Author: bugman
Date: Thu Jun 6 15:00:11 2013
New Revision: 19891
URL: http://svn.gna.org/viewcvs/relax?rev=19891&view=rev
Log:
Added some synthetic on-resonance R1rho data to the test suite.
This is in the form of Sparky peak list files containing two spin systems.
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/generate.py
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_1.list
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_2.list
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_3.list
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_4.list
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_5.list
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_6.list
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_7.list
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_8.list
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_9.list
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/generate.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/generate.py?rev=19891&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/generate.py
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/generate.py
Thu Jun 6 15:00:11 2013
@@ -1,0 +1,40 @@
+"""Script for simulating relaxation curves for an on resonance R1rho-type
experiment.
+
+To run the script, simply type:
+
+$ ../../../../relax generate.py
+"""
+
+# Python module imports.
+from math import exp
+
+# relax module imports.
+from lib.software.sparky import write_list
+
+
+# Setup for 2 spin systems.
+rx = [2.25, 24.0] # The relaxation rates.
+i0 = [100000.0, 20000.0] # Initial peak intensities.
+times = [0.005, 0.01, 0.02, 0.04, 0.06, 0.08, 0.1, 0.12, 0.15] # The
relaxation delay times in seconds.
+
+# Setup for the Sparky peak list.
+res_names = ['Trp', 'Trp']
+res_nums = [1, 1]
+atom1_names = ['N', 'NE1']
+atom2_names = ['HN', 'HE1']
+w1 = [122.454, 111.978]
+w2 = [8.397, 8.720]
+
+# The simulated intensities.
+intensities = []
+for i in range(len(times)):
+ intensities.append([])
+ for j in range(len(rx)):
+ intensities[i].append(i0[j] * exp(-rx[j]*times[i]))
+print("Peak intensities: %s" % intensities)
+
+# Loop over the relaxation times.
+for i in range(len(times)):
+ # Create a Sparky .list file.
+ write_list(file_prefix='ncyc_%s' % (i+1), dir=None, res_names=res_names,
res_nums=res_nums, atom1_names=atom1_names, atom2_names=atom2_names, w1=w1,
w2=w2, data_height=intensities[i])
+
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_1.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_1.list?rev=19891&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_1.list
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_1.list
Thu Jun 6 15:00:11 2013
@@ -1,0 +1,4 @@
+ Assignment w1 w2 Data Height
+
+ Trp1N-HN 122.454 8.397 98881
+ Trp1NE1-HE1 111.978 8.720 17738
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_2.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_2.list?rev=19891&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_2.list
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_2.list
Thu Jun 6 15:00:11 2013
@@ -1,0 +1,4 @@
+ Assignment w1 w2 Data Height
+
+ Trp1N-HN 122.454 8.397 97775
+ Trp1NE1-HE1 111.978 8.720 15732
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_3.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_3.list?rev=19891&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_3.list
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_3.list
Thu Jun 6 15:00:11 2013
@@ -1,0 +1,4 @@
+ Assignment w1 w2 Data Height
+
+ Trp1N-HN 122.454 8.397 95599
+ Trp1NE1-HE1 111.978 8.720 12375
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_4.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_4.list?rev=19891&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_4.list
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_4.list
Thu Jun 6 15:00:11 2013
@@ -1,0 +1,4 @@
+ Assignment w1 w2 Data Height
+
+ Trp1N-HN 122.454 8.397 91393
+ Trp1NE1-HE1 111.978 8.720 7657
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_5.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_5.list?rev=19891&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_5.list
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_5.list
Thu Jun 6 15:00:11 2013
@@ -1,0 +1,4 @@
+ Assignment w1 w2 Data Height
+
+ Trp1N-HN 122.454 8.397 87371
+ Trp1NE1-HE1 111.978 8.720 4738
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_6.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_6.list?rev=19891&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_6.list
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_6.list
Thu Jun 6 15:00:11 2013
@@ -1,0 +1,4 @@
+ Assignment w1 w2 Data Height
+
+ Trp1N-HN 122.454 8.397 83527
+ Trp1NE1-HE1 111.978 8.720 2932
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_7.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_7.list?rev=19891&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_7.list
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_7.list
Thu Jun 6 15:00:11 2013
@@ -1,0 +1,4 @@
+ Assignment w1 w2 Data Height
+
+ Trp1N-HN 122.454 8.397 79851
+ Trp1NE1-HE1 111.978 8.720 1814
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_8.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_8.list?rev=19891&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_8.list
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_8.list
Thu Jun 6 15:00:11 2013
@@ -1,0 +1,4 @@
+ Assignment w1 w2 Data Height
+
+ Trp1N-HN 122.454 8.397 76337
+ Trp1NE1-HE1 111.978 8.720 1122
Added:
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_9.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_9.list?rev=19891&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_9.list
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/ncyc_9.list
Thu Jun 6 15:00:11 2013
@@ -1,0 +1,4 @@
+ Assignment w1 w2 Data Height
+
+ Trp1N-HN 122.454 8.397 71355
+ Trp1NE1-HE1 111.978 8.720 546
r19891 - /branches/relax_disp/test_suite/shared_data/dispersion/r1rho_on_res/