Author: bugman
Date: Wed Oct 5 21:24:44 2011
New Revision: 14800
URL: http://svn.gna.org/viewcvs/relax?rev=14800&view=rev
Log:
Added the script for triggering bug #18790.
This script comes from the bug report submitted by Vitaly Vostrikov <vvostri
att gmail dott com> at
https://gna.org/bugs/?18790.
Added:
1.3/test_suite/system_tests/scripts/model_free/bug_18790_negative_error.py
Added:
1.3/test_suite/system_tests/scripts/model_free/bug_18790_negative_error.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/scripts/model_free/bug_18790_negative_error.py?rev=14800&view=auto
==============================================================================
---
1.3/test_suite/system_tests/scripts/model_free/bug_18790_negative_error.py
(added)
+++
1.3/test_suite/system_tests/scripts/model_free/bug_18790_negative_error.py
Wed Oct 5 21:24:44 2011
@@ -1,0 +1,62 @@
+###############################################################################
+#
#
+# Copyright (C) 2003-2011 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
#
+#
#
+###############################################################################
+
+"""This script performs a model-free analysis for the single model 'm4'."""
+
+
+# Python module imports.
+from os import sep
+import sys
+
+# relax imports.
+from status import Status; status = Status()
+
+
+# Path of the files.
+path = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'model_free'+sep+'bug_18790_negative_error'
+
+# Create the data pipe.
+name = 'tm1'
+pipe.create(name, 'mf')
+
+# Load the sequence.
+sequence.read(file='data.r1.600', dir=path, mol_name_col=1, res_num_col=2,
res_name_col=3, spin_name_col=5)
+
+# Load the relaxation data.
+relax_data.read(ri_id='R1_600', ri_type='R1', frq=600.484*1e6,
file='data.r1.600', dir=path, mol_name_col=1, res_num_col=2, res_name_col=3,
spin_name_col=5, data_col=6, error_col=7)
+relax_data.read(ri_id='R2_600', ri_type='R2', frq=600.484*1e6,
file='data.r2.600', dir=path, mol_name_col=1, res_num_col=2, res_name_col=3,
spin_name_col=5, data_col=6, error_col=7)
+relax_data.read(ri_id='NOE_600', ri_type='NOE', frq=600.484*1e6,
file='data.noe.600', dir=path, mol_name_col=1, res_num_col=2, res_name_col=3,
spin_name_col=5, data_col=6, error_col=7)
+
+# Setup other values.
+value.set(1.02 * 1e-10, 'bond_length')
+value.set(-172 * 1e-6, 'csa')
+value.set('15N', 'heteronucleus')
+value.set('1H', 'proton')
+
+# Select the model-free model.
+model_free.select_model(model=name)
+
+# Grid search.
+grid_search(inc=11, verbosity=1)
+
+# Minimise.
+minimise('newton')
r14800 - /1.3/test_suite/system_tests/scripts/model_free/bug_18790_negative_error.py