Author: bugman
Date: Tue Jun 3 11:20:51 2014
New Revision: 23618
URL: http://svn.gna.org/viewcvs/relax?rev=23618&view=rev
Log:
The minimisation constraints are now turned on for all CaM test data
frame_order.py optimisation scripts.
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/frame_order.py
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.py
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order.py
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor_2_state/frame_order.py
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py?rev=23618&r1=23617&r2=23618&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor/frame_order.py
Tue Jun 3 11:20:51 2014
@@ -87,7 +87,7 @@
# Optimise.
#grid_search(inc=5)
-minimise('simplex', constraints=False)
+minimise('simplex')
# Store the result.
frame_order.pdb_model(ave_pos_file='ave_pos_fixed_piv.pdb.gz',
rep_file='frame_order_fixed_piv.pdb.gz', dist_file=None, force=True)
@@ -100,7 +100,7 @@
monte_carlo.setup(number=5)
monte_carlo.create_data()
monte_carlo.initial_values()
-minimise('simplex', constraints=False)
+minimise('simplex')
eliminate()
monte_carlo.error_analysis()
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/frame_order.py?rev=23618&r1=23617&r2=23618&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/frame_order.py
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_free_rotor2/frame_order.py
Tue Jun 3 11:20:51 2014
@@ -87,7 +87,7 @@
# Optimise.
#grid_search(inc=5)
-minimise('simplex', constraints=False)
+minimise('simplex')
# Store the result.
frame_order.pdb_model(ave_pos_file='ave_pos_fixed_piv.pdb.gz',
rep_file='frame_order_fixed_piv.pdb.gz', dist_file=None, force=True)
@@ -100,7 +100,7 @@
monte_carlo.setup(number=5)
monte_carlo.create_data()
monte_carlo.initial_values()
-minimise('simplex', constraints=False)
+minimise('simplex')
eliminate()
monte_carlo.error_analysis()
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py?rev=23618&r1=23617&r2=23618&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/iso_cone_torsionless/frame_order.py
Tue Jun 3 11:20:51 2014
@@ -88,7 +88,7 @@
# Optimise.
#grid_search(inc=5)
-minimise('simplex', constraints=False)
+minimise('simplex')
# Store the result.
frame_order.pdb_model(ave_pos_file='ave_pos_fixed_piv.pdb.gz',
rep_file='frame_order_fixed_piv.pdb.gz', dist_file=None, force=True)
@@ -101,7 +101,7 @@
monte_carlo.setup(number=5)
monte_carlo.create_data()
monte_carlo.initial_values()
-minimise('simplex', constraints=False)
+minimise('simplex')
eliminate()
monte_carlo.error_analysis()
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.py?rev=23618&r1=23617&r2=23618&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.py
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse2/frame_order.py
Tue Jun 3 11:20:51 2014
@@ -91,7 +91,7 @@
# Optimise.
#grid_search(inc=5)
-minimise('simplex', constraints=False)
+minimise('simplex')
# Store the result.
frame_order.pdb_model(ave_pos_file='ave_pos_fixed_piv.pdb.gz',
rep_file='frame_order_fixed_piv.pdb.gz', dist_file=None, force=True)
@@ -104,7 +104,7 @@
monte_carlo.setup(number=5)
monte_carlo.create_data()
monte_carlo.initial_values()
-minimise('simplex', constraints=False)
+minimise('simplex')
eliminate()
monte_carlo.error_analysis()
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py?rev=23618&r1=23617&r2=23618&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_free_rotor/frame_order.py
Tue Jun 3 11:20:51 2014
@@ -90,7 +90,7 @@
# Optimise.
#grid_search(inc=5)
-minimise('simplex', constraints=False)
+minimise('simplex')
# Store the result.
frame_order.pdb_model(ave_pos_file='ave_pos_fixed_piv.pdb.gz',
rep_file='frame_order_fixed_piv.pdb.gz', dist_file=None, force=True)
@@ -103,7 +103,7 @@
monte_carlo.setup(number=5)
monte_carlo.create_data()
monte_carlo.initial_values()
-minimise('simplex', constraints=False)
+minimise('simplex')
eliminate()
monte_carlo.error_analysis()
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order.py?rev=23618&r1=23617&r2=23618&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order.py
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/pseudo_ellipse_torsionless/frame_order.py
Tue Jun 3 11:20:51 2014
@@ -90,7 +90,7 @@
# Optimise.
#grid_search(inc=5)
-minimise('simplex', constraints=False)
+minimise('simplex')
# Store the result.
frame_order.pdb_model(ave_pos_file='ave_pos_fixed_piv.pdb.gz',
rep_file='frame_order_fixed_piv.pdb.gz', dist_file=None, force=True)
@@ -103,7 +103,7 @@
monte_carlo.setup(number=5)
monte_carlo.create_data()
monte_carlo.initial_values()
-minimise('simplex', constraints=False)
+minimise('simplex')
eliminate()
monte_carlo.error_analysis()
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py?rev=23618&r1=23617&r2=23618&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor2/frame_order.py
Tue Jun 3 11:20:51 2014
@@ -140,14 +140,14 @@
# Optimise.
#grid_search(inc=5)
-minimise('simplex', constraints=True)
+minimise('simplex'
# Store the result.
frame_order.pdb_model(ave_pos_file='ave_pos_fixed_piv.pdb.gz',
rep_file='frame_order_fixed_piv.pdb.gz', dist_file=None, force=True)
# Optimise the pivot and model.
frame_order.pivot(pivot, fix=False)
-minimise('simplex', constraints=True)
+minimise('simplex'
# The distance from the optimised pivot and the rotation axis.
opt_piv = array([cdp.pivot_x, cdp.pivot_y, cdp.pivot_z])
@@ -164,7 +164,7 @@
monte_carlo.setup(number=5)
monte_carlo.create_data()
monte_carlo.initial_values()
-minimise('simplex', constraints=False)
+minimise('simplex')
eliminate()
monte_carlo.error_analysis()
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor_2_state/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor_2_state/frame_order.py?rev=23618&r1=23617&r2=23618&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor_2_state/frame_order.py
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam/rotor_2_state/frame_order.py
Tue Jun 3 11:20:51 2014
@@ -88,20 +88,20 @@
# Optimise.
grid_search(inc=3)
-minimise('simplex', constraints=False)
+minimise('simplex')
# Store the result.
frame_order.pdb_model(ave_pos_file='ave_pos_fixed_piv.pdb.gz',
rep_file='frame_order_fixed_piv.pdb.gz', dist_file=None, force=True)
# Optimise the pivot and model.
frame_order.pivot(pivot, fix=False)
-minimise('simplex', constraints=False)
+minimise('simplex')
# Test Monte Carlo simulations.
monte_carlo.setup(number=5)
monte_carlo.create_data()
monte_carlo.initial_values()
-minimise('simplex', constraints=False)
+minimise('simplex')
eliminate()
monte_carlo.error_analysis()
r23618 - in /branches/frame_order_cleanup/test_suite/shared_data/frame_order/cam: iso_cone_free_rotor/ iso_cone_free_rotor2/...