Author: bugman
Date: Thu Dec 29 15:21:22 2011
New Revision: 15111
URL: http://svn.gna.org/viewcvs/relax?rev=15111&view=rev
Log:
Fixes for all of the frame order target functions which use the Scipy
quadratic numerical integration.
Modified:
branches/frame_order_testing/maths_fns/frame_order.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=15111&r1=15110&r2=15111&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order.py (original)
+++ branches/frame_order_testing/maths_fns/frame_order.py Thu Dec 29 15:21:22
2011
@@ -428,7 +428,7 @@
r_pivot_atom = self.r_pivot_atom[:, j]
# The numerical integration.
- self.pcs_theta[i, j] =
pcs_numeric_int_rotor(sigma_max=pi, c=self.pcs_const[i],
r_pivot_atom=r_pivot_atom, r_ln_pivot=self.r_ln_pivot, A=self.A_3D[i],
R_eigen=self.R_eigen, RT_eigen=RT_eigen, Ri_prime=self.Ri_prime)
+ self.pcs_theta[i, j] =
pcs_numeric_int_rotor(sigma_max=pi, c=self.pcs_const[i],
r_pivot_atom=r_pivot_atom, r_ln_pivot=self.r_ln_pivot[:, 0], A=self.A_3D[i],
R_eigen=self.R_eigen, RT_eigen=RT_eigen, Ri_prime=self.Ri_prime)
# Calculate and sum the single alignment chi-squared value
(for the PCS).
chi2_sum = chi2_sum + chi2(self.pcs[i], self.pcs_theta[i],
self.pcs_error[i])
@@ -588,7 +588,7 @@
r_pivot_atom = self.r_pivot_atom[:, j]
# The numerical integration.
- self.pcs_theta[i, j] =
pcs_numeric_int_iso_cone(theta_max=cone_theta, sigma_max=sigma_max,
c=self.pcs_const[i], r_pivot_atom=r_pivot_atom, r_ln_pivot=self.r_ln_pivot,
A=self.A_3D[i], R_eigen=self.R_eigen, RT_eigen=RT_eigen,
Ri_prime=self.Ri_prime)
+ self.pcs_theta[i, j] =
pcs_numeric_int_iso_cone(theta_max=cone_theta, sigma_max=sigma_max,
c=self.pcs_const[i], r_pivot_atom=r_pivot_atom, r_ln_pivot=self.r_ln_pivot[:,
0], A=self.A_3D[i], R_eigen=self.R_eigen, RT_eigen=RT_eigen,
Ri_prime=self.Ri_prime)
# Calculate and sum the single alignment chi-squared value
(for the PCS).
chi2_sum = chi2_sum + chi2(self.pcs[i], self.pcs_theta[i],
self.pcs_error[i])
@@ -750,7 +750,7 @@
r_pivot_atom = self.r_pivot_atom[:, j]
# The numerical integration.
- self.pcs_theta[i, j] =
pcs_numeric_int_iso_cone(theta_max=theta_max, sigma_max=pi,
c=self.pcs_const[i], r_pivot_atom=r_pivot_atom, r_ln_pivot=self.r_ln_pivot,
A=self.A_3D[i], R_eigen=self.R_eigen, RT_eigen=RT_eigen,
Ri_prime=self.Ri_prime)
+ self.pcs_theta[i, j] =
pcs_numeric_int_iso_cone(theta_max=theta_max, sigma_max=pi,
c=self.pcs_const[i], r_pivot_atom=r_pivot_atom, r_ln_pivot=self.r_ln_pivot[:,
0], A=self.A_3D[i], R_eigen=self.R_eigen, RT_eigen=RT_eigen,
Ri_prime=self.Ri_prime)
# Calculate and sum the single alignment chi-squared value
(for the PCS).
chi2_sum = chi2_sum + chi2(self.pcs[i], self.pcs_theta[i],
self.pcs_error[i])
@@ -912,7 +912,7 @@
r_pivot_atom = self.r_pivot_atom[:, j]
# The numerical integration.
- self.pcs_theta[i, j] =
pcs_numeric_int_iso_cone_torsionless(theta_max=cone_theta,
c=self.pcs_const[i], r_pivot_atom=r_pivot_atom, r_ln_pivot=self.r_ln_pivot,
A=self.A_3D[i], R_eigen=self.R_eigen, RT_eigen=RT_eigen,
Ri_prime=self.Ri_prime)
+ self.pcs_theta[i, j] =
pcs_numeric_int_iso_cone_torsionless(theta_max=cone_theta,
c=self.pcs_const[i], r_pivot_atom=r_pivot_atom, r_ln_pivot=self.r_ln_pivot[:,
0], A=self.A_3D[i], R_eigen=self.R_eigen, RT_eigen=RT_eigen,
Ri_prime=self.Ri_prime)
# Calculate and sum the single alignment chi-squared value
(for the PCS).
chi2_sum = chi2_sum + chi2(self.pcs[i], self.pcs_theta[i],
self.pcs_error[i])
@@ -1068,7 +1068,7 @@
r_pivot_atom = self.r_pivot_atom[:, j]
# The numerical integration.
- self.pcs_theta[i, j] =
pcs_numeric_int_pseudo_ellipse(theta_x=cone_theta_x, theta_y=cone_theta_y,
sigma_max=cone_sigma_max, c=self.pcs_const[i], r_pivot_atom=r_pivot_atom,
r_ln_pivot=self.r_ln_pivot, A=self.A_3D[i], R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime)
+ self.pcs_theta[i, j] =
pcs_numeric_int_pseudo_ellipse(theta_x=cone_theta_x, theta_y=cone_theta_y,
sigma_max=cone_sigma_max, c=self.pcs_const[i], r_pivot_atom=r_pivot_atom,
r_ln_pivot=self.r_ln_pivot[:, 0], A=self.A_3D[i], R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime)
# Calculate and sum the single alignment chi-squared value
(for the PCS).
chi2_sum = chi2_sum + chi2(self.pcs[i], self.pcs_theta[i],
self.pcs_error[i])
@@ -1221,7 +1221,7 @@
r_pivot_atom = self.r_pivot_atom[:, j]
# The numerical integration.
- self.pcs_theta[i, j] =
pcs_numeric_int_pseudo_ellipse(theta_x=cone_theta_x, theta_y=cone_theta_y,
sigma_max=pi, c=self.pcs_const[i], r_pivot_atom=r_pivot_atom,
r_ln_pivot=self.r_ln_pivot, A=self.A_3D[i], R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime)
+ self.pcs_theta[i, j] =
pcs_numeric_int_pseudo_ellipse(theta_x=cone_theta_x, theta_y=cone_theta_y,
sigma_max=pi, c=self.pcs_const[i], r_pivot_atom=r_pivot_atom,
r_ln_pivot=self.r_ln_pivot[:, 0], A=self.A_3D[i], R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime)
# Calculate and sum the single alignment chi-squared value
(for the PCS).
chi2_sum = chi2_sum + chi2(self.pcs[i], self.pcs_theta[i],
self.pcs_error[i])
@@ -1374,7 +1374,7 @@
r_pivot_atom = self.r_pivot_atom[:, j]
# The numerical integration.
- self.pcs_theta[i, j] =
pcs_numeric_int_pseudo_ellipse_torsionless(theta_x=cone_theta_x,
theta_y=cone_theta_y, c=self.pcs_const[i], r_pivot_atom=r_pivot_atom,
r_ln_pivot=self.r_ln_pivot, A=self.A_3D[i], R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime)
+ self.pcs_theta[i, j] =
pcs_numeric_int_pseudo_ellipse_torsionless(theta_x=cone_theta_x,
theta_y=cone_theta_y, c=self.pcs_const[i], r_pivot_atom=r_pivot_atom,
r_ln_pivot=self.r_ln_pivot[:, 0], A=self.A_3D[i], R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime)
# Calculate and sum the single alignment chi-squared value
(for the PCS).
chi2_sum = chi2_sum + chi2(self.pcs[i], self.pcs_theta[i],
self.pcs_error[i])
r15111 - /branches/frame_order_testing/maths_fns/frame_order.py