mailr5018 - /1.3/sample_scripts/dasha.py


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Posted by edward on February 19, 2008 - 11:47:
Author: bugman
Date: Tue Feb 19 11:47:57 2008
New Revision: 5018

URL: http://svn.gna.org/viewcvs/relax?rev=5018&view=rev
Log:
Converted the dasha.py sample script to the new relax design.


Modified:
    1.3/sample_scripts/dasha.py

Modified: 1.3/sample_scripts/dasha.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/dasha.py?rev=5018&r1=5017&r2=5018&view=diff
==============================================================================
--- 1.3/sample_scripts/dasha.py (original)
+++ 1.3/sample_scripts/dasha.py Tue Feb 19 11:47:57 2008
@@ -1,48 +1,48 @@
 # Script for model-free analysis using the program Dasha.
 
-# Set the run names (also the names of preset model-free models).
-#runs = ['m1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9']
-runs = ['m1', 'm2', 'm3', 'm4', 'm5']
+# Set the data pipe names (also the names of preset model-free models).
+#pipes = ['m1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9']
+pipes = ['m1', 'm2', 'm3', 'm4', 'm5']
 
 # Nuclei type
 nuclei('N')
 
-# Loop over the runs.
-for name in runs:
-    # Create the run.
-    run.create(name, 'mf')
+# Loop over the pipes.
+for name in pipes:
+    # Create the data pipe.
+    pipe.create(name, 'mf')
 
     # Load the sequence.
-    sequence.read(name, 'noe.500.out')
+    sequence.read('noe.500.out')
 
     # Load a PDB file.
-    #structure.read_pdb(name, 'example.pdb')
+    #structure.read_pdb('example.pdb')
 
     # Load the relaxation data.
-    relax_data.read(name, 'R1', '600', 600.0 * 1e6, 'r1.600.out')
-    relax_data.read(name, 'R2', '600', 600.0 * 1e6, 'r2.600.out')
-    relax_data.read(name, 'NOE', '600', 600.0 * 1e6, 'noe.600.out')
-    relax_data.read(name, 'R1', '500', 500.0 * 1e6, 'r1.500.out')
-    relax_data.read(name, 'R2', '500', 500.0 * 1e6, 'r2.500.out')
-    relax_data.read(name, 'NOE', '500', 500.0 * 1e6, 'noe.500.out')
+    relax_data.read('R1', '600', 600.0 * 1e6, 'r1.600.out')
+    relax_data.read('R2', '600', 600.0 * 1e6, 'r2.600.out')
+    relax_data.read('NOE', '600', 600.0 * 1e6, 'noe.600.out')
+    relax_data.read('R1', '500', 500.0 * 1e6, 'r1.500.out')
+    relax_data.read('R2', '500', 500.0 * 1e6, 'r2.500.out')
+    relax_data.read('NOE', '500', 500.0 * 1e6, 'noe.500.out')
 
     # Setup other values.
-    diffusion_tensor.init(name, 10e-9, fixed=1)
-    #diffusion_tensor.init(name, (10e-9, 0, 0, 40, 30, 80), fixed=1)
-    value.set(name, 1.02 * 1e-10, 'bond_length')
-    value.set(name, -172 * 1e-6, 'csa')
+    diffusion_tensor.init(10e-9, fixed=1)
+    #diffusion_tensor.init((10e-9, 0, 0, 40, 30, 80), fixed=1)
+    value.set(1.02 * 1e-10, 'bond_length')
+    value.set(-172 * 1e-6, 'csa')
 
     # Select the model-free model.
-    model_free.select_model(run=name, model=name)
+    model_free.select_model(model=name)
 
     # Create the Dasha script.
-    dasha.create(name, algor='NR', force=1)
+    dasha.create(algor='NR', force=1)
 
     # Execute Dasha.
-    dasha.execute(name)
+    dasha.execute()
 
     # Read the data.
-    dasha.extract(name)
+    dasha.extract()
 
     # Write the results.
-    results.write(name, file='results_dasha', force=1)
+    results.write(file='results_dasha', force=1)




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