def test_pbc_small_box(self):
data0 = Data()
data1 = Data(box_scale=2)
inter0 = Inter()
inter1 = Inter()
inter0.setUp(data0, pbc=True)
inter1.setUp(data1, pbc=False)
inter0.net_w_i = np.copy(np.ones(inter0.ndescrpt))
inter1.net_w_i = np.copy(np.ones(inter1.ndescrpt))
t_energy0, t_force0, t_virial0 \
= inter0.comp_ef (inter0.coord, inter0.box, inter0.type, inter0.tnatoms, name = "test_lf_pbc_sbox_true")
t_energy1, t_force1, t_virial1 \
= inter1.comp_ef (inter1.coord, inter1.box, inter1.type, inter1.tnatoms, name = "test_lf_pbc_sbox_false")
inter0.sess.run(tf.global_variables_initializer())
inter1.sess.run(tf.global_variables_initializer())
dcoord, dbox, dtype = data0.get_data()
[e0, f0, v0] = inter0.sess.run(
[t_energy0, t_force0, t_virial0],
feed_dict={
inter0.coord: dcoord,
inter0.box: dbox,
inter0.type: dtype,
inter0.tnatoms: inter0.natoms
})
dcoord, dbox, dtype = data1.get_data()
[e1, f1, v1] = inter1.sess.run(
[t_energy1, t_force1, t_virial1],
feed_dict={
inter1.coord: dcoord,
inter1.box: dbox,
inter1.type: dtype,
inter1.tnatoms: inter1.natoms
})
self.assertAlmostEqual(e0[0], e1[0])
for ii in range(f0[0].size):
# print(ii)
self.assertAlmostEqual(f0[0][ii], f1[0][ii])
for ii in range(v0[0].size):
# print(ii)
self.assertAlmostEqual(v0[0][ii], v1[0][ii])
def test_pbc(self):
data = Data()
inter0 = Inter()
inter1 = Inter()
inter0.setUp(data, pbc=True, sess=self.test_session().__enter__())
inter1.setUp(data, pbc=False, sess=self.test_session().__enter__())
inter0.net_w_i = np.copy(np.ones(inter0.ndescrpt))
inter1.net_w_i = np.copy(np.ones(inter1.ndescrpt))
t_energy0, t_force0, t_virial0 \
= inter0.comp_ef (inter0.coord, inter0.box, inter0.type, inter0.tnatoms, name = "test_ser_pbc_true")
t_energy1, t_force1, t_virial1 \
= inter1.comp_ef (inter1.coord, inter1.box, inter1.type, inter1.tnatoms, name = "test_ser_pbc_false")
inter0.sess.run(tf.global_variables_initializer())
inter1.sess.run(tf.global_variables_initializer())
dcoord, dbox, dtype = data.get_data()
[e0, f0, v0] = inter0.sess.run(
[t_energy0, t_force0, t_virial0],
feed_dict={
inter0.coord: dcoord,
inter0.box: dbox,
inter0.type: dtype,
inter0.tnatoms: inter0.natoms
})
[e1, f1, v1] = inter1.sess.run(
[t_energy1, t_force1, t_virial1],
feed_dict={
inter1.coord: dcoord,
inter1.box: dbox,
inter1.type: dtype,
inter1.tnatoms: inter1.natoms
})
self.assertAlmostEqual(e0[0], e1[0])
np.testing.assert_almost_equal(f0[0], f1[0])
np.testing.assert_almost_equal(v0[0], v1[0])
def _test_fv(self):
dcm = DipoleChargeModifier(
str(tests_path / os.path.join(modifier_datapath, "dipole.pb")),
[-8], [6, 1], 1, 0.25)
data = Data()
coord, box, atype = data.get_data()
atype = atype[0]
ve, vf, vv = dcm.eval(coord, box, atype)
hh = global_default_fv_hh
hh = 1e-4
places = global_default_places
places = 1
nframes = coord.shape[0]
ndof = coord.shape[1]
natoms = ndof // 3
vf = np.reshape(vf, [nframes, -1])
for ii in range(ndof):
coordp = np.copy(coord)
coordm = np.copy(coord)
coordp[:, ii] += hh
coordm[:, ii] -= hh
ep, _, __ = dcm.eval(coordp, box, atype, eval_fv=False)
em, _, __ = dcm.eval(coordm, box, atype, eval_fv=False)
num_f = -(ep - em) / (2. * hh)
np.testing.assert_almost_equal(vf[:, ii].ravel(),
num_f.ravel(),
places,
err_msg='dof %d does not match' %
(ii))
box3 = np.reshape(box, [nframes, 3, 3])
rbox3 = np.linalg.inv(box3)
coord3 = np.reshape(coord, [nframes, natoms, 3])
rcoord3 = np.matmul(coord3, rbox3)
num_deriv = np.zeros([nframes, 3, 3])
for ii in range(3):
for jj in range(3):
box3p = np.copy(box3)
box3m = np.copy(box3)
box3p[:, ii, jj] = box3[:, ii, jj] + hh
box3m[:, ii, jj] = box3[:, ii, jj] - hh
boxp = np.reshape(box3p, [-1, 9])
boxm = np.reshape(box3m, [-1, 9])
coord3p = np.matmul(rcoord3, box3p)
coord3m = np.matmul(rcoord3, box3m)
coordp = np.reshape(coord3p, [nframes, -1])
coordm = np.reshape(coord3m, [nframes, -1])
ep, _, __ = dcm.eval(coordp, boxp, atype, eval_fv=False)
em, _, __ = dcm.eval(coordm, boxm, atype, eval_fv=False)
num_deriv[:, ii, jj] = -(ep - em) / (2. * hh)
# box3t = np.transpose(box3, [0,2,1])
# t_esti = np.matmul(num_deriv, box3t)
num_deriv = np.transpose(num_deriv, [0, 2, 1])
t_esti = np.matmul(num_deriv, box3)
# print(t_esti, '\n', vv.reshape([-1, 3, 3]))
np.testing.assert_almost_equal(t_esti.ravel(),
vv.ravel(),
places,
err_msg="virial component failed")
