r11429 - in /1.3/maths_fns: coord_transform.py frame_order_matrix_ops.py -- August 06, 2010 - 14:00

Author: bugman
Date: Fri Aug  6 14:00:26 2010
New Revision: 11429

URL: http://svn.gna.org/viewcvs/relax?rev=11429&view=rev
Log:
Shifted frame_order_matrix_ops.generate_vector() to 
coord_transform.spherical_to_cartesian().

The function input has been modified to accept a spherical coordinate vector.


Modified:
    1.3/maths_fns/coord_transform.py
    1.3/maths_fns/frame_order_matrix_ops.py

Modified: 1.3/maths_fns/coord_transform.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/maths_fns/coord_transform.py?rev=11429&r1=11428&r2=11429&view=diff
==============================================================================
--- 1.3/maths_fns/coord_transform.py (original)
+++ 1.3/maths_fns/coord_transform.py Fri Aug  6 14:00:26 2010
@@ -24,8 +24,8 @@
 """Module for transforming between different coordinate systems."""
 
 # Python module imports.
-from math import acos, atan2
-from numpy import array, float64
+from math import acos, atan2, cos, sin
+from numpy import array, float64, zeros
 from numpy.linalg import norm
 
 
@@ -55,3 +55,24 @@
 
     # Return the spherical coordinate vector.
     return array([r, theta, phi], float64)
+
+
+def spherical_to_cartesian(spherical_vect, cart_vect):
+    """Convert the spherical coordinate vector [r, theta, phi] to the 
Cartesian vector [x, y, z].
+
+    The parameter r is the radial distance, theta is the polar angle, and 
phi is the azimuth.
+
+
+    @param vector:  The spherical coordinate vector [r, theta, phi].
+    @type vector:   3D array or list
+    @return:        The Cartesian vector [x, y, z].
+    @rtype:         numpy rank-1, 3D array
+    """
+
+    # Trig alias.
+    sin_theta = sin(spherical_vect[1])
+
+    # The vector.
+    cart_vect[0] = spherical_vect[0] * cos(spherical_vect[2]) * sin_theta
+    cart_vect[1] = spherical_vect[0] * sin(spherical_vect[2]) * sin_theta
+    cart_vect[2] = spherical_vect[0] * cos(spherical_vect[1])

Modified: 1.3/maths_fns/frame_order_matrix_ops.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/maths_fns/frame_order_matrix_ops.py?rev=11429&r1=11428&r2=11429&view=diff
==============================================================================
--- 1.3/maths_fns/frame_order_matrix_ops.py (original)
+++ 1.3/maths_fns/frame_order_matrix_ops.py Fri Aug  6 14:00:26 2010
@@ -32,6 +32,7 @@
 # relax module imports.
 from float import isNaN
 from maths_fns import order_parameters
+from maths_fns.coord_transform import spherical_to_cartesian
 from maths_fns.kronecker_product import kron_prod, transpose_23
 from maths_fns.pseudo_ellipse import pec
 from maths_fns.rotation_matrix import euler_to_R_zyz, two_vect_to_R
@@ -83,7 +84,7 @@
     """
 
     # Generate the cone axis from the spherical angles.
-    generate_vector(cone_axis, theta_axis, phi_axis)
+    spherical_to_cartesian([1.0, theta_axis, phi_axis], cone_axis)
 
     # Populate the Frame Order matrix in the eigenframe.
     populate_2nd_eigenframe_iso_cone(matrix, cone_theta, sigma_max)
@@ -121,7 +122,7 @@
     """
 
     # Generate the cone axis from the spherical angles.
-    generate_vector(cone_axis, theta_axis, phi_axis)
+    spherical_to_cartesian([1.0, theta_axis, phi_axis], cone_axis)
 
     # Populate the Frame Order matrix in the eigenframe.
     populate_2nd_eigenframe_iso_cone_free_rotor(matrix, s1)
@@ -336,26 +337,6 @@
     daeg.shape = orig_shape
 
 
-def generate_vector(vector, theta, phi):
-    """Generate a unit vector from the polar angle theta and azimuthal angle 
phi.
-
-    @param vector:  The storage structure for the vector.
-    @type vector:   numpy 3D, rank-1 array
-    @param theta:   The polar angle.
-    @type theta:    float
-    @param phi:     The azimuthal angle.
-    @type phi:      float
-    """
-
-    # Trig alias.
-    sin_theta = sin(theta)
-
-    # The vector.
-    vector[0] = cos(phi) * sin_theta
-    vector[1] = sin(phi) * sin_theta
-    vector[2] = cos(theta)
-
-
 def part_int_daeg1_pseudo_ellipse_xx(phi, x, y, smax):
     """The theta-sigma partial integral of the 1st degree Frame Order matrix 
element xx for the pseudo-ellipse.