Author: bugman
Date: Wed Jan 12 12:00:34 2011
New Revision: 12230
URL: http://svn.gna.org/viewcvs/relax?rev=12230&view=rev
Log:
Added a new model-free test set, calculated using the new back_calc.py module.
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/generate.py
(with props)
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.1000.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.400.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.500.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.600.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.700.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.800.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.900.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.1000.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.400.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.500.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.600.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.700.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.800.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.900.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.1000.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.400.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.500.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.600.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.700.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.800.out
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.900.out
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/generate.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/generate.py?rev=12230&view=auto
==============================================================================
---
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/generate.py
(added)
+++
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/generate.py
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,65 @@
+#! /usr/bin/env python
+
+###############################################################################
+#
#
+# Copyright (C) 2011 Edward d'Auvergne
#
+#
#
+# This file is part of the program relax.
#
+#
#
+# relax 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 2 of the License, or
#
+# (at your option) any later version.
#
+#
#
+# relax 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 relax; if not, write to the Free Software
#
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
#
+#
#
+###############################################################################
+
+# Python module imports.
+from numpy import array, float64
+from os import pardir, sep
+import sys
+
+# The path to the back-calculation module.
+sys.path.append(sys.path[0] + sep + pardir)
+
+# The back-calculation module.
+from back_calc import relaxation_data, spectral_density_mf_orig
+
+
+# The model-free parameters.
+tm = 10e-9
+S2 = 0.8
+te = 40e-12
+
+# The proton frequencies.
+vals = [400, 500, 600, 700, 800, 900, 1000]
+frq = array(vals, float64)
+frq = frq * 1e6
+
+# The spectral density values.
+J = spectral_density_mf_orig(frq=frq, tm=tm, S2=S2, te=te, heteronuc='15N')
+
+# The relaxation data.
+Ri = relaxation_data(J, frq=frq, heteronuc='15N', r=1.02e-10, csa=-172e-6)
+print("Ri:\n%s" % Ri)
+
+# Write out the data.
+for i in range(len(vals)):
+ # The files.
+ file_r1 = open('r1.%s.out' % vals[i], 'w')
+ file_r2 = open('r2.%s.out' % vals[i], 'w')
+ file_noe = open('noe.%s.out' % vals[i], 'w')
+
+ # Write out the values.
+ file_r1.write('%s %s %s %s\n' % ('5', 'GLU', Ri[i, 0], Ri[i, 0] * 0.02))
+ file_r2.write('%s %s %s %s\n' % ('5', 'GLU', Ri[i, 1], Ri[i, 1] * 0.02))
+ file_noe.write('%s %s %s %s\n' % ('5', 'GLU', Ri[i, 2], 0.05))
+
Propchange:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/generate.py
------------------------------------------------------------------------------
svn:executable = *
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.1000.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.1000.out?rev=12230&view=auto
==============================================================================
---
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.1000.out
(added)
+++
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.1000.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.605583119756 0.05
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.400.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.400.out?rev=12230&view=auto
==============================================================================
---
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.400.out
(added)
+++
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.400.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.690087597463 0.05
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.500.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.500.out?rev=12230&view=auto
==============================================================================
---
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.500.out
(added)
+++
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.500.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.679447375179 0.05
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.600.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.600.out?rev=12230&view=auto
==============================================================================
---
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.600.out
(added)
+++
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.600.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.663709995762 0.05
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.700.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.700.out?rev=12230&view=auto
==============================================================================
---
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.700.out
(added)
+++
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.700.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.64691153978 0.05
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.800.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.800.out?rev=12230&view=auto
==============================================================================
---
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.800.out
(added)
+++
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.800.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.631045597598 0.05
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.900.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.900.out?rev=12230&view=auto
==============================================================================
---
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.900.out
(added)
+++
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/noe.900.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.617117793337 0.05
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.1000.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.1000.out?rev=12230&view=auto
==============================================================================
---
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.1000.out
(added)
+++
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.1000.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.669464765008 0.0133892953002
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.400.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.400.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.400.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.400.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 2.03636872701 0.0407273745402
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.500.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.500.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.500.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.500.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 1.48589751636 0.0297179503271
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.600.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.600.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.600.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.600.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 1.16441495635 0.0232882991269
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.700.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.700.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.700.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.700.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.962635453686 0.0192527090737
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.800.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.800.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.800.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.800.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.828728669141 0.0165745733828
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.900.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.900.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.900.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r1.900.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 0.735944914226 0.0147188982845
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.1000.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.1000.out?rev=12230&view=auto
==============================================================================
---
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.1000.out
(added)
+++
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.1000.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 17.2261090887 0.344522181774
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.400.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.400.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.400.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.400.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 10.7468521451 0.214937042901
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.500.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.500.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.500.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.500.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 11.2337267491 0.224674534981
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.600.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.600.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.600.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.600.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 12.0092686998 0.240185373995
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.700.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.700.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.700.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.700.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 13.0171286386 0.260342572772
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.800.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.800.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.800.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.800.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 14.2306779381 0.284613558762
Added:
1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.900.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.900.out?rev=12230&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.900.out
(added)
+++ 1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/r2.900.out
Wed Jan 12 12:00:34 2011
@@ -1,0 +1,1 @@
+5 GLU 15.63620104 0.3127240208
r12230 - /1.3/test_suite/shared_data/model_free/local_tm_10_S2_0.8_te_40/