r2759 - /branches/tensor_pdb/data.py -- November 07, 2006 - 07:29

Author: bugman
Date: Tue Nov  7 06:34:08 2006
New Revision: 2759

URL: http://svn.gna.org/viewcvs/relax?rev=2759&view=rev
Log:
Preparation of the other functions for automatically generating diffusion 
tensor data objects.

All the other functions (vs. the previous commit) have been prepared to 
return either the real value
or the MC sim data.


Modified:
    branches/tensor_pdb/data.py

Modified: branches/tensor_pdb/data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/tensor_pdb/data.py?rev=2759&r1=2758&r2=2759&view=diff
==============================================================================
--- branches/tensor_pdb/data.py (original)
+++ branches/tensor_pdb/data.py Tue Nov  7 06:34:08 2006
@@ -177,17 +177,17 @@
 
         # The isotropic diffusion rate.
         #self.Diso = DiffAutoFloat(self._auto_object_tensor)
-        self.Diso_sim = DiffAutoSimArrayObject(self._auto_object_Diso_sim, 
self)
+        self.Diso_sim = DiffAutoSimArrayObject(self._auto_object_Diso, self)
 
 
         # Automatically generated objects for spherical diffusion.
         ##########################################################
 
         # Eigenvalue parallel to the unique axis.
-        self.Dpar_sim = DiffAutoSimArrayObject(self._auto_object_Dpar_sim, 
self)
+        self.Dpar_sim = DiffAutoSimArrayObject(self._auto_object_Dpar, self)
 
         # Eigenvalue perpendicular to the unique axis.
-        self.Dper_sim = DiffAutoSimArrayObject(self._auto_object_Dper_sim, 
self)
+        self.Dper_sim = DiffAutoSimArrayObject(self._auto_object_Dper, self)
 
         # Unit vector parallel to the axis.
         self.Dpar_unit = DiffAutoNumericObject(self._auto_object_Dpar_unit)
@@ -198,9 +198,9 @@
         ############################################################
 
         # Eigenvalues Dx, Dy, and Dz.
-        self.Dx_sim = DiffAutoSimArrayObject(self._auto_object_Dx_sim, self)
-        self.Dy_sim = DiffAutoSimArrayObject(self._auto_object_Dy_sim, self)
-        self.Dz_sim = DiffAutoSimArrayObject(self._auto_object_Dz_sim, self)
+        self.Dx_sim = DiffAutoSimArrayObject(self._auto_object_Dx, self)
+        self.Dy_sim = DiffAutoSimArrayObject(self._auto_object_Dy, self)
+        self.Dz_sim = DiffAutoSimArrayObject(self._auto_object_Dz, self)
 
         # Unit vectors parallel to the axes.
         self.Dx_unit = DiffAutoNumericObject(self._auto_object_Dx_unit)
@@ -291,7 +291,7 @@
         raise AttributeError, name
 
 
-    def _auto_object_Diso_sim(self, i):
+    def _auto_object_Diso(self, i=None):
         """Function for automatically calculating the Diso value for 
simulation i.
 
         @return:    The Diso value for Monte Carlo simulation i.
@@ -302,8 +302,8 @@
         return 1.0 / (6.0 * self.tm_sim[i])
 
 
-    def _auto_object_Dpar_sim(self, i):
-        """Function for automatically calculating the Dpar value for 
simulation i.
+    def _auto_object_Dpar(self, i=None):
+        """Function for automatically calculating the Dpar value.
 
         @return:    The Dpar value for Monte Carlo simulation i.
         @rtype:     float
@@ -352,8 +352,8 @@
             return Dpar_unit
 
 
-    def _auto_object_Dper_sim(self, i):
-        """Function for automatically calculating the Dper value for 
simulation i.
+    def _auto_object_Dper(self, i=None):
+        """Function for automatically calculating the Dper value.
 
         @return:    The Dper value for Monte Carlo simulation i.
         @rtype:     float
@@ -364,8 +364,8 @@
             return self.Diso_sim[i] - 1.0/3.0 * self.Da_sim[i]
 
 
-    def _auto_object_Dx_sim(self, i):
-        """Function for automatically calculating the Dx value for 
simulation i.
+    def _auto_object_Dx(self, i=None):
+        """Function for automatically calculating the Dx value.
 
         @return:    The Dx value for Monte Carlo simulation i.
         @rtype:     float
@@ -416,8 +416,8 @@
             return Dx_unit
 
 
-    def _auto_object_Dy_sim(self, i):
-        """Function for automatically calculating the Dy value for 
simulation i.
+    def _auto_object_Dy(self, i=None):
+        """Function for automatically calculating the Dy value.
 
         @return:    The Dy value for Monte Carlo simulation i.
         @rtype:     float
@@ -468,8 +468,8 @@
             return Dy_unit
 
 
-    def _auto_object_Dz_sim(self, i):
-        """Function for automatically calculating the Dz value for 
simulation i.
+    def _auto_object_Dz(self, i=None):
+        """Function for automatically calculating the Dz value.
 
         @return:    The Dz value for Monte Carlo simulation i.
         @rtype:     float
@@ -520,7 +520,7 @@
             return Dz_unit
 
 
-    def _auto_object_rotation(self):
+    def _auto_object_rotation(self, i=None):
         """Function for automatically calculating the rotation matrix.
 
         Spherical diffusion
@@ -604,7 +604,7 @@
 
 
 
-    def _auto_object_tensor(self):
+    def _auto_object_tensor(self, i=None):
         """Function for automatically calculating the diffusion tensor (in 
the structural frame).
 
         The diffusion tensor is calculated using the diagonalised tensor and 
the rotation matrix
@@ -623,7 +623,7 @@
         return dot(R, dot(self.tensor_diag, transpose(R)))
 
 
-    def _auto_object_tensor_diag(self):
+    def _auto_object_tensor_diag(self, i=None):
         """Function for automatically calculating the diagonalised diffusion 
tensor.
 
         The diagonalised spherical diffusion tensor is defined as