Author: bugman
Date: Wed Jul 15 18:00:33 2009
New Revision: 9240
URL: http://svn.gna.org/viewcvs/relax?rev=9240&view=rev
Log:
Large improvements to the align_tensor.display() user function.
Now much more information is provided.
Modified:
1.3/generic_fns/align_tensor.py
Modified: 1.3/generic_fns/align_tensor.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/align_tensor.py?rev=9240&r1=9239&r2=9240&view=diff
==============================================================================
--- 1.3/generic_fns/align_tensor.py (original)
+++ 1.3/generic_fns/align_tensor.py Wed Jul 15 18:00:33 2009
@@ -214,82 +214,82 @@
# Get the current data pipe.
cdp = pipes.get_pipe()
- # All tensors.
- if tensor == None:
- # Loop over the tensors.
- for tensor in cdp.align_tensors:
- # Header.
- print "Tensor: " + tensor.name + "\n"
-
- # The parameter set {Axx, Ayy, Axy, Axz, Ayz}.
- print "Parameters {Axx, Ayy, Axy, Axz, Ayz}."
- print "%-15s%15.8f" % ("Axx: ", tensor.Axx)
- print "%-15s%15.8f" % ("Ayy: ", tensor.Ayy)
- print "%-15s%15.8f" % ("Axy: ", tensor.Axy)
- print "%-15s%15.8f" % ("Axz: ", tensor.Axz)
- print "%-15s%15.8f" % ("Ayz: ", tensor.Ayz)
-
- # Leave this function.
- return
-
- # Test if alignment tensor data exists.
- if not align_data_exists(tensor):
- raise RelaxNoTensorError, 'alignment'
-
- # Pull out the tensor.
- data = get_tensor_object(tensor)
-
- # Header.
- print "Tensor: " + tensor + "\n"
-
- # The parameter set {Sxx, Syy, Sxy, Sxz, Syz}.
- print "Parameters {Sxx, Syy, Sxy, Sxz, Syz}."
- print "%-15s%15.8f" % ("Sxx: ", data.Sxx)
- print "%-15s%15.8f" % ("Syy: ", data.Syy)
- print "%-15s%15.8f" % ("Sxy: ", data.Sxy)
- print "%-15s%15.8f" % ("Sxz: ", data.Sxz)
- print "%-15s%15.8f" % ("Syz: ", data.Syz)
-
- # The parameter set {Szz, Sxx-yy, Sxy, Sxz, Syz}.
- print "\nParameters {Szz, Sxx-yy, Sxy, Sxz, Syz} (the Pales default
format)."
- print "%-15s%15.8f" % ("Szz: ", data.Szz)
- print "%-15s%15.8f" % ("Sxx-yy: ", data.Sxxyy)
- print "%-15s%15.8f" % ("Sxy: ", data.Sxy)
- print "%-15s%15.8f" % ("Sxz: ", data.Sxz)
- print "%-15s%15.8f" % ("Syz: ", data.Syz)
-
- # The parameter set {Axx, Ayy, Axy, Axz, Ayz}.
- print "Parameters {Axx, Ayy, Axy, Axz, Ayz}."
- print "%-15s%15.8f" % ("Axx: ", data.Axx)
- print "%-15s%15.8f" % ("Ayy: ", data.Ayy)
- print "%-15s%15.8f" % ("Axy: ", data.Axy)
- print "%-15s%15.8f" % ("Axz: ", data.Axz)
- print "%-15s%15.8f" % ("Ayz: ", data.Ayz)
-
- # The parameter set {Azz, Axx-yy, Axy, Axz, Ayz}.
- print "\nParameters {Azz, Axx-yy, Axy, Axz, Ayz}."
- print "%-15s%15.8f" % ("Azz: ", data.Azz)
- print "%-15s%15.8f" % ("Axx-yy: ", data.Axxyy)
- print "%-15s%15.8f" % ("Axy: ", data.Axy)
- print "%-15s%15.8f" % ("Axz: ", data.Axz)
- print "%-15s%15.8f" % ("Ayz: ", data.Ayz)
-
- # The parameter set {Pxx, Pyy, Pxy, Pxz, Pyz}.
- print "Parameters {Pxx, Pyy, Pxy, Pxz, Pyz}."
- print "%-15s%15.8f" % ("Pxx: ", data.Pxx)
- print "%-15s%15.8f" % ("Pyy: ", data.Pyy)
- print "%-15s%15.8f" % ("Pxy: ", data.Pxy)
- print "%-15s%15.8f" % ("Pxz: ", data.Pxz)
- print "%-15s%15.8f" % ("Pyz: ", data.Pyz)
-
- # The parameter set {Pzz, Pxx-yy, Pxy, Pxz, Pyz}.
- print "\nParameters {Pzz, Pxx-yy, Pxy, Pxz, Pyz}."
- print "%-15s%15.8f" % ("Pzz: ", data.Pzz)
- print "%-15s%15.8f" % ("Pxx-yy: ", data.Pxxyy)
- print "%-15s%15.8f" % ("Pxy: ", data.Pxy)
- print "%-15s%15.8f" % ("Pxz: ", data.Pxz)
- print "%-15s%15.8f" % ("Pyz: ", data.Pyz)
-
+ # Construct the tensor list.
+ tensor_list = []
+ if not tensor:
+ for tensor_cont in cdp.align_tensors:
+ tensor_list.append(tensor_cont.name)
+ else:
+ tensor_list.append(tensor)
+
+ # Loop over the tensors.
+ for tensor in tensor_list:
+ # Test if alignment tensor data exists.
+ if not align_data_exists(tensor):
+ raise RelaxNoTensorError, 'alignment'
+
+ # Pull out the tensor.
+ data = get_tensor_object(tensor)
+
+ # Header.
+ print "Tensor: " + tensor + "\n"
+
+ # The parameter set {Sxx, Syy, Sxy, Sxz, Syz}.
+ print "Parameters {Sxx, Syy, Sxy, Sxz, Syz}."
+ print "%-15s%15.8f" % ("Sxx: ", data.Sxx)
+ print "%-15s%15.8f" % ("Syy: ", data.Syy)
+ print "%-15s%15.8f" % ("Sxy: ", data.Sxy)
+ print "%-15s%15.8f" % ("Sxz: ", data.Sxz)
+ print "%-15s%15.8f" % ("Syz: ", data.Syz)
+
+ # The parameter set {Szz, Sxx-yy, Sxy, Sxz, Syz}.
+ print "\nParameters {Szz, Sxx-yy, Sxy, Sxz, Syz} (the Pales default
format)."
+ print "%-15s%15.8f" % ("Szz: ", data.Szz)
+ print "%-15s%15.8f" % ("Sxx-yy: ", data.Sxxyy)
+ print "%-15s%15.8f" % ("Sxy: ", data.Sxy)
+ print "%-15s%15.8f" % ("Sxz: ", data.Sxz)
+ print "%-15s%15.8f" % ("Syz: ", data.Syz)
+
+ # The parameter set {Axx, Ayy, Axy, Axz, Ayz}.
+ print "\nParameters {Axx, Ayy, Axy, Axz, Ayz}."
+ print "%-15s%15.8f" % ("Axx: ", data.Axx)
+ print "%-15s%15.8f" % ("Ayy: ", data.Ayy)
+ print "%-15s%15.8f" % ("Axy: ", data.Axy)
+ print "%-15s%15.8f" % ("Axz: ", data.Axz)
+ print "%-15s%15.8f" % ("Ayz: ", data.Ayz)
+
+ # The parameter set {Azz, Axx-yy, Axy, Axz, Ayz}.
+ print "\nParameters {Azz, Axx-yy, Axy, Axz, Ayz}."
+ print "%-15s%15.8f" % ("Azz: ", data.Azz)
+ print "%-15s%15.8f" % ("Axx-yy: ", data.Axxyy)
+ print "%-15s%15.8f" % ("Axy: ", data.Axy)
+ print "%-15s%15.8f" % ("Axz: ", data.Axz)
+ print "%-15s%15.8f" % ("Ayz: ", data.Ayz)
+
+ # The parameter set {Pxx, Pyy, Pxy, Pxz, Pyz}.
+ print "\nParameters {Pxx, Pyy, Pxy, Pxz, Pyz}."
+ print "%-15s%15.8f" % ("Pxx: ", data.Pxx)
+ print "%-15s%15.8f" % ("Pyy: ", data.Pyy)
+ print "%-15s%15.8f" % ("Pxy: ", data.Pxy)
+ print "%-15s%15.8f" % ("Pxz: ", data.Pxz)
+ print "%-15s%15.8f" % ("Pyz: ", data.Pyz)
+
+ # The parameter set {Pzz, Pxx-yy, Pxy, Pxz, Pyz}.
+ print "\nParameters {Pzz, Pxx-yy, Pxy, Pxz, Pyz}."
+ print "%-15s%15.8f" % ("Pzz: ", data.Pzz)
+ print "%-15s%15.8f" % ("Pxx-yy: ", data.Pxxyy)
+ print "%-15s%15.8f" % ("Pxy: ", data.Pxy)
+ print "%-15s%15.8f" % ("Pxz: ", data.Pxz)
+ print "%-15s%15.8f" % ("Pyz: ", data.Pyz)
+
+ # Eigenvalues.
+ print "\nEigenvalues {Axx, Ayy, Azz}."
+ print "%-15s%15.8f" % ("Axx: ", data.tensor_diag[0,0])
+ print "%-15s%15.8f" % ("Ayy: ", data.tensor_diag[1,1])
+ print "%-15s%15.8f" % ("Azz: ", data.tensor_diag[2,2])
+
+ # Some white space.
+ print "\n\n\n"
def fold_angles(sim_index=None):
r9240 - /1.3/generic_fns/align_tensor.py