def get_gdir_torsion(coords1, coords2, coords3, coords4):
r_kl = geomcalc.get_r_ij(coords3, coords4)
r_ij = geomcalc.get_r_ij(coords1, coords2)
u_ji = geomcalc.get_u_ij(coords2, coords1)
u_jk = geomcalc.get_u_ij(coords2, coords3)
u_kj = geomcalc.get_u_ij(coords3, coords2)
u_kl = geomcalc.get_u_ij(coords3, coords4)
a_ijk = geomcalc.get_a_ijk(coords1, coords2, coords3)
a_lkj = geomcalc.get_a_ijk(coords4, coords3, coords2)
gdir1 = geomcalc.get_ucp(u_ji, u_jk)
gdir4 = geomcalc.get_ucp(u_kl, u_kj)
gdir1 /= r_ij * math.sin(geomcalc.deg2rad() * a_ijk)
gdir4 /= r_kl * math.sin(geomcalc.deg2rad() * a_lkj)
gdir2 = -0.5 * (gdir1 + gdir4)
gdir3 = 1.0 * gdir2
return gdir1, gdir2, gdir3, gdir4
def get_gdir_torsion(coords1, coords2, coords3, coords4):
r_kl = geomcalc.get_r_ij(coords3, coords4)
r_ij = geomcalc.get_r_ij(coords1, coords2)
u_ji = geomcalc.get_u_ij(coords2, coords1)
u_jk = geomcalc.get_u_ij(coords2, coords3)
u_kj = geomcalc.get_u_ij(coords3, coords2)
u_kl = geomcalc.get_u_ij(coords3, coords4)
a_ijk = geomcalc.get_a_ijk(coords1, coords2, coords3)
a_lkj = geomcalc.get_a_ijk(coords4, coords3, coords2)
gdir1 = geomcalc.get_ucp(u_ji, u_jk)
gdir4 = geomcalc.get_ucp(u_kl, u_kj)
gdir1 /= r_ij * math.sin(geomcalc.deg2rad() * a_ijk)
gdir4 /= r_kl * math.sin(geomcalc.deg2rad() * a_lkj)
gdir2 = -0.5 * (gdir1 + gdir4)
gdir3 = 1.0 * gdir2
return gdir1, gdir2, gdir3, gdir4
def get_e_outofplane(o_ijkl, v_n, gamma, n_fold):
e_outofplane = v_n * (1 + math.cos(geomcalc.deg2rad() * (n_fold * o_ijkl - gamma)))
return e_outofplane
def get_e_torsion(t_ijkl, v_n, gamma, n_fold, paths):
e_torsion = v_n * (1 + math.cos(geomcalc.deg2rad() * (n_fold * t_ijkl - gamma))) / paths
return e_torsion
def get_e_angle(a_ijk, a_eq, k_a):
e_angle = k_a * (geomcalc.deg2rad() * (a_ijk - a_eq) )**2
return e_angle
def get_g_outofplane(o_ijkl, v_n, gamma, n_fold):
g_outofplane = -v_n * n_fold * math.sin(geomcalc.deg2rad() * (n_fold * o_ijkl - gamma))
return g_outofplane
def get_g_torsion(t_ijkl, v_n, gamma, n_fold, paths):
g_torsion = -v_n * n_fold * math.sin(geomcalc.deg2rad() * (n_fold * t_ijkl - gamma)) / paths
return g_torsion
def get_g_angle(a_ijk, a_eq, k_a):
g_angle = 2 * k_a * (geomcalc.deg2rad() * (a_ijk - a_eq) )
return g_angle
def get_g_outofplane(o_ijkl, v_n, gamma, n_fold):
g_outofplane = -v_n * n_fold * math.sin(geomcalc.deg2rad() *
(n_fold * o_ijkl - gamma))
return g_outofplane
def get_g_torsion(t_ijkl, v_n, gamma, n_fold, paths):
g_torsion = -v_n * n_fold * math.sin(geomcalc.deg2rad() *
(n_fold * t_ijkl - gamma)) / paths
return g_torsion
def get_g_angle(a_ijk, a_eq, k_a):
g_angle = 2 * k_a * (geomcalc.deg2rad() * (a_ijk - a_eq))
return g_angle
def get_e_outofplane(o_ijkl, v_n, gamma, n_fold):
e_outofplane = v_n * (1 + math.cos(geomcalc.deg2rad() *
(n_fold * o_ijkl - gamma)))
return e_outofplane
def get_e_torsion(t_ijkl, v_n, gamma, n_fold, paths):
e_torsion = v_n * (1 + math.cos(geomcalc.deg2rad() *
(n_fold * t_ijkl - gamma))) / paths
return e_torsion
def get_e_angle(a_ijk, a_eq, k_a):
e_angle = k_a * (geomcalc.deg2rad() * (a_ijk - a_eq))**2
return e_angle
