Author: bugman
Date: Wed Jul 18 11:50:42 2012
New Revision: 17282
URL: http://svn.gna.org/viewcvs/relax?rev=17282&view=rev
Log:
Fixes for all of the RDC and PCS flags in the frame order target functions.
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=17282&r1=17281&r2=17282&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order.py (original)
+++ branches/frame_order_testing/maths_fns/frame_order.py Wed Jul 18 11:50:42
2012
@@ -446,7 +446,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -457,7 +457,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS.
- if self.pcs_flag:
+ if self.pcs_flag[align_index]:
# Loop over the PCSs.
for j in xrange(self.num_spins):
# The back calculated PCS.
@@ -530,7 +530,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -541,7 +541,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS via Monte Carlo integration.
- if self.pcs_flag:
+ if self.pcs_flag_sum:
# Numerical integration of the PCSs.
pcs_numeric_int_rotor_qrint(points=self.sobol_angles,
sigma_max=pi, c=self.pcs_const, full_in_ref_frame=self.full_in_ref_frame,
r_pivot_atom=self.r_pivot_atom, r_pivot_atom_rev=self.r_pivot_atom_rev,
r_ln_pivot=self.r_ln_pivot, A=self.A_3D, R_eigen=self.R_eigen,
RT_eigen=RT_eigen, Ri_prime=self.Ri_prime, pcs_theta=self.pcs_theta,
pcs_theta_err=self.pcs_theta_err, missing_pcs=self.missing_pcs,
error_flag=False)
@@ -606,7 +606,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -617,7 +617,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS.
- if self.pcs_flag:
+ if self.pcs_flag[align_index]:
# Loop over the PCSs.
for j in xrange(self.num_spins):
# The back calculated PCS.
@@ -690,7 +690,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -701,7 +701,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS via Monte Carlo integration.
- if self.pcs_flag:
+ if self.pcs_flag_sum:
# Numerical integration of the PCSs.
pcs_numeric_int_iso_cone_qrint(points=self.sobol_angles,
theta_max=cone_theta, sigma_max=sigma_max, c=self.pcs_const,
full_in_ref_frame=self.full_in_ref_frame, r_pivot_atom=self.r_pivot_atom,
r_pivot_atom_rev=self.r_pivot_atom_rev, r_ln_pivot=self.r_ln_pivot,
A=self.A_3D, R_eigen=self.R_eigen, RT_eigen=RT_eigen, Ri_prime=self.Ri_prime,
pcs_theta=self.pcs_theta, pcs_theta_err=self.pcs_theta_err,
missing_pcs=self.missing_pcs, error_flag=False)
@@ -768,7 +768,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -779,7 +779,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS.
- if self.pcs_flag:
+ if self.pcs_flag[align_index]:
# Loop over the PCSs.
for j in xrange(self.num_spins):
# The back calculated PCS.
@@ -855,7 +855,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -866,7 +866,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS via Monte Carlo integration.
- if self.pcs_flag:
+ if self.pcs_flag_sum:
# Numerical integration of the PCSs.
pcs_numeric_int_iso_cone_qrint(points=self.sobol_angles,
theta_max=theta_max, sigma_max=pi, c=self.pcs_const,
full_in_ref_frame=self.full_in_ref_frame, r_pivot_atom=self.r_pivot_atom,
r_pivot_atom_rev=self.r_pivot_atom_rev, r_ln_pivot=self.r_ln_pivot,
A=self.A_3D, R_eigen=self.R_eigen, RT_eigen=RT_eigen, Ri_prime=self.Ri_prime,
pcs_theta=self.pcs_theta, pcs_theta_err=self.pcs_theta_err,
missing_pcs=self.missing_pcs, error_flag=False)
@@ -930,7 +930,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -941,7 +941,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS.
- if self.pcs_flag:
+ if self.pcs_flag[align_index]:
# Loop over the PCSs.
for j in xrange(self.num_spins):
# The back calculated PCS.
@@ -1014,7 +1014,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -1025,7 +1025,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS via Monte Carlo integration.
- if self.pcs_flag:
+ if self.pcs_flag_sum:
# Numerical integration of the PCSs.
pcs_numeric_int_iso_cone_torsionless_qrint(points=self.sobol_angles,
theta_max=cone_theta, c=self.pcs_const,
full_in_ref_frame=self.full_in_ref_frame, r_pivot_atom=self.r_pivot_atom,
r_pivot_atom_rev=self.r_pivot_atom_rev, r_ln_pivot=self.r_ln_pivot,
A=self.A_3D, R_eigen=self.R_eigen, RT_eigen=RT_eigen, Ri_prime=self.Ri_prime,
pcs_theta=self.pcs_theta, pcs_theta_err=self.pcs_theta_err,
missing_pcs=self.missing_pcs, error_flag=False)
@@ -1086,7 +1086,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag_sum:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -1097,7 +1097,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS.
- if self.pcs_flag_sum:
+ if self.pcs_flag[align_index]:
# Loop over the PCSs.
for j in xrange(self.num_spins):
# The back calculated PCS.
@@ -1278,7 +1278,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -1289,7 +1289,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS.
- if self.pcs_flag:
+ if self.pcs_flag[align_index]:
# Loop over the PCSs.
for j in xrange(self.num_spins):
# The back calculated PCS.
@@ -1359,7 +1359,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -1370,7 +1370,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS via Monte Carlo integration.
- if self.pcs_flag:
+ if self.pcs_flag_sum:
# Numerical integration of the PCSs.
pcs_numeric_int_pseudo_ellipse_qrint(points=self.sobol_angles,
theta_x=cone_theta_x, theta_y=cone_theta_y, sigma_max=pi, c=self.pcs_const,
full_in_ref_frame=self.full_in_ref_frame, r_pivot_atom=self.r_pivot_atom,
r_pivot_atom_rev=self.r_pivot_atom_rev, r_ln_pivot=self.r_ln_pivot,
A=self.A_3D, R_eigen=self.R_eigen, RT_eigen=RT_eigen, Ri_prime=self.Ri_prime,
pcs_theta=self.pcs_theta, pcs_theta_err=self.pcs_theta_err,
missing_pcs=self.missing_pcs, error_flag=False)
@@ -1431,7 +1431,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -1442,7 +1442,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS.
- if self.pcs_flag:
+ if self.pcs_flag[align_index]:
# Loop over the PCSs.
for j in xrange(self.num_spins):
# The back calculated PCS.
@@ -1512,7 +1512,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -1523,7 +1523,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS via Monte Carlo integration.
- if self.pcs_flag:
+ if self.pcs_flag_sum:
# Numerical integration of the PCSs.
pcs_numeric_int_pseudo_ellipse_torsionless_qrint(points=self.sobol_angles,
theta_x=cone_theta_x, theta_y=cone_theta_y, c=self.pcs_const,
full_in_ref_frame=self.full_in_ref_frame, r_pivot_atom=self.r_pivot_atom,
r_pivot_atom_rev=self.r_pivot_atom_rev, r_ln_pivot=self.r_ln_pivot,
A=self.A_3D, R_eigen=self.R_eigen, RT_eigen=RT_eigen, Ri_prime=self.Ri_prime,
pcs_theta=self.pcs_theta, pcs_theta_err=self.pcs_theta_err,
missing_pcs=self.missing_pcs, error_flag=False)
@@ -1570,7 +1570,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -1581,7 +1581,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS.
- if self.pcs_flag:
+ if self.pcs_flag[align_index]:
# Loop over the PCSs.
for j in xrange(self.num_spins):
# The back calculated PCS.
@@ -1656,7 +1656,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -1667,7 +1667,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS.
- if self.pcs_flag:
+ if self.pcs_flag[align_index]:
# Loop over the PCSs.
for j in xrange(self.num_spins):
# The back calculated PCS.
@@ -1740,7 +1740,7 @@
# Loop over each alignment.
for align_index in xrange(self.num_align):
# RDCs.
- if self.rdc_flag:
+ if self.rdc_flag[align_index]:
# Loop over the RDCs.
for j in xrange(self.num_interatom):
# The back calculated RDC.
@@ -1751,7 +1751,7 @@
chi2_sum = chi2_sum + chi2(self.rdc[align_index],
self.rdc_theta[align_index], self.rdc_error[align_index])
# PCS via Monte Carlo integration.
- if self.pcs_flag:
+ if self.pcs_flag_sum:
# Numerical integration of the PCSs.
pcs_numeric_int_rotor_qrint(points=self.sobol_angles,
sigma_max=sigma_max, c=self.pcs_const,
full_in_ref_frame=self.full_in_ref_frame, r_pivot_atom=self.r_pivot_atom,
r_pivot_atom_rev=self.r_pivot_atom_rev, r_ln_pivot=self.r_ln_pivot,
A=self.A_3D, R_eigen=self.R_eigen, RT_eigen=RT_eigen, Ri_prime=self.Ri_prime,
pcs_theta=self.pcs_theta, pcs_theta_err=self.pcs_theta_err,
missing_pcs=self.missing_pcs, error_flag=False)
r17282 - /branches/frame_order_testing/maths_fns/frame_order.py