Author: bugman
Date: Thu Apr 4 15:43:23 2013
New Revision: 19359
URL: http://svn.gna.org/viewcvs/relax?rev=19359&view=rev
Log:
Added some synthetic data to test the 'exp_fit' relaxation dispersion model
fitting.
These are just basic synthetic exponential curves. R2eff and I0 should be
very easy to find.
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/generate_data.py
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.01.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.02.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.04.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.06.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.08.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.10.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.12.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.01.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.02.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.04.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.06.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.08.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.10.list
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.12.list
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/generate_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/generate_data.py?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/generate_data.py
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/generate_data.py
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,49 @@
+# Script for generating Sparky peak lists for a simple exponential model set.
+
+# Python module imports.
+from math import exp
+
+# relax module imports.
+from lib.software.sparky import write_list
+
+
+# The data (res name, res num, R2eff, R2eff, I0, I0).
+res_data = [
+ ['Asp', 1, 15, 10, 20000, 25000],
+ ['Gly', 2, 12, 11, 50000, 51000],
+ ['Lys', 3, 17, 9, 100000, 96000]
+]
+
+# Create some data structures for the sparky function.
+res_names = []
+res_nums = []
+atom1_names = []
+atom2_names = []
+w1 = []
+w2 = []
+for i in range(len(res_data)):
+ res_names.append(res_data[i][0])
+ res_nums.append(res_data[i][1])
+ atom1_names.append('N')
+ atom2_names.append('H')
+ w1.append(0.0)
+ w2.append(0.0)
+
+# The relaxation times to use (seconds).
+times = [0.01, 0.02, 0.04, 0.06, 0.08, 0.10, 0.12]
+for time in times:
+ # The file names.
+ file1 = 'nu_1kHz_relaxT_%.2f' % time
+ file2 = 'nu_2kHz_relaxT_%.2f' % time
+
+ # Calculate the peak intensities.
+ heights1 = []
+ heights2 = []
+ for i in range(len(res_data)):
+ # Append the intensities.
+ heights1.append(res_data[i][4] * exp(-res_data[i][2] * time))
+ heights2.append(res_data[i][5] * exp(-res_data[i][3] * time))
+
+ # Write out the file.
+ write_list(file_prefix=file1, res_names=res_names, res_nums=res_nums,
atom1_names=atom1_names, atom2_names=atom2_names, w1=w1, w2=w2,
data_height=heights1)
+ write_list(file_prefix=file2, res_names=res_names, res_nums=res_nums,
atom1_names=atom1_names, atom2_names=atom2_names, w1=w1, w2=w2,
data_height=heights2)
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.01.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.01.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.01.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.01.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 17214
+ Gly2N-H 0.000 0.000 44346
+ Lys3N-H 0.000 0.000 84366
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.02.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.02.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.02.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.02.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 14816
+ Gly2N-H 0.000 0.000 39331
+ Lys3N-H 0.000 0.000 71177
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.04.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.04.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.04.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.04.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 10976
+ Gly2N-H 0.000 0.000 30939
+ Lys3N-H 0.000 0.000 50661
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.06.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.06.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.06.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.06.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 8131
+ Gly2N-H 0.000 0.000 24337
+ Lys3N-H 0.000 0.000 36059
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.08.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.08.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.08.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.08.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 6023
+ Gly2N-H 0.000 0.000 19144
+ Lys3N-H 0.000 0.000 25666
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.10.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.10.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.10.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.10.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 4462
+ Gly2N-H 0.000 0.000 15059
+ Lys3N-H 0.000 0.000 18268
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.12.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.12.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.12.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_1kHz_relaxT_0.12.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 3305
+ Gly2N-H 0.000 0.000 11846
+ Lys3N-H 0.000 0.000 13002
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.01.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.01.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.01.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.01.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 22620
+ Gly2N-H 0.000 0.000 45687
+ Lys3N-H 0.000 0.000 87737
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.02.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.02.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.02.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.02.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 20468
+ Gly2N-H 0.000 0.000 40928
+ Lys3N-H 0.000 0.000 80185
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.04.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.04.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.04.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.04.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 16758
+ Gly2N-H 0.000 0.000 32845
+ Lys3N-H 0.000 0.000 66976
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.06.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.06.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.06.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.06.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 13720
+ Gly2N-H 0.000 0.000 26359
+ Lys3N-H 0.000 0.000 55943
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.08.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.08.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.08.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.08.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 11233
+ Gly2N-H 0.000 0.000 21153
+ Lys3N-H 0.000 0.000 46728
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.10.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.10.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.10.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.10.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 9196
+ Gly2N-H 0.000 0.000 16976
+ Lys3N-H 0.000 0.000 39030
Added:
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.12.list
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.12.list?rev=19359&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.12.list
(added)
+++
branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/nu_2kHz_relaxT_0.12.list
Thu Apr 4 15:43:23 2013
@@ -1,0 +1,5 @@
+ Assignment w1 w2 Data Height
+
+ Asp1N-H 0.000 0.000 7529
+ Gly2N-H 0.000 0.000 13623
+ Lys3N-H 0.000 0.000 32601
r19359 - /branches/relax_disp/test_suite/shared_data/curve_fitting_disp/exp_fit_data/