def test_right_type_impropers(self):
assert_equal(
self.igroup.dihedrals(),
calc_dihedrals(self.igroup.atom1.positions,
self.igroup.atom2.positions,
self.igroup.atom3.positions,
self.igroup.atom4.positions))
assert_equal(
self.igroup.dihedrals(pbc=True),
calc_dihedrals(self.igroup.atom1.positions,
self.igroup.atom2.positions,
self.igroup.atom3.positions,
self.igroup.atom4.positions,
box=self.u.dimensions))
assert_equal(
self.igroup.values(),
calc_dihedrals(self.igroup.atom1.positions,
self.igroup.atom2.positions,
self.igroup.atom3.positions,
self.igroup.atom4.positions))
assert_equal(
self.igroup.values(pbc=True),
calc_dihedrals(self.igroup.atom1.positions,
self.igroup.atom2.positions,
self.igroup.atom3.positions,
self.igroup.atom4.positions,
box=self.u.dimensions))
def _single_frame(self):
phi_angles = calc_dihedrals(self.ag1.positions, self.ag2.positions,
self.ag3.positions, self.ag4.positions,
box=self.ag1.dimensions)
psi_angles = calc_dihedrals(self.ag2.positions, self.ag3.positions,
self.ag4.positions, self.ag5.positions,
box=self.ag1.dimensions)
phi_psi = [(phi, psi) for phi, psi in zip(phi_angles, psi_angles)]
self.angles.append(phi_psi)
def psi(u):
A = u.select_atoms(atom1).positions
B = u.select_atoms(atom2).positions
C = u.select_atoms(atom3).positions
D = u.select_atoms(atom4).positions
psi = calc_dihedrals(A, B, C, D)
return np.rad2deg(psi)
def _single_frame(self):
angle = calc_dihedrals(self.ag1.positions,
self.ag2.positions,
self.ag3.positions,
self.ag4.positions,
box=self.ag1.dimensions)
self.angles.append(angle)
def calc_torsion(dihedral):
"""atom 1 -4 are valid atom selections. torsion in degrees is returned"""
A = u.select_atoms(dihedral.atom1).positions
B = u.select_atoms(dihedral.atom2).positions
C = u.select_atoms(dihedral.atom3).positions
D = u.select_atoms(dihedral.atom4).positions
dihe = calc_dihedrals(A, B, C, D)
return np.rad2deg(dihe)
def test_right_type_impropers(self):
assert_equal(self.igroup.dihedrals(),
calc_dihedrals(self.igroup.atom1.positions,
self.igroup.atom2.positions,
self.igroup.atom3.positions,
self.igroup.atom4.positions))
assert_equal(self.igroup.dihedrals(pbc=True),
calc_dihedrals(self.igroup.atom1.positions,
self.igroup.atom2.positions,
self.igroup.atom3.positions,
self.igroup.atom4.positions,
box=self.u.dimensions))
assert_equal(self.igroup.values(),
calc_dihedrals(self.igroup.atom1.positions,
self.igroup.atom2.positions,
self.igroup.atom3.positions,
self.igroup.atom4.positions))
assert_equal(self.igroup.values(pbc=True),
calc_dihedrals(self.igroup.atom1.positions,
self.igroup.atom2.positions,
self.igroup.atom3.positions,
self.igroup.atom4.positions,
box=self.u.dimensions))
def test_right_type_impropers(self, igroup, PSFDCD):
assert_equal(
igroup.dihedrals(),
calc_dihedrals(igroup.atom1.positions, igroup.atom2.positions,
igroup.atom3.positions, igroup.atom4.positions))
assert_equal(
igroup.dihedrals(pbc=True),
calc_dihedrals(igroup.atom1.positions,
igroup.atom2.positions,
igroup.atom3.positions,
igroup.atom4.positions,
box=PSFDCD.dimensions))
assert_equal(
igroup.values(),
calc_dihedrals(igroup.atom1.positions, igroup.atom2.positions,
igroup.atom3.positions, igroup.atom4.positions))
assert_equal(
igroup.values(pbc=True),
calc_dihedrals(igroup.atom1.positions,
igroup.atom2.positions,
igroup.atom3.positions,
igroup.atom4.positions,
box=PSFDCD.dimensions))
def test_right_type_impropers(self, igroup, PSFDCD):
assert_equal(igroup.dihedrals(),
calc_dihedrals(igroup.atom1.positions,
igroup.atom2.positions,
igroup.atom3.positions,
igroup.atom4.positions))
assert_equal(igroup.dihedrals(pbc=True),
calc_dihedrals(igroup.atom1.positions,
igroup.atom2.positions,
igroup.atom3.positions,
igroup.atom4.positions,
box=PSFDCD.dimensions))
assert_equal(igroup.values(),
calc_dihedrals(igroup.atom1.positions,
igroup.atom2.positions,
igroup.atom3.positions,
igroup.atom4.positions))
assert_equal(igroup.values(pbc=True),
calc_dihedrals(igroup.atom1.positions,
igroup.atom2.positions,
igroup.atom3.positions,
igroup.atom4.positions,
box=PSFDCD.dimensions))
def dihe_measure(sel1, sel2, sel3, sel4):
"""
This functions measures the dihedral angle between 4 specified atoms and returns the dihedral value between 0 and 360 degrees.
The input selections have to be single atoms.
"""
from numpy import rad2deg
for sel in (sel1, sel2, sel3, sel4):
if len(sel) != 1:
raise NotSingleAtomSelectionError
return ((float(
rad2deg(
mdadist.calc_dihedrals(sel1.positions,
sel2.positions,
sel3.positions,
sel4.positions,
backend='OpenMP')))) + 360) % 360
def test_dihedrals(self):
from MDAnalysis.lib.distances import calc_dihedrals
a2 = (self.a + self.box * (-1, 0, 0)).astype(np.float32)
b2 = (self.b + self.box * (1, 0, 1)).astype(np.float32)
c2 = (self.c + self.box * (-2, 5, -7)).astype(np.float32)
d2 = (self.d + self.box * (0, -5, 0)).astype(np.float32)
ref = calc_dihedrals(self.a,
self.b,
self.c,
self.d,
backend=self.backend)
test1 = calc_dihedrals(a2,
self.b,
self.c,
self.d,
box=self.box,
backend=self.backend)
test2 = calc_dihedrals(self.a,
b2,
self.c,
self.d,
box=self.box,
backend=self.backend)
test3 = calc_dihedrals(self.a,
self.b,
c2,
self.d,
box=self.box,
backend=self.backend)
test4 = calc_dihedrals(self.a,
self.b,
self.c,
d2,
box=self.box,
backend=self.backend)
test5 = calc_dihedrals(a2,
b2,
c2,
d2,
box=self.box,
backend=self.backend)
for val in [test1, test2, test3, test4, test5]:
assert_almost_equal(
ref,
val,
self.prec,
err_msg="Min image in dihedral calculation failed")
def test_dihedrals(self):
from MDAnalysis.lib.distances import calc_dihedrals
a2 = (self.a + self.box * (-1, 0, 0)).astype(np.float32)
b2 = (self.b + self.box * (1, 0, 1)).astype(np.float32)
c2 = (self.c + self.box * (-2, 5, -7)).astype(np.float32)
d2 = (self.d + self.box * (0, -5, 0)).astype(np.float32)
ref = calc_dihedrals(self.a, self.b, self.c, self.d)
test1 = calc_dihedrals(a2, self.b, self.c, self.d, box=self.box)
test2 = calc_dihedrals(self.a, b2, self.c, self.d, box=self.box)
test3 = calc_dihedrals(self.a, self.b, c2, self.d, box=self.box)
test4 = calc_dihedrals(self.a, self.b, self.c, d2, box=self.box)
test5 = calc_dihedrals(a2, b2, c2, d2, box=self.box)
for val in [test1, test2, test3, test4, test5]:
assert_almost_equal(ref, val, self.prec, err_msg="Min image in dihedral calculation failed")
def _single_frame(self):
angle = calc_dihedrals(self.ag1.positions, self.ag2.positions,
self.ag3.positions, self.ag4.positions,
box=self.ag1.dimensions)
self.angles.append(angle)
def main():
"""Run main procedure."""
# TODO(schneiderfelipe): accept multiple files
parser = argparse.ArgumentParser(description=__doc__)
parser.add_argument("traj_files", nargs="+")
args = parser.parse_args()
gnorms = []
energies = []
all_atomnos = []
all_atomcoords = []
for traj_file in args.traj_files:
atomnos, comments, atomcoords = read_xyz(traj_file)
all_atomnos.extend(atomnos)
all_atomcoords.extend(atomcoords)
for comment in comments:
fields = comment.split()
gnorms.append(float(fields[3]))
energies.append(float(fields[1]))
energies = np.array(energies)
energies -= energies.min()
energies *= hartree * N_A / (kilo * calorie)
u = mda.Universe.empty(n_atoms=len(all_atomnos[0]), trajectory=True)
u.add_TopologyAttr("type", [element[i] for i in all_atomnos[0]])
u.load_new(all_atomcoords, order="fac")
print(u)
selection = None
print("(enter 'q' for exit, 'h' for help)")
while True:
code = input("select> ").strip().split()
if code[0] == "q":
break
elif code[0] == "h":
for key in commands:
print(f"{key:15s}: {commands[key]}")
elif code[0] == "e":
fig, ax = plt.subplots(2)
ax[0].plot(energies)
ax[0].set_xlabel("frame")
ax[0].set_ylabel("energy (kcal/mol)")
ax[1].plot(gnorms)
ax[1].set_xlabel("frame")
ax[1].set_ylabel("grad. norm (Eh/a0)")
plt.show()
elif code[0] == "s":
print(selection)
if selection is not None:
print(selection_text)
elif code[0] == "pca":
if selection is None:
print("empty selection, doing nothing")
continue
p = pca.PCA(u, select=selection_text)
p.run()
n_pcs = np.where(p.cumulated_variance > 0.95)[0][0]
print(n_pcs)
print(p.cumulated_variance[0:n_pcs])
pca_space = p.transform(selection, n_components=n_pcs)
print(pca_space)
print(pca.cosine_content(pca_space, 0))
elif code[0] == "p":
if selection is None:
print("empty selection, doing nothing")
continue
n = len(selection)
if n == 2:
data_label = "bond length (Å)"
elif n == 3:
data_label = "bond angle (°)"
elif n == 4:
data_label = "dihedral angle (°)"
else:
print("too few or too many indices")
continue
data = []
for i, (e, ts) in enumerate(zip(energies, u.trajectory)):
if n == 2:
d = distances.calc_bonds(
selection[0].position, selection[1].position
)
elif n == 3:
d = np.degrees(
distances.calc_angles(
selection[0].position,
selection[1].position,
selection[2].position,
)
)
elif n == 4:
d = np.degrees(
distances.calc_dihedrals(
selection[0].position,
selection[1].position,
selection[2].position,
selection[3].position,
)
)
data.append(d)
if i % 100 == 0 or i == len(u.trajectory) - 1:
print(
f"frame = {ts.frame:4d}: e = {e:5.1f} kcal/mol, {data_label.split('(')[0][:-1]} = {d:7.3f} {data_label[-2]}"
)
data = np.array(data)
fig, ax = plt.subplots(1, 2)
ax[0].plot(data)
ax[0].set_xlabel("frame")
ax[0].set_ylabel(data_label)
ax[1].plot(energies, data, "o", label="data points")
ax[1].set_xlabel("energy (kcal/mol)")
ax[1].set_ylabel(data_label)
if n == 2:
dx = 0.1
elif n == 3:
dx = 10.0
elif n == 4:
dx = 10.0
res = stats.binned_statistic(
data, energies, "min", min(25, (data.max() - data.min()) / dx)
)
# print(res.statistic)
mask = np.isnan(res.statistic)
res.statistic[mask] = np.interp(
np.flatnonzero(mask), np.flatnonzero(~mask), res.statistic[~mask]
)
# print(res.statistic)
# ax[1].hlines(res.statistic, res.bin_edges[:-1], res.bin_edges[1:], colors='g', lw=2, label='binned min. energies')
ax[1].barh(
(res.bin_edges[:-1] + res.bin_edges[1:]) / 2,
res.statistic,
align="center",
height=res.bin_edges[1:] - res.bin_edges[:-1],
alpha=0.25,
label="binned min. energies",
)
ax[1].legend()
plt.show()
else:
try:
selection_text = " ".join(code)
selection = u.select_atoms(selection_text)
except mda.exceptions.SelectionError as e:
print(e)
print("bye")
