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List: relax-commits
Subject: r11531 - /1.3/specific_fns/frame_order.py
From: edward () domain ! hid
Date: 2010-08-18 6:45:45
Message-ID: E1OlcPB-0004WN-Ir () domain ! hid
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Author: bugman
Date: Wed Aug 18 08:45:45 2010
New Revision: 11531
URL: http://svn.gna.org/viewcvs/relax?rev=11531&view=rev
Log:
Fix for the frame_order.cone_pdb() user function - the cone is already in the PDB \
frame, no rotation required.
Modified:
1.3/specific_fns/frame_order.py
Modified: 1.3/specific_fns/frame_order.py
URL: http://svn.gna.org/viewcvs/relax/1.3/specific_fns/frame_order.py?rev=11531&r1=11530&r2=11531&view=diff
==============================================================================
--- 1.3/specific_fns/frame_order.py (original)
+++ 1.3/specific_fns/frame_order.py Wed Aug 18 08:45:45 2010
@@ -184,10 +184,6 @@
# The inversion matrix.
inv_mat = -eye(3)
- # The rotation to the average position. out of the eigenframe.
- ave_pos_R = zeros((3, 3), float64)
- euler_to_R_zyz(cdp.ave_pos_alpha, cdp.ave_pos_beta, cdp.ave_pos_gamma, \
ave_pos_R)
-
# Create the structural object.
structure = Internal()
@@ -223,8 +219,8 @@
print(("Central axis: %s." % axis))
# Rotations and inversions.
- axis_pos = dot(ave_pos_R, axis)
- axis_neg = dot(ave_pos_R, dot(inv_mat, axis))
+ axis_pos = axis
+ axis_neg = dot(inv_mat, axis)
# Simulation central axis.
axis_sim_pos = None
@@ -238,8 +234,8 @@
spherical_to_cartesian([1.0, getattr(cdp, theta_name+'_sim')[i], \
getattr(cdp, phi_name+'_sim')[i]], axis_sim[i])
# Inversion.
- axis_sim_pos = dot(ave_pos_R, axis_sim_pos)
- axis_sim_neg = dot(ave_pos_R, dot(inv_mat, axis_sim_pos))
+ axis_sim_pos = axis_sim_pos
+ axis_sim_neg = dot(inv_mat, axis_sim_pos)
# Generate the axis vectors.
print("\nGenerating the axis vectors.")
@@ -261,8 +257,8 @@
print(("Axis system:\n%s" % axes))
# Rotations and inversions.
- axes_pos = dot(ave_pos_R, axes)
- axes_neg = dot(ave_pos_R, dot(inv_mat, axes))
+ axes_pos = axes
+ axes_neg = dot(inv_mat, axes)
# Simulation central axis.
axes_sim_pos = None
@@ -276,8 +272,8 @@
euler_to_R_zyz(cdp.eigen_alpha_sim[i], cdp.eigen_beta_sim[i], \
cdp.eigen_gamma_sim[i], axes_sim[:,i])
# Rotation and inversion.
- axes_sim_pos = dot(ave_pos_R, axes_sim)
- axes_sim_neg = dot(ave_pos_R, dot(inv_mat, axes_sim_pos))
+ axes_sim_pos = axes_sim
+ axes_sim_neg = dot(inv_mat, axes_sim_pos)
# Generate the axis vectors.
print("\nGenerating the axis vectors.")
@@ -306,8 +302,8 @@
two_vect_to_R(array([0, 0, 1], float64), axis, R)
# Average position rotation.
- R_pos = dot(ave_pos_R, R)
- R_neg = dot(ave_pos_R, dot(inv_mat, R))
+ R_pos = R
+ R_neg = dot(inv_mat, R)
# The pseudo-ellipse cone object.
if cdp.model in ['pseudo-ellipse', 'pseudo-ellipse, torsionless', \
'pseudo-ellipse, free rotor']:
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