def calculate_burial(kd, position, directions, radius=5, step_size=1., max_dist=500):
'''
Calculate how far we need to travel from this position until we
arrive at a region with no atoms within the search radius.
(we assume we have got out of the protein)
:param kd: A Bio.KDTree containing all the other atoms in this
molecule
:param position: The position to start at
:param directions: The directions to travel in
:param radius: The radius within which to check for neighbors
:param step_size: How far to step at each point in the simulation
:param max_dist: The maximal distance to travel from the center
'''
distances = []
for direction in directions:
# we assume that each direction is a unit vector
step_vector = step_size * direction
new_pos = np.array(position)
while ftuv.magnitude((new_pos - position)) < max_dist:
kd.search(new_pos, float(radius))
# kd.all_search(10)
neighbors = kd.get_indices()
distance = ftuv.magnitude(new_pos - position)
if len(neighbors) == 0:
distances += [ftuv.magnitude(new_pos - position)]
break
new_pos += step_vector
return min(distances)
def main():
# Moving segment
moving=make_random_chain(20)
# Fixed segment
# Last three residues of the moving segment
# after applying a random rotation/translation
fixed=rotate_last_three(moving)
angles1 = [vec_angle(moving[i-1] - moving[i-2], moving[i] - moving[i-1]) for i in range(2, len(moving))]
distances1 = [magnitude(moving[i] - moving[i-1]) for i in range(1, len(moving))]
#print "moving:", moving
if len(sys.argv) < 2:
moving = ccd(moving, fixed, 10, True)
else:
moving = ccd(moving, fixed, iterations = int(sys.argv[1]), print_d = False)
#print "moving:", moving
angles2 = [vec_angle(moving[i-1] - moving[i-2], moving[i] - moving[i-1]) for i in range(2, len(moving))]
distances2 = [magnitude(moving[i] - moving[i-1]) for i in range(1, len(moving))]
assert(allclose(distances1, distances2))
assert(allclose(angles1, angles2))
def main():
# Moving segment
moving = make_random_chain(20)
# Fixed segment
# Last three residues of the moving segment
# after applying a random rotation/translation
fixed = rotate_last_three(moving)
angles1 = [
vec_angle(moving[i - 1] - moving[i - 2], moving[i] - moving[i - 1])
for i in range(2, len(moving))
]
distances1 = [
magnitude(moving[i] - moving[i - 1]) for i in range(1, len(moving))
]
#print "moving:", moving
if len(sys.argv) < 2:
moving = ccd(moving, fixed, 10, True)
else:
moving = ccd(moving, fixed, iterations=int(sys.argv[1]), print_d=False)
#print "moving:", moving
angles2 = [
vec_angle(moving[i - 1] - moving[i - 2], moving[i] - moving[i - 1])
for i in range(2, len(moving))
]
distances2 = [
magnitude(moving[i] - moving[i - 1]) for i in range(1, len(moving))
]
assert (allclose(distances1, distances2))
assert (allclose(angles1, angles2))
def test_ProjectionMatchEnergy_eval_energy_correct_projection(self):
ENERGY_TOLERANCE=0.2
VECTOR_A_TOLERANCE=0.05
e=self.energy1a.eval_energy(self.sm1)
self.assertLessEqual(e, ENERGY_TOLERANCE)
targetdir=np.array([0.362,0.023, -0.826])
targetdir=targetdir/ftuv.magnitude(targetdir)
if self.energy1a.projDir[2]>0:
targetdir=-1*targetdir
nptest.assert_allclose(self.energy1a.projDir, targetdir,atol=VECTOR_A_TOLERANCE)
e=self.energy1b.eval_energy(self.sm1)
self.assertLessEqual(e, ENERGY_TOLERANCE)
targetdir= np.array([-0.193,-0.319,0.074])
targetdir=targetdir/ftuv.magnitude(targetdir)
if self.energy1b.projDir[1]>0:
targetdir=-1*targetdir
nptest.assert_allclose(self.energy1b.projDir, targetdir, atol=VECTOR_A_TOLERANCE)
e=self.energy2a.eval_energy(self.sm2)
self.assertLessEqual(e, ENERGY_TOLERANCE)
targetdir=np.array([-0.223,0.048,-0.579])
targetdir=targetdir/ftuv.magnitude(targetdir)
if self.energy2a.projDir[2]>0:
targetdir=-1*targetdir
nptest.assert_allclose(self.energy2a.projDir, targetdir,atol=VECTOR_A_TOLERANCE)
e=self.energy2b.eval_energy(self.sm2)
self.assertLessEqual(e, ENERGY_TOLERANCE)
targetdir=np.array([-0.464,-0.345,-0.192])
targetdir=targetdir/ftuv.magnitude(targetdir)
if self.energy2b.projDir[2]>0:
targetdir=-1*targetdir
nptest.assert_allclose(self.energy2b.projDir, targetdir, atol=VECTOR_A_TOLERANCE)
def test_virtual_residue_atoms(self):
cg = ftmc.from_pdb('test/forgi/threedee/data/1y26.pdb')
ftug.add_virtual_residues(cg, 's0')
ftug.add_virtual_residues(cg, 's1')
bases_to_test = []
bases_to_test.append(ftug.virtual_residue_atoms(cg, 's0', 1, 0))
bases_to_test.append(ftug.virtual_residue_atoms(cg, 's0', 2, 1))
bases_to_test.append(ftug.virtual_residue_atoms(cg, 's1', 0, 0))
#Assert that any two atoms of the same base within reasonable distance to each other
#(https://en.wikipedia.org/wiki/Bond_length says than a CH-bond is >= 1.06A)
for va in bases_to_test:
for k1, v1 in va.items():
for k2, v2 in va.items():
dist = ftuv.magnitude(v1 - v2)
self.assertLess(dist,
30,
msg="Nucleotide too big: "
"Distance between {} and {} is {}".format(
k1, k2, dist))
if k1 != k2:
dist = ftuv.magnitude(v1 - v2)
self.assertGreater(
dist,
0.8,
msg="Nucleotide too small: "
"Distance between {} and {} is {}".format(
k1, k2, dist))
def get_loop_stat(self, d):
'''
Return the statistics for this loop.
These stats describe the relative orientation of the loop to the stem
to which it is attached.
@param d: The name of the loop
'''
loop_stat = ftms.LoopStat()
loop_stat.pdb_name = self.name
loop_stat.bp_length = self.get_length(d)
loop_stat.phys_length = ftuv.magnitude(self.coords[d][1] - self.coords[d][0])
stem1 = list(self.edges[d])[0]
(s1b, s1e) = self.get_sides(stem1, d)
stem1_vec = self.coords[stem1][s1b] - self.coords[stem1][s1e]
twist1_vec = self.twists[stem1][s1b]
bulge_vec = self.coords[d][1] - self.coords[d][0] + 0.1 * (stem1_vec / ftuv.magnitude(stem1_vec))
(r,u,v) = ftug.get_stem_separation_parameters(stem1_vec, twist1_vec,
bulge_vec)
(loop_stat.r, loop_stat.u, loop_stat.v) = (r,u,v)
return loop_stat
def test_new_traverse_and_build(self):
self.sm.load_sampled_elems()
self.sm.new_traverse_and_build()
for k in self.cg_copy.defines.keys():
log.info("k: %s file: %s, built %s", k,
ftuv.magnitude(self.cg_copy.coords.get_direction(k)),
ftuv.magnitude(self.sm.bg.coords.get_direction(k)))
self.assertAlmostEqual(ftmsim.cg_rmsd(self.sm.bg, self.cg_copy),
0,
places=6)
def output_all_distances(bg):
for (key1, key2) in it.permutations(bg.defines.keys(), 2):
if bg.has_connection(key1, key2):
continue
longrange = "N"
if key2 in bg.longrange[key1]:
longrange = "Y"
#point1 = bg.get_point(key1)
#point2 = bg.get_point(key2)
try:
(i1,i2) = cuv.line_segment_distance(bg.coords[key1][0], bg.coords[key1][1],
bg.coords[key2][0], bg.coords[key2][1])
if abs(cuv.magnitude(i2 - i1)) < 0.000001:
continue
vec1 = bg.coords[key1][1] - bg.coords[key1][0]
'''
basis = cuv.create_orthonormal_basis(vec1)
coords2 = cuv.change_basis(i2 - i1, basis, cuv.standard_basis)
(r, u, v) = cuv.spherical_cartesian_to_polar(coords2)
'''
v = cuv.vec_angle(vec1, i2 - i1)
except KeyError as ke:
#print >>sys.stderr, 'Skipping %s or %s.' % (key1, key2)
continue
seq1 = 'x'
seq2 = 'x'
'''
receptor_angle = 0.
if bg.get_type(key1) != 's' and bg.get_type(key1) != 'i' and bg.get_length(key1) > 1:
seq1 = bg.get_seq(key1)
if bg.get_type(key2) != 's' and bg.get_type(key2) != 'i'and bg.get_length(key2) > 1:
seq2 = bg.get_seq(key2)
if bg.get_type(key1) == 'l' and bg.get_type(key2) == 's':
receptor_angle = cgg.receptor_angle(bg, key1, key2)
'''
print "%s %s %d %s %s %d %f %s %s %s %f" % (key1,
key1[0],
bg.get_length(key1),
key2,
key2[0],
bg.get_length(key2),
cuv.magnitude(i2-i1),
seq1, seq2, longrange, v)
def test_virtual_atoms_same_strand_nuc_distance(self):
""" Distance between virtual atoms of nucleotides on same strand in stem"""
for i in range(1,9):
for j in range (i+1,10):
dist=ftuv.magnitude(self.va1[i]["C1'"]-self.va1[j]["C1'"])
self.assertLess(dist, 2.2+4.5*(j-i))#, msg="Distance between nucleotide {} and {} "
# "is too big: {}".format(i, j, dist))
self.assertGreater(dist, 2*(j-i))#, msg="Distance between nucleotide {} and {} "
# "is too small: {}".format(i, j, dist))
for i in range(63,71):
for j in range (i+1,72):
dist=ftuv.magnitude(self.va1[i]["C1'"]-self.va1[j]["C1'"])
self.assertLess(dist, 2.2+4.5*(j-i))#, msg="Distance between nucleotide {} and {} "
# "is too big: {}".format(i, j, dist))
self.assertGreater(dist, 2*(j-i))#, msg="Distance between nucleotide {} and {} "
def add_encompassing_cylinders(self, rna_plotter, cg, radius=7.):
cylinders_to_stems = ftug.get_encompassing_cylinders(cg, radius)
for stems in cylinders_to_stems.values():
print("stems:", stems)
points = []
for s in stems:
points += [cg.coords[s][0], cg.coords[s][1]]
# create the linear regression
data = np.array(points)
datamean = data.mean(axis=0)
uu, dd, vv = np.linalg.svd(data - datamean)
furthest = max([ftuv.magnitude(d) for d in (data - datamean)])
start_point = -furthest * vv[0] + datamean
end_point = furthest * vv[0] + datamean
rna_plotter.add_segment(start_point,
end_point,
'white',
width=4,
text='',
key='')
def add_encompassing_cylinders(self, cg, radius=7.):
cylinders_to_stems = ftug.get_encompassing_cylinders(cg, radius)
for stems in cylinders_to_stems.values():
print "stems:", stems
points = []
for s in stems:
points += [cg.coords[s][0], cg.coords[s][1]]
# create the linear regression
data = np.array(points)
datamean = data.mean(axis=0)
uu, dd, vv = np.linalg.svd(data - datamean)
furthest = max([ftuv.magnitude(d) for d in (data - datamean) ])
start_point = -furthest * vv[0] + datamean
end_point = furthest * vv[0] + datamean
self.add_segment(start_point, end_point, 'white', width=4, text='')
print >>sys.stderr, "YOOOOOOOOOOOOOOOOOOOOOOO"
def consensus(coords, structs):
#structure 1 as reference:
directions =[]
for i in range(len(coords)):
directions.append(structs[i].coords_to_directions())
directions = np.array(directions)
new_directions = []
for i in range(len(directions[0])):
av_dir = np.zeros(3)
av_len = 0
for j in range(len(coords)):
av_dir+=directions[j,i]
av_len+=ftuv.magnitude(directions[j,i])
av_dir=ftuv.normalize(av_dir)
av_len/=len(coords)
new_directions.append(av_dir*av_len)
flexibilities = []
for i in range(len(directions[0])):
flex = np.zeros(3)
for j in range(len(coords)):
flex+=(new_directions[i]-directions[j,i])**2
flex/=len(coords)
flexibilities.append(flex)
sorted_defines = sorted(structs[0].defines.keys())
for i,d in enumerate(sorted_defines):
print(d, new_directions[i], "+-", flexibilities[i])
consensus = copy.copy(structs[0])
consensus.coords_from_directions(new_directions)
consensus.to_cg_file("consensus.coord")
print("File consensus.coord written")
return consensus
def test_create_orthonormal_basis(self):
basis1 = ftuv.create_orthonormal_basis(np.array([0.0, 0.0, 2.0]))
self.assertTrue(
ftuv.is_almost_parallel(basis1[0], np.array([0., 0., 2.])))
basis2 = ftuv.create_orthonormal_basis(np.array([0.0, 0.0, 2.0]),
np.array([0.0, 3.6, 0.]))
self.assertTrue(
ftuv.is_almost_parallel(basis2[0], np.array([0., 0., 2.])))
self.assertTrue(
ftuv.is_almost_parallel(basis2[1], np.array([0., 3.6, 0])))
basis3 = ftuv.create_orthonormal_basis(np.array([0.0, 0.0, 2.0]),
np.array([0.0, 3.6, 0.]),
np.array([1., 0, 0]))
self.assertTrue(
ftuv.is_almost_parallel(basis3[0], np.array([0., 0., 2.])))
self.assertTrue(
ftuv.is_almost_parallel(basis3[1], np.array([0., 3.6, 0])))
self.assertTrue(
ftuv.is_almost_parallel(basis3[2], np.array([1., 0, 0])))
for basis in [basis1, basis2, basis3]:
self.assertAlmostEqual(np.dot(basis[0], basis[1]), 0)
self.assertAlmostEqual(np.dot(basis[0], basis[2]), 0)
self.assertAlmostEqual(np.dot(basis[2], basis[1]), 0)
for b in basis:
self.assertAlmostEqual(ftuv.magnitude(b), 1)
def test_create_orthonormal_basis(self):
#Note: If the input vectors are not orthogonal, the result are 3 vectors that might not form a basis.
basis1 = ftuv.create_orthonormal_basis(np.array([0.0, 0.0, 2.0]))
self.assertTrue(
ftuv.is_almost_parallel(basis1[0], np.array([0., 0., 2.])))
basis2 = ftuv.create_orthonormal_basis(np.array([0.0, 0.0, 2.0]),
np.array([0.0, 3.6, 0.]))
self.assertTrue(
ftuv.is_almost_parallel(basis2[0], np.array([0., 0., 2.])))
self.assertTrue(
ftuv.is_almost_parallel(basis2[1], np.array([0., 3.6, 0])))
basis3 = ftuv.create_orthonormal_basis(np.array([0.0, 0.0, 2.0]),
np.array([0.0, 3.6, 0.]),
np.array([1., 0, 0]))
self.assertTrue(
ftuv.is_almost_parallel(basis3[0], np.array([0., 0., 2.])))
self.assertTrue(
ftuv.is_almost_parallel(basis3[1], np.array([0., 3.6, 0])))
self.assertTrue(
ftuv.is_almost_parallel(basis3[2], np.array([1., 0, 0])))
for basis in [basis1, basis2, basis3]:
self.assertAlmostEqual(np.dot(basis[0], basis[1]), 0)
self.assertAlmostEqual(np.dot(basis[0], basis[2]), 0)
self.assertAlmostEqual(np.dot(basis[2], basis[1]), 0)
for b in basis:
self.assertAlmostEqual(ftuv.magnitude(b), 1)
def get_initial_measurement_distance(chain_stems, chain_loop, handles):
'''
Calculate the rmsd between the measurement vectors after aligning
the starts.
@param chain_stems: The PDB coordinates of the chain with the stem.
@param chain_loop: The PDB coordinates of the sampled loop.
@param iterations: The number of iterations to use for the CCD loop closure.
'''
align_starts(chain_stems, chain_loop, handles)
c1_target = []
c1_sampled = []
for i in range(2):
target = np.array(get_measurement_vectors(chain_stems, handles[0], handles[1]))
sampled = np.array(get_measurement_vectors(chain_loop, handles[2], handles[3]))
'''
for a in backbone_atoms:
c1_target += [cuv.magnitude(
chain_stems[handles[0] - i][a] - chain_stems[handles[1] + i][a])]
c1_sampled += [cuv.magnitude(
chain_loop[handles[2] - i][a] - chain_loop[handles[3] + i][a])]
c1_target = np.array(c1_target)
c1_sampled = np.array(c1_sampled)
'''
#return cbc.calc_rmsd(np.array(c1_target), np.array(c1_sampled))
#return math.sqrt(sum([c ** 2 for c in c1_sampled - c1_target]))
distances = [cuv.magnitude((sampled - target)[i]) for i in range(len(sampled))]
rmsd = cuv.vector_set_rmsd(sampled, target)
#dist = math.sqrt(sum([cuv.magnitude((sampled - target)[i]) ** 2 for i in range(len(sampled))]))
return rmsd
def test_virtual_atoms_same_strand_nuc_distance(self):
""" Distance between nucleotides on same strand in stem"""
for i in range(1,9):
for j in range (i+1,10):
dist=ftuv.magnitude(self.va1[i]["C1'"]-self.va1[j]["C1'"])
self.assertLess(dist, 2+4.5*(j-i), msg="Distance between nucleotide {} and {} "
"is too big: {}".format(i, j, dist))
self.assertGreater(dist, 2*(j-i), msg="Distance between nucleotide {} and {} "
"is too small: {}".format(i, j, dist))
for i in range(63,71):
for j in range (i+1,72):
dist=ftuv.magnitude(self.va1[i]["C1'"]-self.va1[j]["C1'"])
self.assertLess(dist, 2+4.5*(j-i), msg="Distance between nucleotide {} and {} "
"is too big: {}".format(i, j, dist))
self.assertGreater(dist, 2*(j-i), msg="Distance between nucleotide {} and {} "
"is too small: {}".format(i, j, dist))
def consensus(coords, structs):
#structure 1 as reference:
directions = []
for i in range(len(coords)):
directions.append(structs[i].coords_to_directions())
directions = np.array(directions)
new_directions = []
for i in range(len(directions[0])):
av_dir = np.zeros(3)
av_len = 0
for j in range(len(coords)):
av_dir += directions[j, i]
av_len += ftuv.magnitude(directions[j, i])
av_dir = ftuv.normalize(av_dir)
av_len /= len(coords)
new_directions.append(av_dir * av_len)
flexibilities = []
for i in range(len(directions[0])):
flex = np.zeros(3)
for j in range(len(coords)):
flex += (new_directions[i] - directions[j, i])**2
flex /= len(coords)
flexibilities.append(flex)
sorted_defines = sorted(structs[0].defines.keys())
for i, d in enumerate(sorted_defines):
print(d, new_directions[i], "+-", flexibilities[i])
consensus = copy.copy(structs[0])
consensus.coords_from_directions(new_directions)
consensus.to_cg_file("consensus.coord")
print("File consensus.coord written")
return consensus
def test_virtual_atoms_distance_neighboring_atoms_in_nucleotide(self):
# C2' is next to C3'
for i in range(1, 9):
dist = ftuv.magnitude(self.va1[i]["C3'"] - self.va1[i]["C2'"])
self.assertLess(dist, 3, msg="Distance between C3' and C2' for nucleotide {} "
"is too big: {}".format(i, dist))
self.assertGreater(dist, 1, msg="Distance between C3' and C2' for nucleotide {} "
"is too small: {}".format(i, dist))
def test_virtual_atoms_distance_neighboring_atoms_in_nucleotide(self):
# C2' is next to C3'
for i in range(1,9):
dist=ftuv.magnitude(self.va1[i]["C3'"]-self.va1[i]["C2'"])
self.assertLess(dist, 3, msg="Distance between C3' and C2' for nucleotide {} "
"is too big: {}".format(i, dist))
self.assertGreater(dist, 1, msg="Distance between C3' and C2' for nucleotide {} "
"is too small: {}".format(i, dist))
def align_rnas(rnas):
crds0 = rnas[0].get_ordered_virtual_residue_poss()
centroid0 = ftuv.get_vector_centroid(crds0)
print(centroid0)
rnas[0].rotate_translate(centroid0, ftuv.identity_matrix)
crds0 -= centroid0
assert ftuv.magnitude(
ftuv.get_vector_centroid(crds0)) < 10**-5, ftuv.magnitude(
ftuv.get_vector_centroid(crds0))
assert ftuv.magnitude(
ftuv.get_vector_centroid(rnas[0].get_ordered_virtual_residue_poss())
) < 10**-5, ftuv.get_vector_centroid(
rnas[0].get_ordered_virtual_residue_poss())
for rna in rnas[1:]:
crds1 = rna.get_ordered_virtual_residue_poss()
centroid1 = ftuv.get_vector_centroid(crds1)
crds1 -= centroid1
rot_mat = ftms.optimal_superposition(crds0, crds1)
rna.rotate_translate(centroid1, rot_mat)
assert ftuv.magnitude(
ftuv.get_vector_centroid(crds1)) < 10**-5, ftuv.magnitude(
ftuv.get_vector_centroid(crds1))
assert ftuv.magnitude(
ftuv.get_vector_centroid(rna.get_ordered_virtual_residue_poss())
) < 10**-5, ftuv.magnitude(
ftuv.get_vector_centroid(rna.get_ordered_virtual_residue_poss()))
def test_get_random_vector(self):
for _ in range(REPEAT_TESTS_CONTAINING_RANDOM):
vec=ftuv.get_random_vector()
self.assertLessEqual(ftuv.magnitude(vec[0]),1.)
vec1=ftuv.get_random_vector()
vec2=ftuv.get_random_vector()
self.assertTrue(all( vec1[j]!=vec2[j] for j in [0,1,2]),
msg="Repeated calls should generate different results."
"This tests depends on random values. if it fails, try running it again.")
def test_virtual_atoms_basepairdistance_in_stem(self):
""" distance between two atoms that pair in stem """
for i in range(1,10):
for j in range (71,62):
mindist=min(ftuv.magnitude(a1-a2) for a1 in self.va2[i].values() for a2 in self.va2[j].values())
self.assertLess(dist, 20, msg="Distance between nucleotide {} and {} is too big: "
"the minimal distance is {}".format(i, j, mindist))
self.assertGreater(dist, 1.1, msg="Distance between nucleotide {} and {} is too small: "
"the minimal distance is {}".format(i, j, mindist))
def test_virtual_atoms_basepairdistance_in_stem(self):
""" distance between two atoms that pair in stem """
for i in range(1,10):
for j in range (71,62):
mindist=min(ftuv.magnitude(a1-a2) for a1 in self.va2[i].values() for a2 in self.va2[j].values())
self.assertLess(dist, 20, msg="Distance between nucleotide {} and {} is too big: "
"the minimal distance is {}".format(i, j, mindist))
self.assertGreater(dist, 1.1, msg="Distance between nucleotide {} and {} is too small: "
"the minimal distance is {}".format(i, j, mindist))
def pymol_text_string(self):
counter = 0
s = ''
pa_s = 'cmd.set("label_size", 20)\n'
uids = []
for (p, n, color, width, text, key) in self.segments:
if len(text) == 0:
continue
# generate a unique identifier for every object so that other
# scripts can add others that don't clash
uid = str(uuid.uuid4()).replace('-', 'x')
uids += [uid]
s += "cgox_%s = []" % (uid) + '\n'
if np.all(n==p):
pos = n
axes = [ [2,0,0], [0,2,0], [0,0,2] ]
else:
comp1 = cuv.normalize(n - p)
ncl = cuv.get_non_colinear_unit_vector(comp1)
comp2 = cuv.normalize(np.cross(ncl, comp1))
comp3 = cuv.normalize(np.cross(ncl, comp2))
pos = (p + n) / 2.0 + 3 * comp2
axes = [list(comp1 * 2), list(comp2 * 2), list(comp3 * 2)]
text = "%s: %.1f" % (text, cuv.magnitude(n - p))
s += "cyl_text(cgox_%s, plain, %s, " % (uid, str(list(pos)))
s += "\"%s\", 0.20, axes=%s)" % (text, str(axes)) + '\n'
pa_s += "pa_%s = cmd.pseudoatom(pos=%s," % (uid, str(list(pos)))
pa_s += "b=1.0, label=\"%s\")\n" % (text)
counter += 1
'''
for (text, pos) in self.labels:
uid = str(uuid.uuid4()).replace('-', 'x')
uids += [uid]
pa_s += "pa_%s = cmd.pseudoatom(pos=%s," % (uid, str(list(pos)))
pa_s += "b=1.0, label=\"%s\")\n" % (text)
'''
s += "cmd.set(\"cgo_line_radius\",0.03)" + '\n'
for i in range(counter):
s += "cmd.load_cgo(cgox_%s, " % (uids[i])
s += "\'cgox%s\')" % (uids[i]) + '\n'
s += "cmd.zoom(\"all\", 2.0)" + '\n'
return pa_s
def _coplanar_point_indices(*points):
""" Thanks to https://stackoverflow.com/a/18968498"""
from numpy.linalg import svd
points = np.array(points).T
assert points.shape[0] <= points.shape[1], "There are only {} points in {} dimensions.".format(
points.shape[1], points.shape[0])
ctr = points.mean(axis=1)
x = points - ctr[:, np.newaxis]
M = np.dot(x, x.T) # Could also use np.cov(x) here.
normal = svd(M)[0][:, -1]
out = []
for i, p in enumerate(points.T):
w = p - ctr
oop_distance = ftuv.magnitude(
np.dot(w, normal)) / ftuv.magnitude(normal)
if oop_distance <= OOP_CUTOFF:
out.append(i)
return out, ctr, normal
def test_add_loop_for_hairpin(self):
cg=ftmc.CoarseGrainRNA()
cg.from_dotbracket("(((...)))")
sm=fbm.SpatialModel(cg)
sm.elem_defs={}
sm.elem_defs["s0"]=self.example_stem_stat
sm.elem_defs["h0"]=self.example_hairpin_stat
sm.stems['s0'] = sm.add_stem('s0', sm.elem_defs['s0'], fbm.StemModel(),
ftms.AngleStat(), (0,1))
sm.add_loop("h0","s0")
self.assertAlmostEqual(ftuv.magnitude(sm.bulges["h0"].mids[1] - sm.bulges["h0"].mids[0]), self.example_hairpin_stat.phys_length)
def test_virtual_atoms_intranucleotide_distances_stem_withsidechain(self):
""" distance between two atoms of same nucleotide IN STEM """
for i in it.chain(range(1,10)+range(63,72)):
for k1, a1 in self.va2[i].items():
for k2, a2 in self.va2[i].items():
if k1==k2: continue
dist=ftuv.magnitude(a1-a2)
self.assertLess(dist, 30, msg="Nucleotide {} too big: Distance between "
"{} and {} is {}".format(i, k1, k2, dist) )
self.assertGreater(dist, 0.8, msg="Nucleotide {} too small: Distance between "
"{} and {} is {}".format(i, k1, k2, dist) )
def test_get_random_vector(self):
for _ in range(REPEAT_TESTS_CONTAINING_RANDOM):
vec = ftuv.get_random_vector()
self.assertLessEqual(ftuv.magnitude(vec[0]), 1.)
vec1 = ftuv.get_random_vector()
vec2 = ftuv.get_random_vector()
self.assertTrue(
all(vec1[j] != vec2[j] for j in [0, 1, 2]),
msg="Repeated calls should generate different results."
"This tests depends on random values. if it fails, try running it again."
)
def test_virtual_atoms_intranucleotide_distances_stem_withsidechain(self):
""" distance between two atoms of same nucleotide IN STEM """
for i in it.chain(range(1,10)+range(63,72)):
for k1, a1 in self.va2[i].items():
for k2, a2 in self.va2[i].items():
if k1==k2: continue
dist=ftuv.magnitude(a1-a2)
self.assertLess(dist, 30, msg="Nucleotide {} too big: Distance between "
"{} and {} is {}".format(i, k1, k2, dist) )
self.assertGreater(dist, 0.8, msg="Nucleotide {} too small: Distance between "
"{} and {} is {}".format(i, k1, k2, dist) )
def pymol_text_string(self):
counter = 0
s = ''
pa_s = 'cmd.set("label_size", 20)\n'
uids = []
for (p, n, color, width, text) in self.segments:
if len(text) == 0:
continue
# generate a unique identifier for every object so that other
# scripts can add others that don't clash
uid = str(uuid.uuid4()).replace('-', 'x')
uids += [uid]
s += "cgox_%s = []" % (uid) + '\n'
comp1 = cuv.normalize(n - p)
ncl = cuv.get_non_colinear_unit_vector(comp1)
comp2 = cuv.normalize(np.cross(ncl, comp1))
comp3 = cuv.normalize(np.cross(ncl, comp2))
pos = (p + n) / 2.0 + 3 * comp2
#pos = p + (n - p) / 4.0 + 3 * comp2
axes = [list(comp1 * 2), list(comp2 * 2), list(comp3 * 2)]
text = "%s: %.1f" % (text, cuv.magnitude(n - p))
#text = "%s" % (text)
s += "cyl_text(cgox_%s, plain, %s, " % (uid, str(list(pos)))
s += "\"%s\", 0.20, axes=%s)" % (text, str(axes)) + '\n'
pa_s += "pa_%s = cmd.pseudoatom(pos=%s," % (uid, str(list(pos)))
pa_s += "b=1.0, label=\"%s\")\n" % (text)
counter += 1
'''
for (text, pos) in self.labels:
uid = str(uuid.uuid4()).replace('-', 'x')
uids += [uid]
pa_s += "pa_%s = cmd.pseudoatom(pos=%s," % (uid, str(list(pos)))
pa_s += "b=1.0, label=\"%s\")\n" % (text)
'''
s += "cmd.set(\"cgo_line_radius\",0.03)" + '\n'
for i in range(counter):
s += "cmd.load_cgo(cgox_%s, " % (uids[i])
s += "\'cgox%s\')" % (uids[i]) + '\n'
s += "cmd.zoom(\"all\", 2.0)" + '\n'
return pa_s
def cylinderToThree(line, name):
start, end = line
length = ftuv.magnitude(end - start)
look_at = end
center = (start + end) / 2
return {
"center": center.tolist(),
"look_at": look_at.tolist(),
"length": length,
"type": name[0],
"name": name
}
def add_cone(self, p, n, color='white', width=2.4, text=''):
if self.override_color is not None:
color = self.override_color
cone_extension = 2.
cyl_vec = cuv.normalize(n-p)
cyl_len = cuv.magnitude(n-p)
new_width = width * (cyl_len + cone_extension) / cyl_len
self.new_cones += [(np.array(p) - cone_extension * cyl_vec, np.array(n), color, width, text)]
self.new_cones += [(np.array(n) + cone_extension * cyl_vec, np.array(p), color, width, text)]
def test_add_loop_for_hairpin(self):
cg = ftmc.CoarseGrainRNA.from_dotbracket("(((...)))")
sm = fbm.SpatialModel(cg)
sm.elem_defs = {}
sm.elem_defs["s0"] = self.example_stem_stat
sm.elem_defs["h0"] = self.example_hairpin_stat
sm.stems['s0'] = sm.add_stem('s0', sm.elem_defs['s0'], fbm.StemModel(),
ftms.AngleStat(), (0, 1))
sm.add_loop("h0", "s0")
self.assertAlmostEqual(
ftuv.magnitude(sm.bulges["h0"].mids[1] - sm.bulges["h0"].mids[0]),
self.example_hairpin_stat.phys_length)
def add_cone(self, p, n, color='white', width=2.4, text=''):
cone_extension = 2.
cyl_vec = cuv.normalize(n - p)
cyl_len = cuv.magnitude(n - p)
new_width = width * (cyl_len + cone_extension) / cyl_len
self.cones += [(np.array(p) - cone_extension * cyl_vec, np.array(n),
color, width, text)]
self.cones += [(np.array(n) + cone_extension * cyl_vec, np.array(p),
color, width, text)]
def get_relative_orientation(cg, l1, l2):
'''
Return how l1 is related to l2 in terms of three parameters. l2 should
be the receptor of a potential A-Minor interaction, whereas l1 should
be the donor.
1. Distance between the closest points of the two elements
2. The angle between l2 and the vector between the two
3. The angle between the minor groove of l2 and the vector between
l1 and l2
'''
(i1, i2) = ftuv.line_segment_distance(cg.coords[l1][0],
cg.coords[l1][1],
cg.coords[l2][0],
cg.coords[l2][1])
'''
angle1 = ftuv.vec_angle(cg.coords[l2][1] - cg.coords[l2][0],
i2 - i1)
'''
angle1 = ftuv.vec_angle(cg.coords[l2][1] - cg.coords[l2][0],
cg.coords[l1][1] - cg.coords[l1][0])
#fud.pv('angle1')
tw = cg.get_twists(l2)
if l2[0] != 's':
angle2 = ftuv.vec_angle((tw[0] + tw[1]) / 2.,
i2 - i1)
else:
stem_len = cg.stem_length(l2)
pos = ftuv.magnitude(i2 - cg.coords[l2][0]) / ftuv.magnitude(cg.coords[l2][1] - cg.coords[l2][0]) * stem_len
vec = ftug.virtual_res_3d_pos_core(cg.coords[l2], cg.twists[l2], pos, stem_len)[1]
angle2 = ftuv.vec_angle(vec,
i2 - i1)
dist = ftug.element_distance(cg, l1, l2)
return (dist, angle1, angle2)
def test_ProjectionMatchEnergy_eval_energy_correct_projection(self):
ENERGY_TOLERANCE = 0.2
VECTOR_A_TOLERANCE = 0.05
e = self.energy1a.eval_energy(self.sm1)
self.assertLessEqual(e, ENERGY_TOLERANCE)
targetdir = np.array([0.362, 0.023, -0.826])
targetdir = targetdir / ftuv.magnitude(targetdir)
if self.energy1a.projDir[2] > 0:
targetdir = -1 * targetdir
nptest.assert_allclose(self.energy1a.projDir,
targetdir,
atol=VECTOR_A_TOLERANCE)
e = self.energy1b.eval_energy(self.sm1)
self.assertLessEqual(e, ENERGY_TOLERANCE)
targetdir = np.array([-0.193, -0.319, 0.074])
targetdir = targetdir / ftuv.magnitude(targetdir)
if self.energy1b.projDir[1] > 0:
targetdir = -1 * targetdir
nptest.assert_allclose(self.energy1b.projDir,
targetdir,
atol=VECTOR_A_TOLERANCE)
e = self.energy2a.eval_energy(self.sm2)
self.assertLessEqual(e, ENERGY_TOLERANCE)
targetdir = np.array([-0.223, 0.048, -0.579])
targetdir = targetdir / ftuv.magnitude(targetdir)
if self.energy2a.projDir[2] > 0:
targetdir = -1 * targetdir
nptest.assert_allclose(self.energy2a.projDir,
targetdir,
atol=VECTOR_A_TOLERANCE)
e = self.energy2b.eval_energy(self.sm2)
self.assertLessEqual(e, ENERGY_TOLERANCE)
targetdir = np.array([-0.464, -0.345, -0.192])
targetdir = targetdir / ftuv.magnitude(targetdir)
if self.energy2b.projDir[2] > 0:
targetdir = -1 * targetdir
nptest.assert_allclose(self.energy2b.projDir,
targetdir,
atol=VECTOR_A_TOLERANCE)
def test_virtual_residue_atoms(self):
cg, = ftmc.CoarseGrainRNA.from_pdb('test/forgi/threedee/data/1y26.pdb')
ftug.add_virtual_residues(cg, 's0')
ftug.add_virtual_residues(cg, 's1')
bases_to_test = []
bases_to_test.append(ftug.virtual_residue_atoms(cg, 's0', 1, 0))
bases_to_test.append(ftug.virtual_residue_atoms(cg, 's0', 2, 1))
bases_to_test.append(ftug.virtual_residue_atoms(cg, 's1', 0, 0))
# Assert that any two atoms of the same base within reasonable distance to each other
#(https://en.wikipedia.org/wiki/Bond_length says than a CH-bond is >= 1.06A)
for va in bases_to_test:
for k1, v1 in va.items():
for k2, v2 in va.items():
dist = ftuv.magnitude(v1 - v2)
self.assertLess(dist, 30, msg="Nucleotide too big: "
"Distance between {} and {} is {}".format(k1, k2, dist))
if k1 != k2:
dist = ftuv.magnitude(v1 - v2)
self.assertGreater(dist, 0.8, msg="Nucleotide too small: "
"Distance between {} and {} is {}".format(k1, k2, dist))
def calculate_burial(kd,
position,
directions,
radius=5,
step_size=1.,
max_dist=500):
'''
Calculate how far we need to travel from this position until we
arrive at a region with no atoms within the search radius.
(we assume we have got out of the protein)
:param kd: A Bio.KDTree containing all the other atoms in this
molecule
:param position: The position to start at
:param directions: The directions to travel in
:param radius: The radius within which to check for neighbors
:param step_size: How far to step at each point in the simulation
:param max_dist: The maximal distance to travel from the center
'''
distances = []
for direction in directions:
# we assume that each direction is a unit vector
step_vector = step_size * direction
new_pos = np.array(position)
while ftuv.magnitude((new_pos - position)) < max_dist:
kd.search(new_pos, float(radius))
#kd.all_search(10)
neighbors = kd.get_indices()
distance = ftuv.magnitude(new_pos - position)
if len(neighbors) == 0:
distances += [ftuv.magnitude(new_pos - position)]
break
new_pos += step_vector
return min(distances)
def noncovalent_distances(chain, cutoff=0.3):
'''
Print out the distances between all non-covalently bonded atoms
which are closer than cutoff to each other.
:param chain: The Bio.PDB chain.
:param cutoff: The maximum distance
'''
all_atoms = bpdb.Selection.unfold_entities(chain, 'A')
ns = bpdb.NeighborSearch(all_atoms)
contacts = ns.search_all(cutoff)
return [ftuv.magnitude(c[1] - c[0]) for c in contacts if not is_covalent(c)]
def noncovalent_distances(chain, cutoff=0.3):
'''
Print out the distances between all non-covalently bonded atoms
which are closer than cutoff to each other.
:param chain: The Bio.PDB chain.
:param cutoff: The maximum distance
'''
all_atoms = bpdb.Selection.unfold_entities(chain, 'A')
ns = bpdb.NeighborSearch(all_atoms)
contacts = ns.search_all(cutoff)
return [ftuv.magnitude(c[1] - c[0]) for c in contacts if not is_covalent(c)]
def add_dashed(self, point1, point2, width=0.3):
'''
Add a dashed line from point1 to point2.
'''
dash_length = 0.6
gap_length = dash_length * 2
direction = ftuv.normalize(point2 - point1)
num_dashes = ftuv.magnitude(point2 - point1) / (dash_length + gap_length)
for i in range(int(num_dashes)):
self.add_segment(point1 + i * (dash_length + gap_length) * direction,
point1 + (i * (dash_length + gap_length) + dash_length) * direction, "purple",
width, "", key=key)
def add_dashed(self, point1, point2, width=0.3):
'''
Add a dashed line from point1 to point2.
'''
dash_length = 0.6
gap_length = dash_length * 2
direction = ftuv.normalize(point2 - point1)
num_dashes = ftuv.magnitude(point2 - point1) / (dash_length + gap_length)
for i in range(int(num_dashes)):
self.add_segment(point1 + i * (dash_length + gap_length) * direction,
point1 + (i * (dash_length + gap_length) + dash_length) * direction, "purple",
width, "", key=key)
def test_create_orthonormal_basis(self):
#Note: If the input vectors are not orthogonal, the result are 3 vectors that might not form a basis.
basis1=ftuv.create_orthonormal_basis(np.array([0.0,0.0,2.0]))
self.assertTrue( ftuv.is_almost_colinear(basis1[0], np.array([0.,0.,2.])) )
basis2=ftuv.create_orthonormal_basis(np.array([0.0,0.0,2.0]), np.array([0.0, 3.6, 0.]))
self.assertTrue( ftuv.is_almost_colinear(basis2[0], np.array([0.,0.,2.])) )
self.assertTrue( ftuv.is_almost_colinear(basis2[1], np.array([0.,3.6,0])) )
basis3=ftuv.create_orthonormal_basis(np.array([0.0,0.0,2.0]), np.array([0.0, 3.6, 0.]), np.array([1,0,0]))
self.assertTrue( ftuv.is_almost_colinear(basis3[0], np.array([0.,0.,2.])) )
self.assertTrue( ftuv.is_almost_colinear(basis3[1], np.array([0.,3.6,0])) )
self.assertTrue( ftuv.is_almost_colinear(basis3[2], np.array([1.,0,0])) )
for basis in [basis1, basis2, basis3]:
self.assertAlmostEqual(np.dot(basis[0],basis[1]),0)
self.assertAlmostEqual(np.dot(basis[0],basis[2]),0)
self.assertAlmostEqual(np.dot(basis[2],basis[1]),0)
for b in basis:
self.assertAlmostEqual(ftuv.magnitude(b),1)
def get_loop_flexibility(cg, loop):
"""
Unused. We tried to see if the length of the loop vs # bases had an effect on ointeraction probability.
"""
assert loop[0] == "i"
d = cg.define_a(loop)
nt1, nt2 = d[1] - d[0], d[3] - d[2]
max_nts = max(nt1, nt2)
loop_length = ftuv.magnitude(cg.coords.get_direction(loop))
# As number of nucleotide-links (or phosphate groups) per Angstrom
# 9.2 is the sum of average bond lengths for bonds in the nucleotide linkage.
# Bond lengths taken from: DOI: 10.1021/ja9528846
# A value of 1 means, all bonds are stretched.
# Ideal helices have a value of: 4.41
# A value below 1 should be rare.
# Higher values mean higher flexibility.
return (max_nts) / loop_length * 9.2
def get_loop_flexibility(cg, loop):
"""
Unused. We tried to see if the length of the loop vs # bases had an effect on ointeraction probability.
"""
assert loop[0] == "i"
d = cg.define_a(loop)
nt1, nt2 = d[1] - d[0], d[3] - d[2]
max_nts = max(nt1, nt2)
loop_length = ftuv.magnitude(cg.coords.get_direction(loop))
# As number of nucleotide-links (or phosphate groups) per Angstrom
# 9.2 is the sum of average bond lengths for bonds in the nucleotide linkage.
# Bond lengths taken from: DOI: 10.1021/ja9528846
# A value of 1 means, all bonds are stretched.
# Ideal helices have a value of: 4.41
# A value below 1 should be rare.
# Higher values mean higher flexibility.
return (max_nts) / loop_length * 9.2
def get_stem_stats(self, stem):
'''
Calculate the statistics for a stem and return them. These statistics will describe the
length of the stem as well as how much it twists.
@param stem: The name of the stem.
@return: A StemStat structure containing the above information.
'''
ss = ftms.StemStat()
ss.pdb_name = self.name
#ss.bp_length = abs(self.defines[stem][0] - self.defines[stem][1])
ss.bp_length = self.stem_length(stem)
ss.phys_length = ftuv.magnitude(self.coords[stem][0] - self.coords[stem][1])
ss.twist_angle = ftug.get_twist_angle(self.coords[stem], self.twists[stem])
ss.define = self.defines[stem]
return ss
def _find_annot_pos_on_circle(nt, coords, cg):
for i in range(5):
for sign in [-1,1]:
a = np.pi/4*i*sign
if cg.get_elem(nt)[0]=="s":
bp = cg.pairing_partner(nt)
anchor = coords[bp-1]
else:
anchor =np.mean([ coords[nt-2], coords[nt]], axis=0)
vec = coords[nt-1]-anchor
vec=vec/ftuv.magnitude(vec)
rotated_vec = np.array([vec[0]*math.cos(a)-vec[1]*math.sin(a),
vec[0]*math.sin(a)+vec[1]*math.cos(a)])
annot_pos = coords[nt-1]+rotated_vec*18
if _clashfree_annot_pos(annot_pos, coords):
log.debug("Annot pos on c is %s",annot_pos)
return annot_pos
return None
def align_rnas(rnas):
crds0 = rnas[0].get_ordered_virtual_residue_poss()
centroid0 = ftuv.get_vector_centroid(crds0)
print(centroid0)
rnas[0].rotate_translate(centroid0, ftuv.identity_matrix)
crds0-=centroid0
assert ftuv.magnitude(ftuv.get_vector_centroid(crds0))<10**-5, ftuv.magnitude(ftuv.get_vector_centroid(crds0))
assert ftuv.magnitude(ftuv.get_vector_centroid(rnas[0].get_ordered_virtual_residue_poss()))<10**-5, ftuv.get_vector_centroid(rnas[0].get_ordered_virtual_residue_poss())
for rna in rnas[1:]:
crds1 = rna.get_ordered_virtual_residue_poss()
centroid1 = ftuv.get_vector_centroid(crds1)
crds1-=centroid1
rot_mat = ftms.optimal_superposition(crds0, crds1)
rna.rotate_translate(centroid1, rot_mat)
assert ftuv.magnitude(ftuv.get_vector_centroid(crds1))<10**-5, ftuv.magnitude(ftuv.get_vector_centroid(crds1))
assert ftuv.magnitude(ftuv.get_vector_centroid(rna.get_ordered_virtual_residue_poss()))<10**-5, ftuv.magnitude(ftuv.get_vector_centroid(rna.get_ordered_virtual_residue_poss()))
def deviation_from(self, stat2):
"""
How much does the other stat differ from this stat?
:param stat2: Another AngleStat
:returns: A 4-tuple: The positional deviation in Angstrom, and 3 absolute angular deviations in radians.
The angular deviations are u, v and t
"""
ret = []
pos1 = ftuv.spherical_polar_to_cartesian(self.position_params())
pos2 = ftuv.spherical_polar_to_cartesian(stat2.position_params())
ret.append(ftuv.magnitude(pos1 - pos2))
log.debug("Position difference is %f", ret[-1])
for attr in ["u", "v", "t"]:
raw_diff = getattr(self, attr) - getattr(stat2, attr)
# Map the difference to a value between 0 and pi
raw_diff_on_circle = abs(
(raw_diff + math.pi / 2) % (math.pi) - math.pi / 2)
log.debug("Angular difference for %s is %f, mapped to %f",
attr, raw_diff, raw_diff_on_circle)
ret.append(raw_diff_on_circle)
return tuple(ret)
def deviation_from(self, stat2):
"""
How much does the other stat differ from this stat?
:param stat2: Another AngleStat
:returns: A 4-tuple: The positional deviation in Angstrom, and 3 absolute angular deviations in radians.
The angular deviations are u, v and t
"""
ret = []
pos1 = ftuv.spherical_polar_to_cartesian(self.position_params())
pos2 = ftuv.spherical_polar_to_cartesian(stat2.position_params())
ret.append(ftuv.magnitude(pos1 - pos2))
log.debug("Position difference is %f", ret[-1])
for attr in ["u", "v", "t"]:
raw_diff = getattr(self, attr) - getattr(stat2, attr)
#Map the difference to a value between 0 and pi
raw_diff_on_circle = abs((raw_diff + math.pi / 2) % (math.pi) -
math.pi / 2)
log.debug("Angular difference for %s is %f, mapped to %f", attr,
raw_diff, raw_diff_on_circle)
ret.append(raw_diff_on_circle)
return tuple(ret)
def test_create_orthonormal_basis(self):
basis1 = ftuv.create_orthonormal_basis(np.array([0.0, 0.0, 2.0]))
self.assertTrue(ftuv.is_almost_parallel(
basis1[0], np.array([0., 0., 2.])))
basis2 = ftuv.create_orthonormal_basis(
np.array([0.0, 0.0, 2.0]), np.array([0.0, 3.6, 0.]))
self.assertTrue(ftuv.is_almost_parallel(
basis2[0], np.array([0., 0., 2.])))
self.assertTrue(ftuv.is_almost_parallel(
basis2[1], np.array([0., 3.6, 0])))
basis3 = ftuv.create_orthonormal_basis(
np.array([0.0, 0.0, 2.0]), np.array([0.0, 3.6, 0.]), np.array([1., 0, 0]))
self.assertTrue(ftuv.is_almost_parallel(
basis3[0], np.array([0., 0., 2.])))
self.assertTrue(ftuv.is_almost_parallel(
basis3[1], np.array([0., 3.6, 0])))
self.assertTrue(ftuv.is_almost_parallel(
basis3[2], np.array([1., 0, 0])))
for basis in [basis1, basis2, basis3]:
self.assertAlmostEqual(np.dot(basis[0], basis[1]), 0)
self.assertAlmostEqual(np.dot(basis[0], basis[2]), 0)
self.assertAlmostEqual(np.dot(basis[2], basis[1]), 0)
for b in basis:
self.assertAlmostEqual(ftuv.magnitude(b), 1)
def output_long_range_distances(bg):
for key1 in bg.longrange.keys():
for key2 in bg.longrange[key1]:
if bg.has_connection(key1, key2):
continue
#point1 = bg.get_point(key1)
#point2 = bg.get_point(key2)
(i1,i2) = cuv.line_segment_distance(bg.coords[key1][0], bg.coords[key1][1],
bg.coords[key2][0], bg.coords[key2][1])
vec1 = bg.coords[key1][1] - bg.coords[key2][0]
basis = cuv.create_orthonormal_basis(vec1)
coords2 = cuv.change_basis(i2 - i1, basis, cuv.standard_basis)
(r, u, v) = cuv.spherical_polar_to_cartesian(coords2)
seq1 = 'x'
seq2 = 'x'
'''
if key1[0] != 's' and key[0] != 'i':
seq1 = bg.get_seq(key1)
if key2[0] != 's' and key2[0] != 'i':
seq2 = bg.get_seq(key2)
'''
print "%s %s %d %s %s %d %f %s %s %s %f" % (key1,
key1[0],
bg.get_length(key1),
key2,
key2[0],
bg.get_length(key2),
cuv.magnitude(i2-i1),
seq1, seq2, "Y", v)
def cylinderToThree(line, name):
start, end=line
length=ftuv.magnitude(end-start)
look_at=end
center=(start+end)/2
return {"center":center.tolist(), "look_at":look_at.tolist(), "length":length, "type":name[0], "name":name}
def get_relative_orientation(cg, loop, stem):
'''
Return how loop is related to stem in terms of three parameters.
The stem is the receptor of a potential A-Minor interaction, whereas the
loop is the donor.
The 3 parameters are:
1. Distance between the closest points of the two elements
2. The angle between the stem and the vector between the two
3. The angle between the minor groove of l2 and the projection of
the vector between stem and loop onto the plane normal to the stem
direction.
'''
point_on_stem, point_on_loop = ftuv.line_segment_distance(
cg.coords[stem][0], cg.coords[stem][1], cg.coords[loop][0],
cg.coords[loop][1])
conn_vec = point_on_loop - point_on_stem
dist = ftuv.magnitude(conn_vec)
angle1 = ftuv.vec_angle(cg.coords.get_direction(stem), conn_vec)
# The direction of the stem vector is irrelevant, so
# choose the smaller of the two angles between two lines
if angle1 > np.pi / 2:
angle1 = np.pi - angle1
tw = cg.get_twists(stem)
if dist == 0:
angle2 = float("nan")
else:
if stem[0] != 's':
raise ValueError(
"The receptor needs to be a stem, not {}".format(stem))
else:
stem_len = cg.stem_length(stem)
# Where along the helix our A-residue points to the minor groove.
# This can be between residues. We express it as floating point nucleotide coordinates.
# So 0.0 means at the first basepair, while 1.5 means between the second and the third basepair.
pos = ftuv.magnitude(
point_on_stem - cg.coords[stem][0]) / ftuv.magnitude(
cg.coords.get_direction(stem)) * (stem_len - 1)
# The vector pointing to the minor groove, even if we are not at a virtual residue (pos is a float value)
virt_twist = ftug.virtual_res_3d_pos_core(cg.coords[stem],
cg.twists[stem], pos,
stem_len)[1]
# The projection of the connection vector onto the plane normal to the stem
conn_proj = ftuv.vector_rejection(conn_vec,
cg.coords.get_direction(stem))
try:
# Note: here the directions of both vectors are well defined,
# so angles >90 degrees make sense.
angle2 = ftuv.vec_angle(virt_twist, conn_proj)
except ValueError:
if np.all(virt_twist == 0):
angle2 = float("nan")
else:
raise
# Furthermore, the direction of the second angle is meaningful.
# We call use a positive angle, if the cross-product of the two vectors
# has the same sign as the stem vector and a negative angle otherwise
cr = np.cross(virt_twist, conn_proj)
sign = ftuv.is_almost_parallel(cr, cg.coords.get_direction(stem))
#assert sign != 0, "{} vs {} not (anti) parallel".format(
# cr, cg.coords.get_direction(stem))
angle2 *= sign
return dist, angle1, angle2
def main():
usage = """
./helix_orienation_divergences.py
Analyze how much the helix-helix orientations diverge between two data sets.
"""
num_args=0
parser = OptionParser()
parser.add_option('-r', '--resolution', dest='resolution', default=10, help="The resolution of the resulting plot", type='int')
parser.add_option('-a', '--angle', dest='angle', default=0, help="The angle of the camera", type='float')
parser.add_option('-f', '--fig-name', dest='fig_name', default='', help="The name of the file to save the figure to. If it is not specified, the figure will not be saved", type='str')
parser.add_option('-i', '--interior_loops', dest='interior_loops', default=False, help='Cluster only the interior loops', action='store_true')
parser.add_option('-m', '--multi_loops', dest='multi_loops', default=False, help='Cluster only the interior loops', action='store_true')
#parser.add_option('-u', '--useless', dest='uselesss', default=False, action='store_true', help='Another useless option')
(options, args) = parser.parse_args()
if len(args) < num_args:
parser.print_help()
sys.exit(1)
column_names = ['type', 'pdb', 's1', 's2', 'u', 'v', 't', 'r', 'u1', 'v1', 'atype', 'something1', 'something2', 'sth3', 'sth4']
real_stats = ftms.ConformationStats('fess/stats/real.stats').angle_stats
sampled_stats = ftms.ConformationStats('fess/stats/temp.stats').angle_stats
# count how many statistics we have for each statistic type
stat_counts = c.defaultdict(int)
for sc in real_stats.keys():
stat_counts[sc] += len(real_stats[sc])
histograms = dict()
for b in stat_counts.keys():
if b[2] != 2.:
# only look at type 2 angles
continue
if options.interior_loops:
if b[0] == 1000 or b[1] == 1000:
continue
if options.multi_loops:
if b[0] != 1000 and b[1] != 1000:
continue
(selected_sizes, count) = get_nearest_dimension_sizes(b, stat_counts, 1)
if count < 3:
continue
fud.pv('b, selected_sizes')
combined_real = []
# get the statistics that correspond to the selected sampled sizes
for ss in selected_sizes:
#ss_r = get_certain_angle_stats(real_stats, ss)
ss_r = real_stats[ss]
combined_real += list(ss_r[['u','v']].as_matrix())
num_points = len(combined_real)
combined_real = np.array(combined_real)
#histograms[b] = (np.histogram2d(combined_real[:,0], combined_real[:,1], range=[[0, m.pi], [-m.pi, m.pi]])[0] + 0.5) / float(num_points)
histograms[b] = combined_real
dists = []
named_dists = dict()
pp_dists = dict()
for k1, k2 in it.combinations(histograms.keys(), 2):
per_point_distances = []
for p1 in histograms[k1]:
point_distances = []
for p2 in histograms[k2]:
point_distances += [ftuv.magnitude(p1 - p2)]
per_point_distances += [min(point_distances)]
for p2 in histograms[k2]:
point_distances = []
for p1 in histograms[k1]:
point_distances += [ftuv.magnitude(p1-p2)]
per_point_distances += [min(point_distances)]
dists += [max(per_point_distances)]
named_dists[(k1,k2)] = max(per_point_distances)
pp_dists[(k1,k2)] = per_point_distances
'''
kl = histograms[k1] * (histograms[k1] / histograms[k2])
kl = sum(map(sum, kl))
dists += [kl]
'''
fud.pv('dists')
Z = sch.complete(dists)
fud.pv('Z')
sch.dendrogram(Z, labels = histograms.keys(), leaf_rotation=90)
plt.subplots_adjust(bottom=0.25)
plt.show()
k1 = (6,7,2)
k2 = (5,6,2)
rs = get_certain_angle_stats(real_stats, k1)
ss = get_certain_angle_stats(real_stats, k2)
fud.pv('named_dists[(k1,k2)]')
fud.pv('pp_dists[(k1,k2)]')
real_us = rs[['u', 'v']].as_matrix()
sampled_us = ss[['u','v']].as_matrix()
U_r = real_us[:,0]
V_r = real_us[:,1]
U_s = sampled_us[:,0]
V_s = sampled_us[:,1]
total_r = len(U_r)
total_s = len(U_s)
hr = np.histogram2d(U_r, V_r)
hs = np.histogram2d(U_s, V_s)
pseudo_r = (hr[0] + 1) / total_r
pseudo_s = (hs[0] + 1) / total_r
kl = pseudo_r * (pseudo_r / pseudo_s)
fud.pv('kl')
fud.pv('sum(map(sum, kl))')
X_r = np.sin(U_r) * np.cos(V_r)
Y_r = np.sin(U_r) * np.sin(V_r)
Z_r = np.cos(U_r)
r = 1.
X_s = r * np.sin(U_s) * np.cos(V_s)
Y_s = r * np.sin(U_s) * np.sin(V_s)
Z_s = r * np.cos(U_s)
fud.pv('real_us')
real_us_orig = np.copy(real_us)
sampled_us_orig = np.copy(sampled_us)
print len(real_us), len(sampled_us)
fig = plt.figure(figsize=(10,10))
ax = Axes3D(fig)
a = Arrow3D([-1.3,1.3],[0,0],[0,0], mutation_scale=20, lw=5, arrowstyle="-|>", color="g")
ax.add_artist(a)
ax.plot(X_r, Y_r, Z_r, 'bo', alpha=0.3)
ax.plot(X_s, Y_s, Z_s, 'ro', alpha=0.3)
u, v = np.mgrid[0:2*np.pi:20j, 0:np.pi:10j]
x=np.cos(u)*np.sin(v)
y=np.sin(u)*np.sin(v)
z=np.cos(v)
ax.plot_wireframe(x, y, z, color="y")
#surf = ax.plot_surface(X, Y, Z, rstride=1, cstride=1, facecolors=colors,
# linewidth=0, antialiased=False)
ax._axis3don=False
ax.set_zlim3d(-1, 1)
ax.w_zaxis.set_major_locator(LinearLocator(6))
ax.view_init(0, options.angle)
'''
plt.subplots_adjust(left=0.4, right=0.9, top=0.9, bottom=0.1)
for i in xrange(0, 360, 40):
savefig("fig%d.png", (i))
'''
'''
sm = cm.ScalarMappable(cmap=cm.jet)
sm.set_array(W)
fig.colorbar(sm)
'''
if options.fig_name != "":
plt.savefig(options.fig_name, bbox_inches='tight')
else:
plt.show()
