r10712 - in /1.3/prompt: pcs.py rdc.py -- February 18, 2010 - 13:27

Author: bugman
Date: Thu Feb 18 13:27:07 2010
New Revision: 10712

URL: http://svn.gna.org/viewcvs/relax?rev=10712&view=rev
Log:
Created the rdc.calc_q_factors() and pcs.calc_q_factors() user functions.

The back-calculated RDC/PCS data must first be generated by the specific code.


Modified:
    1.3/prompt/pcs.py
    1.3/prompt/rdc.py

Modified: 1.3/prompt/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/prompt/pcs.py?rev=10712&r1=10711&r2=10712&view=diff
==============================================================================
--- 1.3/prompt/pcs.py (original)
+++ 1.3/prompt/pcs.py Thu Feb 18 13:27:07 2010
@@ -54,6 +54,44 @@
 
         # Execute the functional code.
         pcs.back_calc(align_id=align_id)
+
+
+    def calc_q_factors(self, spin_id=None):
+        """Calculate the PCS Q-factor for the selected spins.
+
+        Keyword Arguments
+        ~~~~~~~~~~~~~~~~~
+
+        spin_id:  The spin ID string to restrict the PCS Q-factor 
calculation to subset of all selected spins.
+
+
+        Description
+        ~~~~~~~~~~~
+
+        For this function to work, the back-calculated PCS data must first 
be generated by the
+        analysis specific code.  Otherwise a warning will be given.
+
+
+        Examples
+        ~~~~~~~~
+
+        To calculate the RDC Q-factor for only the spins '@H26', '@H27', and 
'@H28', type one of:
+
+        relax> pcs.calc_q_factors('@H26 & @H27 & @H28')
+        relax> pcs.calc_q_factors(spin_id='@H26 & @H27 & @H28')
+        """
+
+        # Function intro text.
+        if self.exec_info.intro:
+            text = self.exec_info.ps3 + "pcs.calc_q_factors("
+            text = text + "spin_id=" + repr(spin_id) + ")"
+            print(text)
+
+        # The argument checks.
+        arg_check.is_str(spin_id, 'spin ID string', can_be_none=True)
+
+        # Execute the functional code.
+        pcs.q_factors(spin_id=spin_id)
 
 
     def centre(self, pos=None, atom_id=None, pipe=None, verbosity=1, 
ave_pos=True, force=False):

Modified: 1.3/prompt/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/prompt/rdc.py?rev=10712&r1=10711&r2=10712&view=diff
==============================================================================
--- 1.3/prompt/rdc.py (original)
+++ 1.3/prompt/rdc.py Thu Feb 18 13:27:07 2010
@@ -54,6 +54,44 @@
 
         # Execute the functional code.
         rdc.back_calc(align_id=align_id)
+
+
+    def calc_q_factors(self, spin_id=None):
+        """Calculate the RDC Q-factor for the selected spins.
+
+        Keyword Arguments
+        ~~~~~~~~~~~~~~~~~
+
+        spin_id:  The spin ID string for restricting to subset of all 
selected spins.
+
+
+        Description
+        ~~~~~~~~~~~
+
+        For this function to work, the back-calculated RDC data must first 
be generated by the
+        analysis specific code.  Otherwise a warning will be given.
+
+
+        Examples
+        ~~~~~~~~
+
+        To calculate the RDC Q-factor for only the spins '@H26', '@H27', and 
'@H28', type one of:
+
+        relax> rdc.calc_q_factors('@H26 & @H27 & @H28')
+        relax> rdc.calc_q_factors(spin_id='@H26 & @H27 & @H28')
+        """
+
+        # Function intro text.
+        if self.exec_info.intro:
+            text = self.exec_info.ps3 + "rdc.calc_q_factors("
+            text = text + "spin_id=" + repr(spin_id) + ")"
+            print(text)
+
+        # The argument checks.
+        arg_check.is_str(spin_id, 'spin ID string', can_be_none=True)
+
+        # Execute the functional code.
+        rdc.q_factors(spin_id=spin_id)
 
 
     def copy(self, pipe_from=None, pipe_to=None, align_id=None):