Author: bugman
Date: Tue Jan 10 18:38:50 2012
New Revision: 15149
URL: http://svn.gna.org/viewcvs/relax?rev=15149&view=rev
Log:
Fixes for the optimisation of the torsionless pseudo-ellipse frame order
model.
Modified:
branches/frame_order_testing/maths_fns/frame_order.py
branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py
Modified: branches/frame_order_testing/maths_fns/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/frame_order.py?rev=15149&r1=15148&r2=15149&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order.py (original)
+++ branches/frame_order_testing/maths_fns/frame_order.py Tue Jan 10 18:38:50
2012
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2009-2011 Edward d'Auvergne
#
+# Copyright (C) 2009-2012 Edward d'Auvergne
#
#
#
# This file is part of the program relax.
#
#
#
@@ -35,7 +35,7 @@
from maths_fns.alignment_tensor import to_5D, to_tensor
from maths_fns.chi2 import chi2
from maths_fns.coord_transform import spherical_to_cartesian
-from maths_fns.frame_order_matrix_ops import compile_2nd_matrix_free_rotor,
compile_2nd_matrix_iso_cone, compile_2nd_matrix_iso_cone_free_rotor,
compile_2nd_matrix_iso_cone_torsionless, compile_2nd_matrix_pseudo_ellipse,
compile_2nd_matrix_pseudo_ellipse_free_rotor,
compile_2nd_matrix_pseudo_ellipse_torsionless, compile_2nd_matrix_rotor,
reduce_alignment_tensor, pcs_numeric_int_iso_cone,
pcs_numeric_int_iso_cone_mcint, pcs_numeric_int_pseudo_ellipse,
pcs_numeric_int_pseudo_ellipse_mcint, pcs_numeric_int_rotor,
pcs_numeric_int_rotor_mcint
+from maths_fns.frame_order_matrix_ops import compile_2nd_matrix_free_rotor,
compile_2nd_matrix_iso_cone, compile_2nd_matrix_iso_cone_free_rotor,
compile_2nd_matrix_iso_cone_torsionless, compile_2nd_matrix_pseudo_ellipse,
compile_2nd_matrix_pseudo_ellipse_free_rotor,
compile_2nd_matrix_pseudo_ellipse_torsionless, compile_2nd_matrix_rotor,
reduce_alignment_tensor, pcs_numeric_int_iso_cone,
pcs_numeric_int_iso_cone_mcint, pcs_numeric_int_pseudo_ellipse,
pcs_numeric_int_pseudo_ellipse_mcint,
pcs_numeric_int_pseudo_ellipse_torsionless,
pcs_numeric_int_pseudo_ellipse_torsionless_mcint, pcs_numeric_int_rotor,
pcs_numeric_int_rotor_mcint
from maths_fns.kronecker_product import kron_prod
from maths_fns import order_parameters
from maths_fns.rotation_matrix import euler_to_R_zyz
Modified: branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py?rev=15149&r1=15148&r2=15149&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py
(original)
+++ branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py Tue Jan
10 18:38:50 2012
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2009-2011 Edward d'Auvergne
#
+# Copyright (C) 2009-2012 Edward d'Auvergne
#
#
#
# This file is part of the program relax.
#
#
#
@@ -1634,7 +1634,7 @@
theta_i = acos(v)
# Calculate the PCSs for this state.
- pcs_pivot_motion_torsionless(theta_i=theta_i, phi_i=phi_i,
full_in_ref_frame=full_in_ref_frame, r_pivot_atom=r_pivot_atom,
r_pivot_atom_rev=r_pivot_atom_rev, r_ln_pivot=r_ln_pivot, A=A,
R_eigen=R_eigen, RT_eigen=RT_eigen, Ri_prime=Ri_prime, pcs_theta=pcs_theta,
pcs_theta_err=pcs_theta_err, missing_pcs=missing_pcs)
+ pcs_pivot_motion_torsionless_mcint(theta_i=theta_i, phi_i=phi_i,
full_in_ref_frame=full_in_ref_frame, r_pivot_atom=r_pivot_atom,
r_pivot_atom_rev=r_pivot_atom_rev, r_ln_pivot=r_ln_pivot, A=A,
R_eigen=R_eigen, RT_eigen=RT_eigen, Ri_prime=Ri_prime, pcs_theta=pcs_theta,
pcs_theta_err=pcs_theta_err, missing_pcs=missing_pcs)
# Calculate the PCS and error.
for i in range(len(pcs_theta)):
r15149 - in /branches/frame_order_testing/maths_fns: frame_order.py frame_order_matrix_ops.py