Author: bugman
Date: Fri Feb 18 14:32:10 2011
New Revision: 12559
URL: http://svn.gna.org/viewcvs/relax?rev=12559&view=rev
Log:
Added a script for converting the PDC NOE data into Python lists.
Added:
1.3/test_suite/shared_data/pdc_files/convert_data_noe.py (with props)
Added: 1.3/test_suite/shared_data/pdc_files/convert_data_noe.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/pdc_files/convert_data_noe.py?rev=12559&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/pdc_files/convert_data_noe.py (added)
+++ 1.3/test_suite/shared_data/pdc_files/convert_data_noe.py Fri Feb 18
14:32:10 2011
@@ -1,0 +1,84 @@
+#! /usr/bin/env python
+
+# The PDC data.
+data = [
+['Gln', 2, 122.508, 8.898, 0.694, 0.00027],
+['Ile', 3, 114.800, 8.280, 0.706, 0.00030],
+['Phe', 4, 118.172, 8.565, 0.755, 0.00032],
+['Val', 5, 120.902, 9.256, 0.736, 0.00029],
+['Lys', 6, 127.647, 8.914, 0.726, 0.00029],
+['Thr', 7, 115.121, 8.703, 0.739, 0.00027],
+['Leu', 8, 120.902, 9.061, 0.690, 0.00032],
+['Thr', 9, 105.486, 7.596, 0.607, 0.00031],
+['Gly', 10, 108.858, 7.784, 0.582, 0.00019],
+['Lys', 11, 121.545, 7.230, 0.548, 0.00022],
+['Thr', 12, 120.260, 8.589, 0.660, 0.00022],
+['Ile', 13, 127.326, 9.508, 0.746, 0.00033],
+['Thr', 14, 121.223, 8.679, 0.759, 0.00025],
+['Leu', 15, 124.756, 8.695, 0.776, 0.00031],
+['Glu', 16, 122.131, 8.081, 0.763, 0.00019],
+['Val', 17, 117.209, 8.898, 0.716, 0.00028],
+['Glu', 18, 118.975, 8.630, 0.695, 0.00025],
+['Ser', 20, 103.077, 6.994, 0.720, 0.00026],
+['Asp', 21, 123.472, 8.003, 0.756, 0.00020],
+['Thr', 22, 108.697, 7.832, 0.704, 0.00029],
+['Ile', 23, 120.902, 8.483, 0.695, 0.00039],
+['Asn', 25, 121.063, 7.889, 0.737, 0.00035],
+['Val', 26, 122.026, 8.076, 0.667, 0.00016],
+['Lys', 27, 118.654, 8.516, 0.760, 0.00036],
+['Ala', 28, 123.151, 7.946, 0.752, 0.00034],
+['Lys', 29, 119.778, 7.824, 0.746, 0.00040],
+['Thr', 30, 120.902, 8.247, 0.734, 0.00030],
+['Gln', 31, 123.151, 8.516, 0.740, 0.00022],
+['Asp', 32, 119.457, 7.979, 0.736, 0.00028],
+['Lys', 33, 115.121, 7.393, 0.766, 0.00031],
+['Glu', 34, 113.997, 8.687, 0.731, 0.00026],
+['Gly', 35, 108.537, 8.459, 0.778, 0.00025],
+['Ile', 36, 119.939, 6.124, 0.791, 0.00026],
+['Asp', 39, 113.194, 8.483, 0.769, 0.00027],
+['Gln', 40, 116.566, 7.784, 0.758, 0.00029],
+['Gln', 41, 117.690, 7.434, 0.769, 0.00033],
+['Arg', 42, 122.669, 8.467, 0.755, 0.00034],
+['Leu', 43, 124.114, 8.776, 0.761, 0.00037],
+['Ile', 44, 122.026, 9.085, 0.750, 0.00038],
+['Phe', 45, 124.756, 8.809, 0.777, 0.00039],
+['Ala', 46, 132.465, 8.931, 0.749, 0.00055],
+['Gly', 47, 102.113, 8.052, 0.752, 0.00029],
+['Lys', 48, 121.705, 7.946, 0.709, 0.00030],
+['Gln', 49, 122.669, 8.589, 0.619, 0.00025],
+['Leu', 50, 125.399, 8.516, 0.727, 0.00041],
+['Glu', 51, 122.829, 8.337, 0.724, 0.00038],
+['Asp', 52, 119.939, 8.109, 0.779, 0.00033],
+['Arg', 54, 118.975, 7.426, 0.781, 0.00038],
+['Thr', 55, 108.537, 8.792, 0.762, 0.00034],
+['Leu', 56, 117.690, 8.109, 0.769, 0.00033],
+['Ser', 57, 113.194, 8.434, 0.787, 0.00028],
+['Asp', 58, 124.114, 7.897, 0.735, 0.00028],
+['Tyr', 59, 115.442, 7.222, 0.742, 0.00028],
+['Asn', 60, 115.603, 8.109, 0.768, 0.00024],
+['Ile', 61, 118.493, 7.206, 0.737, 0.00036],
+['Gln', 62, 124.596, 7.572, 0.605, 0.00029],
+['Lys', 63, 120.260, 8.434, 0.796, 0.00027],
+['Glu', 64, 114.318, 9.272, 0.717, 0.00034],
+['Ser', 65, 114.639, 7.629, 0.722, 0.00029],
+['Thr', 66, 117.048, 8.670, 0.695, 0.00024],
+['Leu', 67, 127.486, 9.378, 0.758, 0.00033],
+['His', 68, 119.136, 9.191, 0.729, 0.00040],
+['Leu', 69, 123.632, 8.255, 0.666, 0.00027],
+['Val', 70, 126.362, 9.134, 0.734, 0.00038],
+['Leu', 71, 122.829, 8.052, 0.727, 0.00027],
+['Arg', 72, 123.472, 8.557, 0.620, 0.00021],
+['Leu', 73, 124.114, 8.288, 0.340, 0.00017],
+['Arg', 74, 121.545, 8.378, 0.165, 0.00020],
+['Gly', 75, 110.624, 8.426, -0.432, 0.00028],
+['Gly', 76, 114.639, 7.889, -1.30, 0.00032]]
+
+
+noe = []
+noe_err = []
+for i in range(len(data)):
+ noe.append(data[i][5])
+ noe_err.append(data[i][5])
+
+print("\nnoe = %s" % noe)
+print("\nnoe_err = %s" % noe_err)
Propchange: 1.3/test_suite/shared_data/pdc_files/convert_data_noe.py
------------------------------------------------------------------------------
svn:executable = *
r12559 - /1.3/test_suite/shared_data/pdc_files/convert_data_noe.py