Author: bugman
Date: Fri Sep 10 15:30:10 2010
New Revision: 11541
URL: http://svn.gna.org/viewcvs/relax?rev=11541&view=rev
Log:
This change is related to the task #6397 (https://gna.org/task/?6397)
kada _at_ chemi _dot_ muni _dot_ cz
https://mail.gna.org/public/relax-devel/2010-03/msg00057.html
https://gna.org/task/download.php?file_id=9686
This patch includes change of name xh_unit_vector to more general name
unit_vector.
Modified:
branches/cst/maths_fns/direction_cosine.py
Modified: branches/cst/maths_fns/direction_cosine.py
URL:
http://svn.gna.org/viewcvs/relax/branches/cst/maths_fns/direction_cosine.py?rev=11541&r1=11540&r2=11541&view=diff
==============================================================================
--- branches/cst/maths_fns/direction_cosine.py (original)
+++ branches/cst/maths_fns/direction_cosine.py Fri Sep 10 15:30:10 2010
@@ -61,7 +61,7 @@
diff_data.dpar[2] = diff_data.cos_theta
# Direction cosine.
- data.dz = dot(data.xh_unit_vector, diff_data.dpar)
+ data.dz = dot(data.unit_vector, diff_data.dpar)
@@ -97,8 +97,8 @@
diff_data.dpar_dphi[2] = 0.0
# Direction cosine gradient.
- data.ddz_dO[0] = dot(data.xh_unit_vector, diff_data.dpar_dtheta)
- data.ddz_dO[1] = dot(data.xh_unit_vector, diff_data.dpar_dphi)
+ data.ddz_dO[0] = dot(data.unit_vector, diff_data.dpar_dtheta)
+ data.ddz_dO[1] = dot(data.unit_vector, diff_data.dpar_dphi)
@@ -145,9 +145,9 @@
diff_data.dpar_dphi2[2] = 0.0
# Direction cosine Hessian.
- data.d2dz_dO2[0, 0] = dot(data.xh_unit_vector, diff_data.dpar_dtheta2)
- data.d2dz_dO2[0, 1] = data.d2dz_dO2[1, 0] = dot(data.xh_unit_vector,
diff_data.dpar_dthetadphi)
- data.d2dz_dO2[1, 1] = dot(data.xh_unit_vector, diff_data.dpar_dphi2)
+ data.d2dz_dO2[0, 0] = dot(data.unit_vector, diff_data.dpar_dtheta2)
+ data.d2dz_dO2[0, 1] = data.d2dz_dO2[1, 0] = dot(data.unit_vector,
diff_data.dpar_dthetadphi)
+ data.d2dz_dO2[1, 1] = dot(data.unit_vector, diff_data.dpar_dphi2)
@@ -230,9 +230,9 @@
diff_data.dz[2] = data.cos_b
# Direction cosines.
- data.dx = dot(data.xh_unit_vector, diff_data.dx)
- data.dy = dot(data.xh_unit_vector, diff_data.dy)
- data.dz = dot(data.xh_unit_vector, diff_data.dz)
+ data.dx = dot(data.unit_vector, diff_data.dx)
+ data.dy = dot(data.unit_vector, diff_data.dy)
+ data.dz = dot(data.unit_vector, diff_data.dz)
@@ -360,16 +360,16 @@
# Direction cosine gradients
############################
- data.ddx_dO[0] = dot(data.xh_unit_vector, diff_data.ddx_dalpha)
- data.ddx_dO[1] = dot(data.xh_unit_vector, diff_data.ddx_dbeta)
- data.ddx_dO[2] = dot(data.xh_unit_vector, diff_data.ddx_dgamma)
-
- data.ddy_dO[0] = dot(data.xh_unit_vector, diff_data.ddy_dalpha)
- data.ddy_dO[1] = dot(data.xh_unit_vector, diff_data.ddy_dbeta)
- data.ddy_dO[2] = dot(data.xh_unit_vector, diff_data.ddy_dgamma)
-
- data.ddz_dO[1] = dot(data.xh_unit_vector, diff_data.ddz_dbeta)
- data.ddz_dO[2] = dot(data.xh_unit_vector, diff_data.ddz_dgamma)
+ data.ddx_dO[0] = dot(data.unit_vector, diff_data.ddx_dalpha)
+ data.ddx_dO[1] = dot(data.unit_vector, diff_data.ddx_dbeta)
+ data.ddx_dO[2] = dot(data.unit_vector, diff_data.ddx_dgamma)
+
+ data.ddy_dO[0] = dot(data.unit_vector, diff_data.ddy_dalpha)
+ data.ddy_dO[1] = dot(data.unit_vector, diff_data.ddy_dbeta)
+ data.ddy_dO[2] = dot(data.unit_vector, diff_data.ddy_dgamma)
+
+ data.ddz_dO[1] = dot(data.unit_vector, diff_data.ddz_dbeta)
+ data.ddz_dO[2] = dot(data.unit_vector, diff_data.ddz_dgamma)
@@ -581,20 +581,20 @@
# Direction cosine Hessians
###########################
- data.d2dx_dO2[0, 0] = dot(data.xh_unit_vector,
diff_data.d2dx_dalpha2)
- data.d2dx_dO2[0, 1] = data.d2dx_dO2[1, 0] = dot(data.xh_unit_vector,
diff_data.d2dx_dalpha_dbeta)
- data.d2dx_dO2[0, 2] = data.d2dx_dO2[2, 0] = dot(data.xh_unit_vector,
diff_data.d2dx_dalpha_dgamma)
- data.d2dx_dO2[1, 1] = dot(data.xh_unit_vector,
diff_data.d2dx_dbeta2)
- data.d2dx_dO2[1, 2] = data.d2dx_dO2[2, 1] = dot(data.xh_unit_vector,
diff_data.d2dx_dbeta_dgamma)
- data.d2dx_dO2[2, 2] = dot(data.xh_unit_vector,
diff_data.d2dx_dgamma2)
-
- data.d2dy_dO2[0, 0] = dot(data.xh_unit_vector,
diff_data.d2dy_dalpha2)
- data.d2dy_dO2[0, 1] = data.d2dy_dO2[1, 0] = dot(data.xh_unit_vector,
diff_data.d2dy_dalpha_dbeta)
- data.d2dy_dO2[0, 2] = data.d2dy_dO2[2, 0] = dot(data.xh_unit_vector,
diff_data.d2dy_dalpha_dgamma)
- data.d2dy_dO2[1, 1] = dot(data.xh_unit_vector,
diff_data.d2dy_dbeta2)
- data.d2dy_dO2[1, 2] = data.d2dy_dO2[2, 1] = dot(data.xh_unit_vector,
diff_data.d2dy_dbeta_dgamma)
- data.d2dy_dO2[2, 2] = dot(data.xh_unit_vector,
diff_data.d2dy_dgamma2)
-
- data.d2dz_dO2[1, 1] = dot(data.xh_unit_vector,
diff_data.d2dz_dbeta2)
- data.d2dz_dO2[1, 2] = data.d2dz_dO2[2, 1] = dot(data.xh_unit_vector,
diff_data.d2dz_dbeta_dgamma)
- data.d2dz_dO2[2, 2] = dot(data.xh_unit_vector,
diff_data.d2dz_dgamma2)
+ data.d2dx_dO2[0, 0] = dot(data.unit_vector,
diff_data.d2dx_dalpha2)
+ data.d2dx_dO2[0, 1] = data.d2dx_dO2[1, 0] = dot(data.unit_vector,
diff_data.d2dx_dalpha_dbeta)
+ data.d2dx_dO2[0, 2] = data.d2dx_dO2[2, 0] = dot(data.unit_vector,
diff_data.d2dx_dalpha_dgamma)
+ data.d2dx_dO2[1, 1] = dot(data.unit_vector,
diff_data.d2dx_dbeta2)
+ data.d2dx_dO2[1, 2] = data.d2dx_dO2[2, 1] = dot(data.unit_vector,
diff_data.d2dx_dbeta_dgamma)
+ data.d2dx_dO2[2, 2] = dot(data.unit_vector,
diff_data.d2dx_dgamma2)
+
+ data.d2dy_dO2[0, 0] = dot(data.unit_vector,
diff_data.d2dy_dalpha2)
+ data.d2dy_dO2[0, 1] = data.d2dy_dO2[1, 0] = dot(data.unit_vector,
diff_data.d2dy_dalpha_dbeta)
+ data.d2dy_dO2[0, 2] = data.d2dy_dO2[2, 0] = dot(data.unit_vector,
diff_data.d2dy_dalpha_dgamma)
+ data.d2dy_dO2[1, 1] = dot(data.unit_vector,
diff_data.d2dy_dbeta2)
+ data.d2dy_dO2[1, 2] = data.d2dy_dO2[2, 1] = dot(data.unit_vector,
diff_data.d2dy_dbeta_dgamma)
+ data.d2dy_dO2[2, 2] = dot(data.unit_vector,
diff_data.d2dy_dgamma2)
+
+ data.d2dz_dO2[1, 1] = dot(data.unit_vector,
diff_data.d2dz_dbeta2)
+ data.d2dz_dO2[1, 2] = data.d2dz_dO2[2, 1] = dot(data.unit_vector,
diff_data.d2dz_dbeta_dgamma)
+ data.d2dz_dO2[2, 2] = dot(data.unit_vector,
diff_data.d2dz_dgamma2)
r11541 - /branches/cst/maths_fns/direction_cosine.py