r21785 - in /trunk/lib: __init__.py nmr.py -- December 04, 2013 - 19:19

Author: bugman
Date: Wed Dec  4 19:19:04 2013
New Revision: 21785

URL: http://svn.gna.org/viewcvs/relax?rev=21785&view=rev
Log:
Created the new lib.nmr relax library module.

This currently has a few simple functions for converting between ppm units 
and Hertz or rad/s units.


Added:
    trunk/lib/nmr.py
Modified:
    trunk/lib/__init__.py

Modified: trunk/lib/__init__.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/__init__.py?rev=21785&r1=21784&r2=21785&view=diff
==============================================================================
--- trunk/lib/__init__.py (original)
+++ trunk/lib/__init__.py Wed Dec  4 19:19:04 2013
@@ -41,6 +41,7 @@
     'list',
     'mathematics',
     'model_selection',
+    'nmr',
     'order',
     'periodic_table',
     'physical_constants',

Added: trunk/lib/nmr.py
URL: http://svn.gna.org/viewcvs/relax/trunk/lib/nmr.py?rev=21785&view=auto
==============================================================================
--- trunk/lib/nmr.py (added)
+++ trunk/lib/nmr.py Wed Dec  4 19:19:04 2013
@@ -1,0 +1,80 @@
+###############################################################################
+#                                                                            
 #
+# Copyright (C) 2013 Edward d'Auvergne                                       
 #
+#                                                                            
 #
+# This file is part of the program relax (http://www.nmr-relax.com).         
 #
+#                                                                            
 #
+# This program is free software: you can redistribute it and/or modify       
 #
+# it under the terms of the GNU General Public License as published by       
 #
+# the Free Software Foundation, either version 3 of the License, or          
 #
+# (at your option) any later version.                                        
 #
+#                                                                            
 #
+# This program is distributed in the hope that it will be useful,            
 #
+# but WITHOUT ANY WARRANTY; without even the implied warranty of             
 #
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              
 #
+# GNU General Public License for more details.                               
 #
+#                                                                            
 #
+# You should have received a copy of the GNU General Public License          
 #
+# along with this program.  If not, see <http://www.gnu.org/licenses/>.      
 #
+#                                                                            
 #
+###############################################################################
+
+# Module docstring.
+"""Module containing functions related to basic NMR concepts."""
+
+# Python module imports.
+from math import pi
+
+# relax module imports.
+from lib.physical_constants import g1H, return_gyromagnetic_ratio
+
+
+def frequency_to_Hz(frq=None, B0=None, isotope=None):
+    """Convert the given frequency from ppm to Hertz units.
+
+    @keyword frq:       The frequency in ppm.
+    @type frq:          float
+    @keyword B0:        The magnetic field strength as the proton frequency 
in Hertz.
+    @type B0:           float
+    @keyword isotope:   The isotope type of the nucleus of interest.
+    @type isotope:      str
+    @return:            The frequency in Hertz.
+    @rtype:             float
+    """
+
+    # Convert and return.
+    return frq * B0 / g1H * return_gyromagnetic_ratio(isotope) * 1e-6
+
+
+def frequency_to_ppm(frq=None, B0=None, isotope=None):
+    """Convert the given frequency from Hertz to ppm units.
+
+    @keyword frq:       The frequency in Hertz.
+    @type frq:          float
+    @keyword B0:        The magnetic field strength as the proton frequency 
in Hertz.
+    @type B0:           float
+    @keyword isotope:   The isotope type of the nucleus of interest.
+    @type isotope:      str
+    @return:            The frequency in ppm.
+    @rtype:             float
+    """
+
+    # Convert and return.
+    return frq / B0 * g1H / return_gyromagnetic_ratio(isotope) / 1e-6
+
+
+def frequency_to_rad_per_s(frq=None, B0=None, isotope=None):
+    """Convert the given frequency from ppm to rad/s units.
+
+    @keyword frq:       The frequency in ppm.
+    @type frq:          float
+    @keyword B0:        The magnetic field strength as the proton frequency 
in Hertz.
+    @type B0:           float
+    @keyword isotope:   The isotope type of the nucleus of interest.
+    @type isotope:      str
+    @return:            The frequency in rad/s.
+    @rtype:             float
+    """
+
+    # Convert and return.
+    return frq * 2.0 * pi * B0 / g1H * return_gyromagnetic_ratio(isotope) * 
1e-6