def main(length=17, n_strands=10, output_format='oxdna'):
# generate a strand
strands = []
staples = []
strand, staple = generate_helix(n=length, double=True)
staples.append(staple.copy())
strands.append(strand.copy())
for i in range(n_strands - 1):
last_nuc = strands[-1].nucleotides[-1]
direction = -last_nuc._a3
a1 = -last_nuc._a1
# ensure the backbone position is FENE_LENGTH away from
# the backbone position of the previous nucleotide
start = last_nuc.pos_back + (FENE_LENGTH - POS_BACK) * a1
# generate strand above that's going in opposite direction
strand, staple = generate_helix(n=length,
start_position=start,
direction=direction,
a1=a1,
double=True)
strands.append(strand.copy())
staples.append(staple.copy())
print(staples)
# using the two previously created strands create a new strand that
# we will add to the system
nucleotides = []
for strand in strands:
nucleotides += strand.nucleotides
strand = Strand(nucleotides=nucleotides)
# create system and add the final completed strand
system = System(np.array([50., 50., 50.]))
system.add_strand(strand)
# create staples from staple list
# iterate over every 2 staples in reverse
# and append the last onto the first, and add to the system
staples = staples[::-1]
completed_staples = []
for i, staple in enumerate(staples):
if i % 2 != 0:
continue
try:
new_nucleotides = []
new_nucleotides += staples[i + 1].nucleotides
new_nucleotides += staple.nucleotides
new_staple = Strand(nucleotides=new_nucleotides)
system.add_strand(new_staple.copy())
except IndexError:
pass
if output_format.lower() == 'oxdna':
system.write_oxDNA('stapled_turns')
elif output_format.lower() == 'lammps':
system.write_lammps_data('stapled_turns')
def main(length=16, n_strands=10):
# generate a strand
strands = []
strand = generate_helix(n=length)[0]
strands.append(strand.copy())
for i in range(n_strands - 1):
last_nuc = strands[-1].nucleotides[-1]
direction = -last_nuc._a3
a1 = -last_nuc._a1
# ensure the backbone position is FENE_LENGTH away from
# the backbone position of the previous nucleotide
start = last_nuc.pos_back + (FENE_LENGTH - POS_BACK) * a1
# generate strand above that's going in opposite direction
strand = generate_helix(n=length,
start_position=start,
direction=direction,
a1=a1)[0]
strands.append(strand)
# using the two previously created strands create a new strand that
# we will add to the system
nucleotides = []
for strand in strands:
nucleotides += strand.nucleotides
strand = Strand(nucleotides=nucleotides)
# create system and add the final completed strand
system = System(np.array([50., 50., 50.]))
system.add_strand(strand)
system.write_oxDNA('turns')
def with_strands(N : int = 10):
a1 = np.array([1., 0., 0.])
start = np.array([0., 0., 0.]) + a1 * 0.6
direction = np.array([0., 1., 0.])
strands = generate_helix(
n=N,
start_position=start,
direction=direction,
a1=a1,
initial_rotation=0.0,
)
new_position = start + (N) * 0.39 * direction
new_direction = np.array([0.0, 1.0, 1.0]) / 2 ** 0.5
new_a1 = np.array([0.0, -1.0, 1.0]) / 2 ** 0.5
#print(np.dot(new_a1, new_direction))
rotation = -0.06
#rotation = 0.0
strands += generate_helix(
n=N,
start_position=new_position,
direction=new_direction,
a1=new_a1,
initial_rotation=rotation,
)
strand = Strand(strands[0].nucleotides + strands[1].nucleotides)
return [strand]
def test_generate_helix_seq():
ssDNA_with_short_seq = generate_helix(n=10, sequence="AAA")
strand = ssDNA_with_short_seq[0]
assert len(strand.nucleotides) == 10
assert strand.sequence[0:3] == "AAA"
long_seq = "AGAT" * 5
ssDNA_with_long_seq = generate_helix(n=10, sequence=long_seq)
strand = ssDNA_with_long_seq[0]
assert len(strand.nucleotides) == 10
assert strand.sequence[0:11] == long_seq[0:10]
def test_system():
system = System(np.array([50., 50., 50.]))
system.add_strands(generate_helix(10, double=True))
print(system.lammps)
print(system.bonds)
return system
def generate_system(
n : int,
double_strand_length : int,
single_strand_length : int,
box : float = None,
) -> System:
"""
Generates an oxDNA system containing a single piece of DNA
which has blocks of equal size of double-stranded portions
and single-stranded portions.
Parameters:
n - number of nucleotides e.g. 100
fraction_ds - fraction of double-strand DNA e.g. 0.5
Returns:
system - oxDNA system
"""
# initialise system to comply with minimum image convention
if not box:
box = 2. * n * FENE_EPS
print(f'Creating simulation system with box size: {box}')
system = System(np.array([box, box, box]))
# create a list of strands, our main strand which we will use
# and our complementary strand
strands = generate_helix(n, double=True)
# make a copy of the complementary strand and remove it
# from the main list of strands
second_strand = strands[1].copy()
strands = strands[:1]
# calculate how many portions there should be
portion_size = double_strand_length + single_strand_length
portions = n // portion_size
print(f'Creating {portions} portions of total size: {portion_size}')
# iterate over all portions, adding a new complementary
# strand to the list of strands we will use
for i in range(portions):
# take the nucleotides from each portion and
# create a new strand for each double-stranded part
# of the portion
start = portion_size * i
end = start + double_strand_length
nucleotides = second_strand.nucleotides[start:end]
new_strand = Strand(nucleotides=nucleotides)
strands.append(new_strand)
# finally add the strands to the system and return
# the system
system.add_strands(strands)
return system
def test_generate_helix_ds():
dsDNA_helix = generate_helix(n=10, double=True, sequence="AGGGACGATG")
assert type(dsDNA_helix) == list
assert len(dsDNA_helix) == 2
assert dsDNA_helix[0].sequence == "AGGGACGATG"
# second strand should have reverse polarity, complementary pairs: T/A & C/G
assert dsDNA_helix[1].sequence == "CATCGTCCCT"
assert len(dsDNA_helix[0]) == len(dsDNA_helix[1])
print("dsDNA: \n", dsDNA_helix[0], "\n", dsDNA_helix[1])
def test_generate_helix_ss():
ssDNA_helix = generate_helix(n=40, double=False)
assert type(ssDNA_helix) == list
assert len(ssDNA_helix) == 1
assert len(ssDNA_helix[0]) == 40
assert len(ssDNA_helix[0].nucleotides) == 40
assert len(ssDNA_helix[0].dataframe.columns.values) == 9
assert ssDNA_helix[0].index != 0 # required for .top oxDNA file
assert ssDNA_helix[0].index == 1 # put here for explanatory purposes
print("ssDNA: \n", ssDNA_helix[0])
def long_strand() -> Strand:
strands = generate_helix(20)
return strands[0]
