Author: bugman
Date: Tue Jul 3 18:21:12 2012
New Revision: 17160
URL: http://svn.gna.org/viewcvs/relax?rev=17160&view=rev
Log:
Converted the Mf.test_mf_auto_analysis() GUI test to the interatomic data
design.
Modified:
branches/interatomic/test_suite/gui_tests/model_free.py
Modified: branches/interatomic/test_suite/gui_tests/model_free.py
URL:
http://svn.gna.org/viewcvs/relax/branches/interatomic/test_suite/gui_tests/model_free.py?rev=17160&r1=17159&r2=17160&view=diff
==============================================================================
--- branches/interatomic/test_suite/gui_tests/model_free.py (original)
+++ branches/interatomic/test_suite/gui_tests/model_free.py Tue Jul 3
18:21:12 2012
@@ -27,6 +27,7 @@
# relax module imports.
from data import Relax_data_store; ds = Relax_data_store()
+from generic_fns.interatomic import interatomic_loop
from generic_fns.mol_res_spin import spin_loop
from generic_fns.pipes import cdp_name
from status import Status; status = Status()
@@ -77,13 +78,21 @@
# Launch the spin viewer window.
self.app.gui.show_tree()
- # Run through the spin loading wizard.
+ # Spin loading wizard: Initialisation.
self.app.gui.spin_viewer.load_spins_wizard()
+
+ # Spin loading wizard: The PDB file.
+ page = self.app.gui.spin_viewer.wizard.get_page(0)
+ page.selection = 'new pdb'
self.app.gui.spin_viewer.wizard._go_next()
- page = self.app.gui.spin_viewer.wizard.get_page(1)
- page.SetValue('file', data_path+'noe.500.out')
+ page =
self.app.gui.spin_viewer.wizard.get_page(self.app.gui.spin_viewer.wizard._current_page)
+ page.uf_args['file'].SetValue(str_to_gui(status.install_path + sep +
'test_suite' + sep + 'shared_data' + sep + 'model_free' + sep + 'sphere' +
sep + 'sphere.pdb'))
self.app.gui.spin_viewer.wizard._go_next()
+ interpreter.flush() # Required because of the asynchronous uf
call.
+
+ # Spin loading wizard: The spin loading.
self.app.gui.spin_viewer.wizard._go_next()
+ interpreter.flush() # Required because of the asynchronous uf
call.
# Close the spin viewer window.
self.app.gui.spin_viewer.handler_close()
@@ -103,31 +112,28 @@
for i in range(len(data)):
self._execute_uf(uf_name='relax_data.read',
file=data_path+data[i][0], ri_id=data[i][1], ri_type=data[i][2],
frq=data[i][3], mol_name_col=1, res_num_col=2, res_name_col=3,
spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
- # Set the values, using the methods behind the buttons to set up the
user functions with default values, and then manually executing the user
function.
+ # Dipole-dipole interaction wizard: Initialisation.
+ analysis.setup_dipole_pair()
+
+ # Dipole-dipole interaction wizard: The dipole_pair.define,
dipole_pair.set_dist, and dipole_pair.unit_vectors user functions.
+ analysis.dipole_wizard._go_next()
+ interpreter.flush() # Required because of the asynchronous uf
call.
+ analysis.dipole_wizard._go_next()
+ interpreter.flush() # Required because of the asynchronous uf
call.
+ analysis.dipole_wizard._go_next()
+ interpreter.flush() # Required because of the asynchronous uf
call.
+
+ # Set up the CSA interaction.
analysis.value_set_csa()
uf_store['value.set'].wizard._ok()
interpreter.flush() # Required because of the asynchronous uf
call.
- analysis.value_set_r()
- uf_store['value.set'].wizard._ok()
- interpreter.flush() # Required because of the asynchronous uf
call.
- analysis.value_set_heteronuc_type()
- uf_store['value.set'].wizard._ok()
- interpreter.flush() # Required because of the asynchronous uf
call.
- analysis.value_set_proton_type()
- uf_store['value.set'].wizard._ok()
- interpreter.flush() # Required because of the asynchronous uf
call.
-
- # The unit vector loading wizard.
- analysis.load_unit_vectors()
-
- # The PDB file.
- page = analysis.vect_wizard.get_page(0)
- page.uf_args['file'].SetValue(str_to_gui(status.install_path + sep +
'test_suite' + sep + 'shared_data' + sep + 'model_free' + sep + 'sphere' +
sep + 'sphere.pdb'))
- analysis.vect_wizard._go_next()
- interpreter.flush() # Required because of the asynchronous uf
call.
-
- # The unit vectors.
- analysis.vect_wizard._go_next()
+
+ # Set up the nuclear isotopes.
+ analysis.spin_isotope_heteronuc()
+ uf_store['spin.isotope'].wizard._ok()
+ interpreter.flush() # Required because of the asynchronous uf
call.
+ analysis.spin_isotope_proton()
+ uf_store['spin.isotope'].wizard._ok()
interpreter.flush() # Required because of the asynchronous uf
call.
# Select only the tm0 and tm1 local tm models.
@@ -197,11 +203,12 @@
self.assertAlmostEqual(cdp.chi2, 4e-19)
# The spin ID info.
- mol_names = ["sphere_mol1"] * 9
- res_names = ["GLY"] * 9
- res_nums = range(1, 10)
- spin_names = ["N"] * 9
- spin_nums = numpy.array(range(9)) * 2 + 1
+ mol_names = ["sphere_mol1"] * 9*2
+ res_names = ["GLY"] * 9*2
+ res_nums = [val for pair in zip(range(1, 10), range(1, 10)) for val
in pair]
+ spin_names = ["N", "H"] * 9
+ spin_nums = numpy.array(range(9*2)) * 2 + 1
+ spin_nums = range(1, 20)
# Check the spin data.
i = 0
@@ -213,37 +220,47 @@
self.assertEqual(spin.name, spin_names[i])
self.assertEqual(spin.num, spin_nums[i])
- # The data.
- self.assertEqual(spin.select, True)
- self.assertEqual(spin.fixed, False)
- self.assertEqual(spin.proton_type, '1H')
- self.assertEqual(spin.heteronuc_type, '15N')
- self.assertEqual(spin.attached_proton, None)
- self.assertAlmostEqual(spin.r, 1.02 * 1e-10)
- self.assertAlmostEqual(spin.csa, -172e-6)
-
- # The model-free data.
- self.assertEqual(spin.model, 'm2')
- self.assertEqual(spin.equation, 'mf_orig')
- self.assertEqual(len(spin.params), 2)
- self.assertEqual(spin.params[0], 's2')
- self.assertEqual(spin.params[1], 'te')
- self.assertAlmostEqual(spin.s2, 0.8)
- self.assertEqual(spin.s2f, None)
- self.assertEqual(spin.s2s, None)
- self.assertEqual(spin.local_tm, None)
- self.assertAlmostEqual(spin.te, 20e-12)
- self.assertEqual(spin.tf, None)
- self.assertEqual(spin.ts, None)
- self.assertEqual(spin.rex, None)
-
- # The spin minimisation info.
- self.assertEqual(spin.chi2, None)
- self.assertEqual(spin.iter, None)
- self.assertEqual(spin.f_count, None)
- self.assertEqual(spin.g_count, None)
- self.assertEqual(spin.h_count, None)
- self.assertEqual(spin.warning, None)
+ # The 1H spin checks.
+ if i%2:
+ # The data.
+ self.assertEqual(spin.select, False)
+ self.assertEqual(spin.isotope, '1H')
+
+ # The 15N spin checks.
+ else:
+ # The data.
+ self.assertEqual(spin.select, True)
+ self.assertEqual(spin.fixed, False)
+ self.assertEqual(spin.isotope, '15N')
+ self.assertAlmostEqual(spin.csa, -172e-6)
+
+ # The model-free data.
+ self.assertEqual(spin.model, 'm2')
+ self.assertEqual(spin.equation, 'mf_orig')
+ self.assertEqual(len(spin.params), 2)
+ self.assertEqual(spin.params[0], 's2')
+ self.assertEqual(spin.params[1], 'te')
+ self.assertAlmostEqual(spin.s2, 0.8)
+ self.assertEqual(spin.s2f, None)
+ self.assertEqual(spin.s2s, None)
+ self.assertEqual(spin.local_tm, None)
+ self.assertAlmostEqual(spin.te, 20e-12)
+ self.assertEqual(spin.tf, None)
+ self.assertEqual(spin.ts, None)
+ self.assertEqual(spin.rex, None)
+
+ # The spin minimisation info.
+ self.assertEqual(spin.chi2, None)
+ self.assertEqual(spin.iter, None)
+ self.assertEqual(spin.f_count, None)
+ self.assertEqual(spin.g_count, None)
+ self.assertEqual(spin.h_count, None)
+ self.assertEqual(spin.warning, None)
# Increment the index.
i += 1
+
+ # Check the interatomic data.
+ i = 0
+ for interatom in interatomic_loop():
+ self.assertAlmostEqual(interatom.r, 1.02 * 1e-10)
r17160 - /branches/interatomic/test_suite/gui_tests/model_free.py