def test_sampling_schema(self):
"""
Test
"""
subunits = ["subunitA", "subunitB", "subunitC", "subunitD"]
anchored = [False, False, False, False]
fixed = [False, False, False, False]
n_transformations = 50
db = database.Database2()
fn = 'temp.db'
db.create(fn, overwrite=True)
db.connect(fn)
transformations = []
table_name = "results"
db.create_table(table_name, ["reference_frames"], [str])
for i in range(n_transformations):
Ts = []
for j in range(len(subunits)):
center = alg.Vector3D(0, 0, 0)
T = alg.Transformation3D(
alg.get_random_rotation_3d(),
alg.get_random_vector_in(alg.Sphere3D(center, 34)))
Ts.append(T)
transformations.append(Ts)
data = []
for Ts in transformations:
text = [io.Transformation3DToText(T).get_text() for T in Ts]
text = "/".join(text)
data.append([
text,
])
db.store_data(table_name, data)
db.close()
sch = sampling.SamplingSchema(4, fixed, anchored)
sch.read_from_database(fn)
for i in range(len(transformations)):
for j in range(len(subunits)):
T = transformations[i][j]
t = T.get_translation()
q = T.get_rotation().get_quaternion()
pos = sch.transformations[j][i].get_translation()
ori = sch.transformations[j][i].get_rotation().get_quaternion()
for k in range(3):
self.assertAlmostEqual(pos[k], t[k])
for k in range(4):
self.assertAlmostEqual(q[k], ori[k])
os.remove(fn)
def move_one_xlink(self):
"""
Put the residues in a random distance between 0 and the maximum
cross-linkin distance
"""
xl = self.xlinks_list[0]
center = self.get_residue_coordinates(self.h_receptor, xl.first_chain,
xl.first_residue)
sph = alg.Sphere3D(center, xl.distance)
v = alg.get_random_vector_in(sph)
ref = self.rb_ligand.get_reference_frame()
coords = ref.get_transformation_to().get_translation()
R = ref.get_transformation_to().get_rotation()
lig = self.get_residue_coordinates(self.h_ligand, xl.second_chain,
xl.second_residue)
log.debug("Ligand residue before moving %s", lig)
displacement = v - lig
T = alg.Transformation3D(R, coords + displacement)
self.rb_ligand.set_reference_frame(alg.ReferenceFrame3D(T))
new_coords = self.get_residue_coordinates(self.h_ligand,
xl.second_chain,
xl.second_residue)
log.debug("ligand after moving %s", new_coords)
def do_packing(conf, op, pymol_file_name, verbose=True):
m = I.Model()
box_size = [op['box']['x'], op['box']['y'], op['box']['z']]
corner0 = IAL.Vector3D(0, 0, 0)
corner1 = IAL.Vector3D(box_size[0], box_size[1], box_size[2])
box = IAL.BoundingBox3D(corner0, corner1)
expand_n = 1
corner0_expand = IAL.Vector3D(0, 0, 0)
corner1_expand = IAL.Vector3D(box_size[0] * expand_n,
box_size[1] * expand_n,
box_size[2] * expand_n)
box_expand = IAL.BoundingBox3D(corner0_expand, corner1_expand)
ps = []
for i, b in enumerate(conf):
p = I.Particle(m)
v = IAL.get_random_vector_in(box_expand) # lsn: radom posotion
s = IAL.Sphere3D(v, b['r']) # lsn: position, radius
pt = IC.XYZR.setup_particle(p, s) # lsn: particle, parameters
pt = IAT.Mass.setup_particle(p, b['mass'])
p.add_attribute(
I.FloatKey('vx'), 0.0
) # initial velocity attribute is needed for molecular dynamics simulation
p.add_attribute(
I.FloatKey('vy'), 0.0
) # initial velocity attribute is needed for molecular dynamics simulation
p.add_attribute(I.FloatKey('vz'), 0.0)
ps.append(p)
'''for i, p in enumerate(ps):
xv = m.get_attribute(I.FloatKey('vx'), p)
yv = m.get_attribute(I.FloatKey('vy'), p)
zv = m.get_attribute(I.FloatKey('vz'), p)
if N.isnan(xv):
m.set_attribute(I.FloatKey('vx'), p, 0.0)
if N.isnan(yv):
m.set_attribute(I.FloatKey('vy'), p, 0.0)
if N.isnan(zv):
m.set_attribute(I.FloatKey('vz'), p, 0.0)
ps[i] = p'''
#TODO: Group spheres together for multiBall packing
lsc_ps = ICO.ListSingletonContainer(m, ps)
sscell = IC.BoundingBox3DSingletonScore(IC.HarmonicUpperBound(0, 1), box)
#TODO: New scoring method
"""sf = IC.RestraintsScoringFunction([ICO.SingletonsRestraint(sscell, lsc_ps), IC.ExcludedVolumeRestraint(lsc_ps)])"""
temprature = op['temprature']
o = IAT.MolecularDynamics(m)
o.set_particles(ps)
o.set_scoring_function(sf)
o.assign_velocities(temprature)
s = N.inf
recent_scores = []
while (s > op['min score']) and (temprature > 0):
o.assign_velocities(temprature)
md = IAT.VelocityScalingOptimizerState(m, ps, temprature)
o.add_optimizer_state(md)
s = o.optimize(op['step'])
cx = N.array(get_center_coordinates(ps))
is_in = N.array([True] * len(ps))
for dim_i in range(3):
is_in[cx[:, dim_i].flatten() < 0] = False
is_in[cx[:, dim_i].flatten() >= box_size[dim_i]] = False
print(
'\r',
'score:',
s,
' ',
'temprature:',
temprature,
' ',
'center inside box particles: ',
is_in.sum(),
' ',
)
if True:
recent_scores.append(s)
while len(recent_scores) > op['recent_scores number']:
recent_scores.pop(0)
if len(recent_scores) == op['recent_scores number']:
x = N.array(range(len(recent_scores)))
y = N.array(recent_scores)
recent_scores_slope, intercept, r_value, p_value, std_err = stats.linregress(
x, y)
if N.abs(recent_scores_slope) < op['recent_scores slope min']:
temprature *= 1 - op['temprature decrease']
recent_scores = []
sys.stdout.flush()
cx = get_center_coordinates(ps)
conf = copy.deepcopy(conf)
for i, b in enumerate(conf):
b['x'] = cx[i]
return {
'conf': conf,
'score': s,
'temprature': temprature,
'inside_box_num': is_in.sum()
}