Author: bugman
Date: Wed Jan 25 15:18:17 2012
New Revision: 15253
URL: http://svn.gna.org/viewcvs/relax?rev=15253&view=rev
Log:
Fixes for the Frame_order.test_cam_free_rotor system test.
Modified:
branches/frame_order_testing/test_suite/system_tests/frame_order.py
branches/frame_order_testing/test_suite/system_tests/scripts/frame_order/cam/free_rotor.py
Modified: branches/frame_order_testing/test_suite/system_tests/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/system_tests/frame_order.py?rev=15253&r1=15252&r2=15253&view=diff
==============================================================================
--- branches/frame_order_testing/test_suite/system_tests/frame_order.py
(original)
+++ branches/frame_order_testing/test_suite/system_tests/frame_order.py Wed
Jan 25 15:18:17 2012
@@ -112,15 +112,22 @@
# Minimisation info.
- string = string + "\n%-15s %30.17g\n" % ('ave_pos_alpha:',
cdp.ave_pos_alpha)
+ string = string + "\n"
+ if hasattr(cdp, 'ave_pos_alpha'):
+ string = string + "%-15s %30.17g\n" % ('ave_pos_alpha:',
cdp.ave_pos_alpha)
string = string + "%-15s %30.17g\n" % ('ave_pos_beta:',
cdp.ave_pos_beta)
string = string + "%-15s %30.17g\n" % ('ave_pos_gamma:',
cdp.ave_pos_gamma)
string = string + "%-15s %30.17g\n" % ('chi2:', cdp.chi2)
- string = string + "%-15s %30i\n" % ('iter:', cdp.iter)
- string = string + "%-15s %30i\n" % ('f_count:', cdp.f_count)
- string = string + "%-15s %30i\n" % ('g_count:', cdp.g_count)
- string = string + "%-15s %30i\n" % ('h_count:', cdp.h_count)
- string = string + "%-15s %30s\n" % ('warning:', cdp.warning)
+ if hasattr(cdp, 'iter'):
+ string = string + "%-15s %30i\n" % ('iter:', cdp.iter)
+ if hasattr(cdp, 'f_count'):
+ string = string + "%-15s %30i\n" % ('f_count:', cdp.f_count)
+ if hasattr(cdp, 'g_count'):
+ string = string + "%-15s %30i\n" % ('g_count:', cdp.g_count)
+ if hasattr(cdp, 'h_count'):
+ string = string + "%-15s %30i\n" % ('h_count:', cdp.h_count)
+ if hasattr(cdp, 'warning'):
+ string = string + "%-15s %30s\n" % ('warning:', cdp.warning)
# Return the string.
return string
@@ -164,36 +171,22 @@
def test_cam_free_rotor(self):
"""Test the free rotor frame order model of CaM."""
+ # Setup.
+ ds.flag_rdc = True
+ ds.flag_pcs = True
+ ds.flag_opt = False
+
# Execute the script.
self.interpreter.run(script_file=status.install_path +
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'frame_order'+sep+'cam'+sep+'free_rotor.py')
- # Check the average structure CoM matches that of the original
position (the average structure is not defined along the rotation axis).
- for i in range(3):
- self.assertAlmostEqual(ds['ave pos'].CoM[i], ds['orig
pos'].CoM[i], 0)
-
- # The rotation axis.
+ # Switch back to the original pipe.
self.interpreter.pipe.switch('frame order')
- spherical_vect = zeros(3, float64)
- spherical_vect[0] = 1.0
- spherical_vect[1] = cdp.axis_theta
- spherical_vect[2] = cdp.axis_phi
- cart_vect = zeros(3, float64)
- spherical_to_cartesian(spherical_vect, cart_vect)
-
- # The original rotation axis.
- pivot = array([ 37.254, 0.5, 16.7465])
- com = array([ 26.83678091, -12.37906417, 28.34154128])
- axis = pivot - com
- axis = axis / norm(axis)
-
- # The dot product.
- angle = acos(dot(cart_vect, axis))
-
- # Check the angle.
- if angle > 3 and angle < 4:
- self.assertAlmostEqual(angle, pi, 1)
- else:
- self.assertAlmostEqual(angle, 0.0, 1)
+
+ # Get the debugging message.
+ self.mesg = self.mesg_opt_debug()
+
+ # Check the chi2 value.
+ self.assertAlmostEqual(cdp.chi2, 13.8, 1, msg=self.mesg)
def fixme_test_cam_free_rotor2(self):
Modified:
branches/frame_order_testing/test_suite/system_tests/scripts/frame_order/cam/free_rotor.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/system_tests/scripts/frame_order/cam/free_rotor.py?rev=15253&r1=15252&r2=15253&view=diff
==============================================================================
---
branches/frame_order_testing/test_suite/system_tests/scripts/frame_order/cam/free_rotor.py
(original)
+++
branches/frame_order_testing/test_suite/system_tests/scripts/frame_order/cam/free_rotor.py
Wed Jan 25 15:18:17 2012
@@ -5,6 +5,7 @@
from os import sep
# relax module imports.
+from data import Relax_data_store; ds = Relax_data_store()
from generic_fns.structure.mass import centre_of_mass
from maths_fns.rotation_matrix import euler_to_R_zyz
from status import Status; status = Status()
@@ -62,10 +63,12 @@
ln = ['dy', 'tb', 'tm', 'er']
for i in range(len(ln)):
# Load the RDCs.
- rdc.read(align_id=ln[i], file='rdc_%s.txt'%ln[i], dir=DATA_PATH,
res_num_col=2, spin_name_col=5, data_col=6, error_col=7)
+ if ds.flag_rdc:
+ rdc.read(align_id=ln[i], file='rdc_%s.txt'%ln[i],
dir=DATA_PATH, res_num_col=2, spin_name_col=5, data_col=6, error_col=7)
# The PCS.
- pcs.read(align_id=ln[i], file='pcs_%s.txt'%ln[i], dir=DATA_PATH,
res_num_col=2, spin_name_col=5, data_col=6, error_col=7)
+ if ds.flag_pcs:
+ pcs.read(align_id=ln[i], file='pcs_%s.txt'%ln[i],
dir=DATA_PATH, res_num_col=2, spin_name_col=5, data_col=6, error_col=7)
# The temperature and field strength.
temperature(id=ln[i], temp=303)
@@ -82,7 +85,7 @@
full = ['Dy N-dom', 'Tb N-dom', 'Tm N-dom', 'Er N-dom']
red = ['Dy C-dom', 'Tb C-dom', 'Tm C-dom', 'Er C-dom']
for i in range(len(full)):
- # Initalise the reduced tensor.
+ # Initialise the reduced tensor.
align_tensor.init(tensor=red[i], params=(0,0,0,0,0))
# Set the domain info.
@@ -114,16 +117,17 @@
print("\nchi2: %s" % cdp.chi2)
# Optimise.
- #grid_search(inc=11)
- #minimise('simplex', constraints=False)
+ if ds.flag_opt:
+ grid_search(inc=11)
+ minimise('simplex', constraints=False)
- ## Test Monte Carlo simulations.
- #monte_carlo.setup(number=3)
- #monte_carlo.create_data()
- #monte_carlo.initial_values()
- #minimise('simplex', constraints=False)
- #eliminate()
- #monte_carlo.error_analysis()
+ # Test Monte Carlo simulations.
+ monte_carlo.setup(number=3)
+ monte_carlo.create_data()
+ monte_carlo.initial_values()
+ minimise('simplex', constraints=False)
+ eliminate()
+ monte_carlo.error_analysis()
# Write the results.
results.write('devnull', dir=None, force=True)
r15253 - in /branches/frame_order_testing/test_suite/system_tests: frame_order.py scripts/frame_order/cam/free_rotor.py