r26100 - /trunk/pipe_control/structure/main.py -- September 30, 2014 - 17:31

Author: bugman
Date: Tue Sep 30 17:31:30 2014
New Revision: 26100

URL: http://svn.gna.org/viewcvs/relax?rev=26100&view=rev
Log:
Converted all of the pipe_control.strucuture.main functions to use the 
check_structure() object.

This standardises and improves all of the checks.


Modified:
    trunk/pipe_control/structure/main.py

Modified: trunk/pipe_control/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=26100&r1=26099&r2=26100&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py        (original)
+++ trunk/pipe_control/structure/main.py        Tue Sep 30 17:31:30 2014
@@ -29,7 +29,7 @@
 from warnings import warn
 
 # relax module imports.
-from lib.errors import RelaxError, RelaxFileError, RelaxNoPdbError, 
RelaxNoSequenceError
+from lib.errors import RelaxError, RelaxFileError
 from lib.io import get_file_path, open_write_file, write_data
 from lib.sequence import write_spin_data
 from lib.structure.internal.displacements import Displacements
@@ -40,7 +40,7 @@
 from lib.warnings import RelaxWarning, RelaxNoPDBFileWarning, 
RelaxZeroVectorWarning
 from pipe_control import molmol, pipes
 from pipe_control.interatomic import interatomic_loop
-from pipe_control.mol_res_spin import create_spin, exists_mol_res_spin_data, 
generate_spin_id_unique, linear_ave, return_spin, spin_loop
+from pipe_control.mol_res_spin import check_mol_res_spin_data, create_spin, 
generate_spin_id_unique, linear_ave, return_spin, spin_loop
 from pipe_control.pipes import check_pipe
 from pipe_control.structure.mass import pipe_centre_of_mass
 from status import Status; status = Status()
@@ -456,12 +456,9 @@
     @type ave_pos:              bool
     """
 
-    # Test if the current data pipe exists.
-    check_pipe()
-
-    # Test if the structure exists.
-    if not hasattr(cdp, 'structure') or not cdp.structure.num_models() or 
not cdp.structure.num_molecules():
-        raise RelaxNoPdbError
+    # Checks.
+    check_pipe()
+    check_structure()
 
     # The selection object.
     selection = cdp.structure.selection(atom_id=spin_id)
@@ -556,12 +553,9 @@
     @type ave_pos:              bool
     """
 
-    # Test if the current data pipe exists.
-    check_pipe()
-
-    # Test if the structure exists.
-    if not hasattr(cdp, 'structure') or not cdp.structure.num_models() or 
not cdp.structure.num_molecules():
-        raise RelaxNoPdbError
+    # Checks.
+    check_pipe()
+    check_structure()
 
     # Print out.
     print("Adding the following spins to the relax data store.\n")
@@ -849,12 +843,9 @@
     @type atom_id:      str or None
     """
 
-    # Test if the current data pipe exists.
-    check_pipe()
-
-    # Test if the structure exists.
-    if not hasattr(cdp, 'structure') or not cdp.structure.num_models() or 
not cdp.structure.num_molecules():
-        raise RelaxNoPdbError
+    # Checks.
+    check_pipe()
+    check_structure()
 
     # Set the origin if not supplied.
     if origin == None:
@@ -962,12 +953,9 @@
     @type atom_id:      str or None
     """
 
-    # Test if the current data pipe exists.
-    check_pipe()
-
-    # Test if the structure exists.
-    if not hasattr(cdp, 'structure') or not cdp.structure.num_models() or 
not cdp.structure.num_molecules():
-        raise RelaxNoPdbError
+    # Checks.
+    check_pipe()
+    check_structure()
 
     # Convert the args to numpy float data structures.
     T = array(T, float64)
@@ -994,16 +982,10 @@
     @type unit:             bool
     """
 
-    # Test if the current data pipe exists.
-    check_pipe()
-
-    # Test if the PDB file has been loaded.
-    if not hasattr(cdp, 'structure'):
-        raise RelaxNoPdbError
-
-    # Test if sequence data is loaded.
-    if not exists_mol_res_spin_data():
-        raise RelaxNoSequenceError
+    # Checks.
+    check_pipe()
+    check_structure()
+    check_mol_res_spin_data()
 
     # Print out.
     if verbosity:
@@ -1140,12 +1122,9 @@
     @type force:            bool
     """
 
-    # Test if the current data pipe exists.
-    check_pipe()
-
-    # Test if the structure exists.
-    if not hasattr(cdp, 'structure') or not cdp.structure.num_models() or 
not cdp.structure.num_molecules():
-        raise RelaxNoPdbError
+    # Checks.
+    check_pipe()
+    check_structure()
 
     # Validate the models.
     cdp.structure.validate_models()