Author: bugman
Date: Wed Mar 27 17:49:33 2013
New Revision: 19265
URL: http://svn.gna.org/viewcvs/relax?rev=19265&view=rev
Log:
Created the lib.dispersion.equations module.
This is a translation of Sebastien Morin's C code in the old relax_disp
branch. The old C files can
be checked out with the command:
svn co
http://svn.gna.org/svn/relax/branches/relax_disp/maths_fns/dispersion.c@r18123
svn co
http://svn.gna.org/svn/relax/branches/relax_disp/maths_fns/dispersion.h@r18123
Added:
branches/relax_disp/lib/dispersion/equations.py
Modified:
branches/relax_disp/lib/dispersion/__init__.py
Modified: branches/relax_disp/lib/dispersion/__init__.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/__init__.py?rev=19265&r1=19264&r2=19265&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/__init__.py (original)
+++ branches/relax_disp/lib/dispersion/__init__.py Wed Mar 27 17:49:33 2013
@@ -23,5 +23,5 @@
"""The relax-lib NMR package - a library of functions for relaxation
dispersion."""
__all__ = [
- ''
+ 'equations'
]
Added: branches/relax_disp/lib/dispersion/equations.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/equations.py?rev=19265&view=auto
==============================================================================
--- branches/relax_disp/lib/dispersion/equations.py (added)
+++ branches/relax_disp/lib/dispersion/equations.py Wed Mar 27 17:49:33 2013
@@ -1,0 +1,45 @@
+###############################################################################
+#
#
+# Copyright (C) 2009 Sebastien Morin
#
+# 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.
+"""The relaxation dispersion equations."""
+
+# Python module imports.
+from math import tanh
+
+
+def fast_2site(params=None, cpmg_frqs=None, back_calc=None, num_times=None):
+ """Back calculate the effective transversal relaxation rate (R2eff).
+
+ The currently supported equation is that for CPMG relaxation dispersion
in the fast exchange limit:
+
+ - Millet et al., JACS, 2000, 122, 2867-2877 (equation 19)
+ - Kovrigin et al., J. Mag. Res., 2006, 180, 93-104 (equation 1)
+
+ In the future, back-calculation should be available for CPMG relaxation
dispersion in the slow exchange limit:
+ - Tollinger et al., JACS, 2001, 123, 11341-11352 (equation 2)
+ """
+
+ # Loop over the time points.
+ for i in range(num_times):
+ # Back calculate.
+ back_calc[i] = params[0] + params[1] * (1 - 2 * tanh(params[2] / (2
* 4 * cpmg_frqs[i])) * ((4 * cpmg_frqs[i] ) / params[2]))
r19265 - in /branches/relax_disp/lib/dispersion: __init__.py equations.py