def create_model_state(x, y, z, angle):
model_state = ModelState()
model_state.model_name = 'jackal'
model_state.pose.position.x = x
model_state.pose.position.y = y
model_state.pose.position.z = z
e = qt(axis=[0, 0, 1], angle=angle).elements
model_state.pose.orientation = Quaternion(e[1], e[2], e[3], e[0])
model_state.reference_frame = "world"
return model_state
def _create_global_goal(x, y, angle):
"""
Create a MoveBaseGoal with x, y position and yaw rotation (in degrees).
Returns a MoveBaseGoal
"""
mb_goal = MoveBaseGoal()
mb_goal.target_pose.header.frame_id = 'odom' # Note: the frame_id must be map
mb_goal.target_pose.pose.position.x = x
mb_goal.target_pose.pose.position.y = y
mb_goal.target_pose.pose.position.z = 0 # z must be 0.0 (no height in the map)
e = qt(axis=[0, 0, 1], angle=angle).elements
mb_goal.target_pose.pose.orientation = Quaternion(e[1], e[2], e[3], e[0])
return mb_goal
setmol(coords)
net = caffe.Net('plainpeturb.model',caffe.TEST)
res = net.forward()
peturb = res['peturb'][0].copy() #need to copy because returned values are references to blobs
data = res['data'][0].copy()
res = net.forward()
peturb2 = res['peturb'][0].copy()
data2 = res['data'][0].copy()
if len(peturb) != 10:
print("Wrong number of rotational numbers")
sys.exit(1)
trans = peturb[:3]
q = qt(peturb[3:7])
euler = toEuler(q)
if not isclose(np.square(euler-peturb[-3:]).sum(),0):
print("Euler angles don't match quaternion")
sys.exit(1)
#first make sure different peturbations genreate different grids
if np.square(data-data2).sum() < 0.25:
print("Not generating distinct grids with peturbation")
sys.exit(1)
newcoords = np.array(map(q.inverse.rotate,coords-center))+center-trans
setmol(newcoords)
def test_perturb():
def isclose(a, b, rel_tol=1e-06, abs_tol=1e-05):
return abs(a - b) <= max(rel_tol * max(abs(a), abs(b)), abs_tol)
def toEuler(q):
'''wikipedia, I am forever in your debt - convert quaternion q to Euler angles'''
(w, x, y, z) = q.elements
sinr_cosp = +2.0 * (w * x + y * z)
cosr_cosp = +1.0 - 2.0 * (x * x + y * y)
roll = math.atan2(sinr_cosp, cosr_cosp)
# pitch (y-axis rotation)
sinp = +2.0 * (w * y - z * x)
if math.fabs(sinp) >= 1:
pitch = math.copysign(math.pi / 2,
sinp) # use 90 degrees if out of range
else:
pitch = math.asin(sinp)
#yaw (z-axis rotation)
siny_cosp = +2.0 * (w * z + x * y)
cosy_cosp = +1.0 - 2.0 * (y * y + z * z)
yaw = math.atan2(siny_cosp, cosy_cosp)
return (roll, pitch, yaw)
#create input file in subdir of current directory
try:
os.mkdir('peturbfiles')
except OSError:
pass
coords = np.array([[-0.756, 0., 0.], [0.756, 0., 0.]])
moltemplate = '''2
C %f %f %f
C %f %f %f
'''
def setmol(coords, fname='CC.xyz'):
xyz = open('peturbfiles/' + fname, 'w')
xyz.write(moltemplate % tuple(coords.flatten()))
xyz.close()
setmol(coords)
setmol(coords, 'rec.xyz')
types = '''1 rec.xyz CC.xyz
'''
typef = open('peturbfiles/input.types', 'w')
typef.write(types)
typef.close()
model = '''layer {{
name: "data"
type: "MolGridData"
top: "data"
top: "label"
{topline}
molgrid_data_param {{
source: "peturbfiles/input.types"
batch_size: 1
dimension: 23.5
resolution: 0.5
shuffle: false
balanced: false
root_folder: "peturbfiles"
random_rotation: {rotate}
random_translate: {translate}
peturb_ligand: {peturb}
peturb_ligand_rotate: {protate}
peturb_ligand_translate: {ptranslate}
cache_structs: false
fix_center_to_origin: {fix}
}}
}}'''
modelf = open('peturbfiles/plain.model', 'w')
modelf.write(
model.format(rotate="false",
translate=0.0,
peturb='false',
protate='false',
ptranslate=0.0,
topline='',
fix='true'))
modelf.close()
modelf = open('peturbfiles/plainpeturb.model', 'w')
modelf.write(
model.format(rotate="false",
translate=0.0,
peturb='true',
protate='true',
ptranslate=4.0,
topline='top: "peturb"',
fix='true'))
modelf.close()
modelf = open('peturbfiles/rand.model', 'w')
modelf.write(
model.format(rotate="true",
translate=5.0,
peturb='false',
protate='false',
ptranslate=4.0,
topline='',
fix='true'))
modelf.close()
modelf = open('peturbfiles/randpeturb.model', 'w')
modelf.write(
model.format(rotate="true",
translate=5.0,
peturb='true',
protate='true',
ptranslate=4.0,
topline='top: "peturb"',
fix='true'))
modelf.close()
modelf = open('peturbfiles/fullrandpeturb.model', 'w')
modelf.write(
model.format(rotate="true",
translate=5.0,
peturb='true',
protate='true',
ptranslate=4.0,
topline='top: "peturb"',
fix='false'))
modelf.close()
caffe.set_mode_gpu()
#to check that a peturbation is correct, we generate a peturbed ligand grid,
#then use the inverse of the output peturbation to transform the original ligand, use
#the plain model to generate a grid from that and compare the generated densities
center = coords.mean(axis=0)
setmol(coords)
net = caffe.Net('peturbfiles/plainpeturb.model', caffe.TEST)
res = net.forward()
peturb = res['peturb'][0].copy(
) #need to copy because returned values are references to blobs
data = res['data'][0].copy()
res = net.forward()
peturb2 = res['peturb'][0].copy()
data2 = res['data'][0].copy()
if len(peturb) != 10:
print("Wrong number of rotational numbers")
sys.exit(1)
trans = peturb[:3]
q = qt(peturb[3:7])
euler = toEuler(q)
if not isclose(np.square(euler - peturb[-3:]).sum(), 0):
print("Euler angles don't match quaternion")
sys.exit(1)
#first make sure different peturbations genreate different grids
if np.square(data - data2).sum() < 0.25:
print("Not generating distinct grids with peturbation")
sys.exit(1)
newcoords = np.array(list(map(q.inverse.rotate,
coords - center))) + center - trans
setmol(newcoords)
plainnet = caffe.Net('peturbfiles/plain.model', caffe.TEST)
plainres = plainnet.forward()
plaindata = plainres['data'][0].copy()
diff = np.square(plaindata - data).sum()
if not isclose(diff, 0):
print(("Peturbed ligand not as expected %f" % diff))
sys.exit(1)
#now have to check the rotated case
#first make sure random transformation is working as expected
setmol(coords)
setmol(coords, 'rec.xyz')
net = caffe.Net('peturbfiles/rand.model', caffe.TEST)
res = net.forward()
data = res['data'][0].copy()
l = net.layers[0]
mt = l.get_moltransform(0)
trans = np.array(tuple(mt.get_translation()))
Q = mt.get_quaternion()
q = qt(Q.R_component_1(), Q.R_component_2(), Q.R_component_3(),
Q.R_component_4())
#rotating
newcoords = np.array(list(map(q.rotate, coords - center))) + center + trans
setmol(newcoords)
setmol(newcoords, 'rec.xyz')
plainnet = caffe.Net('peturbfiles/plain.model', caffe.TEST)
plainres = plainnet.forward()
plaindata = plainres['data'][0].copy()
diff = np.square(plaindata - data).sum()
if not isclose(diff, 0):
print(("Rotated ligand not as expected %f" % diff))
sys.exit(1)
#check peturbed ligand with rotation
setmol(coords)
setmol(coords, 'rec.xyz')
net = caffe.Net('peturbfiles/randpeturb.model', caffe.TEST)
res = net.forward()
data = res['data'][0].copy()
peturb = res['peturb'][0].copy()
trans = peturb[:3]
q = qt(peturb[3:7])
l = net.layers[0]
mt = l.get_moltransform(0)
Rtrans = np.array(tuple(mt.get_translation()))
Q = mt.get_quaternion()
Rq = qt(Q.R_component_1(), Q.R_component_2(), Q.R_component_3(),
Q.R_component_4())
#first randomize, then peturb
center = np.mean(coords, axis=0)
newreccoords = np.array(list(map(Rq.rotate,
coords - center))) + center + Rtrans
newligcoords = np.array(list(map(Rq.rotate,
coords - center))) + center + Rtrans
center = np.mean(newligcoords, axis=0)
newligcoords = np.array(list(map(q.inverse.rotate,
newligcoords - center))) + center - trans
setmol(newligcoords)
setmol(newreccoords, 'rec.xyz')
plainnet = caffe.Net('peturbfiles/plain.model', caffe.TEST)
plainres = plainnet.forward()
plaindata = plainres['data'][0].copy()
diff = np.square(plaindata - data).sum()
if not isclose(diff, 0):
print(("Rotated and peturbed ligand not as expected %f" % diff))
sys.exit(1)
#don't fix to the origin - result will be centered around ligand, and then translated
#rotation center is grid center, not molecule center
setmol(coords)
setmol(coords, 'rec.xyz')
net = caffe.Net('peturbfiles/fullrandpeturb.model', caffe.TEST)
res = net.forward()
data = res['data'][0].copy()
peturb = res['peturb'][0].copy()
trans = peturb[:3]
q = qt(peturb[3:7])
l = net.layers[0]
mt = l.get_moltransform(0)
Rtrans = np.array(tuple(mt.get_translation()))
Q = mt.get_quaternion()
Rq = qt(Q.R_component_1(), Q.R_component_2(), Q.R_component_3(),
Q.R_component_4())
center = np.mean(coords, axis=0)
#first rotate
newligcoords = np.array(list(map(Rq.rotate,
coords - center))) + center + Rtrans
newreccoords = np.array(list(map(Rq.rotate,
coords - center))) + center + Rtrans
center = np.mean(newligcoords, axis=0)
#then peturb, using updated ligand center
newligcoords = np.array(list(map(q.inverse.rotate,
newligcoords - center))) + center - trans
setmol(newligcoords)
setmol(newreccoords, 'rec.xyz')
plainnet = caffe.Net('peturbfiles/plain.model', caffe.TEST)
plainres = plainnet.forward()
plaindata = plainres['data'][0].copy()
diff = np.square(plaindata - data).sum()
if not isclose(diff, 0):
print(("Fully Rotated and peturbed ligand not as expected %f" % diff))
sys.exit(1)
