_segment)
scaffold_strand.make_circular()
output_system.add_strand(scaffold_strand)
basename = os.path.basename(opts.file_name_in)
top_file = basename + ".top"
conf_file = basename + ".oxdna"
output_system.print_lorenzo_output(conf_file, top_file)