Author: bugman
Date: Tue Feb 22 14:59:13 2011
New Revision: 12607
URL: http://svn.gna.org/viewcvs/relax?rev=12607&view=rev
Log:
Renamed the convert_data Bruker PDC conversion script to indicate it is for
the R1.
Added:
1.3/test_suite/shared_data/pdc_files/convert_data_r1.py
- copied unchanged from r12605,
1.3/test_suite/shared_data/pdc_files/convert_data.py
Removed:
1.3/test_suite/shared_data/pdc_files/convert_data.py
Removed: 1.3/test_suite/shared_data/pdc_files/convert_data.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/pdc_files/convert_data.py?rev=12606&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/pdc_files/convert_data.py (original)
+++ 1.3/test_suite/shared_data/pdc_files/convert_data.py (removed)
@@ -1,86 +1,0 @@
-#! /usr/bin/env python
-
-# The data - PDC T2, PDC T2 err, PDC scale factor, relax R2, relax R2 err
(MC sim).
-data = [
-['Gln', 2, 0.4560, 0.012326 , 2.22814 , 2.19316068443,
0.0264822775112],
-['Ile', 3, 0.4289, 0.0089800 , 2.22814 , 2.33150942395,
0.0218282475286],
-['Phe', 4, 0.4259, 0.015866 , 2.22814 , 2.34809773828,
0.0393993956573],
-['Val', 5, 0.4446, 0.0084807 , 2.22814 , 2.24905317514,
0.0190416227806],
-['Lys', 6, 0.4386, 0.0032737 , 2.22814 , 2.27991249993,
0.0073387122964],
-['Thr', 7, 0.4505, 0.012887 , 2.22814 , 2.21988325334,
0.0289980021014],
-['Leu', 8, 0.4464, 0.017357 , 2.22814, 2.23992585719,
0.0394637142884],
-['Thr', 9, 0.5081, 0.016893 , 2.22814, 1.96827404586,
0.0285585555608],
-['Gly', 10, 0.4789, 0.0045383 , 2.22814, 2.08825352037,
0.00856203608884],
-['Lys', 11, 0.5006, 0.0087386 , 2.22814, 1.99766965295,
0.0154821098023],
-['Thr', 12, 0.4621, 0.028354 , 2.22814, 2.16418266589,
0.0589894950385],
-['Ile', 13, 0.4400, 0.014724 , 2.22814 , 2.27249997894,
0.0323797055027],
-['Thr', 14, 0.4547, 0.011743 , 2.22814 , 2.19913359459,
0.0261282530191],
-['Leu', 15, 0.4387, 0.033559 , 2.22814 , 2.27947735732,
0.0804008170395],
-['Glu', 16, 0.4792, 0.038163 , 2.22814, 2.08663871613,
0.0742976416989],
-['Val', 17, 0.4377, 0.013371 , 2.22814 , 2.28454679926,
0.0319478148557],
-['Glu', 18, 0.4744, 0.025534 , 2.22814 , 2.10794161516,
0.0491390514111],
-['Ser', 20, 0.4458, 0.0075985 , 2.22814 , 2.2432376545,
0.0174075720472],
-['Asp', 21, 0.4257, 0.0036873 , 2.22814 , 2.34905882789,
0.00896916086091],
-['Thr', 22, 0.4396, 0.012438 , 2.22814 , 2.27492782819,
0.0283784241729],
-['Ile', 23, 0.4054, 0.018904 , 2.22814, 2.46692508258,
0.0512139594604],
-['Asn', 25, 0.4174, 0.010689 , 2.22814 , 2.39550908267,
0.028141856637],
-['Val', 26, 0.4688, 0.035345 , 2.22814, 2.13297271051,
0.0738836932379],
-['Lys', 27, 0.4233, 0.013666 , 2.22814 , 2.36245343286,
0.034473000886],
-['Ala', 28, 0.4193, 0.014360 , 2.22814 , 2.38481618154,
0.0369276054641],
-['Lys', 29, 0.4298, 0.011476 , 2.22814 , 2.32688199592,
0.0267154381038],
-['Thr', 30, 0.4132, 0.026029 , 2.22814, 2.42020223098,
0.0641345037416],
-['Gln', 31, 0.4216, 0.023199 , 2.22814 , 2.37198006924,
0.0607157552927],
-['Asp', 32, 0.4268, 0.011464 , 2.22814 , 2.343030317,
0.0287089229986],
-['Lys', 33, 0.4560, 0.014005 , 2.22814 , 2.19288519999,
0.0322404521468],
-['Glu', 34, 0.4468, 0.0067758 , 2.22814 , 2.23809730593,
0.016155226898],
-['Gly', 35, 0.4452, 0.0072146 , 2.22814 , 2.24610605696,
0.0166231784999],
-['Ile', 36, 0.5023, 0.011122 , 2.22814 , 1.99097003714,
0.018556395961],
-['Asp', 39, 0.4360, 0.0041799 , 2.22814 , 2.29368308937,
0.0107946336402],
-['Gln', 40, 0.4435, 0.0097303 , 2.22814 , 2.25465715695,
0.0219579437623],
-['Gln', 41, 0.4496, 0.010974 , 2.22814 , 2.22439489827,
0.0246838738103],
-['Arg', 42, 0.4386, 0.060259 , 2.22814, 2.27979894813,
0.14609662846],
-['Leu', 43, 0.4603, 0.027054 , 2.22814 , 2.17239195077,
0.0562093749792],
-['Ile', 44, 0.4387, 0.012389 , 2.22814 , 2.27944810393,
0.0274015962376],
-['Phe', 45, 0.4413, 0.014084 , 2.22814 , 2.26621382042,
0.0325598012054],
-['Ala', 46, 0.4601, 0.017401 , 2.22814, 2.17327103743,
0.0366263114163],
-['Gly', 47, 0.4563, 0.0095167 , 2.22814, 2.19159971705,
0.0200974396044],
-['Lys', 48, 0.4543, 0.034380 , 2.22814, 2.20125816954,
0.0769594227925],
-['Gln', 49, 0.4730, 0.0099851 , 2.22814 , 2.11409184343,
0.0211565921351],
-['Leu', 50, 0.4455, 0.020395 , 2.22814 , 2.24441747047,
0.0466054926297],
-['Glu', 51, 0.4687, 0.018214 , 2.22814 , 2.13351495913,
0.0369010861993],
-['Asp', 52, 0.4888, 0.017327 , 2.22814 , 2.04583349976,
0.0309251585403],
-['Arg', 54, 0.4561, 0.0059463 , 2.22814 , 2.19228267695,
0.0125176652031],
-['Thr', 55, 0.4396, 0.013766 , 2.22814 , 2.27502074947,
0.0319568936121],
-['Leu', 56, 0.4221, 0.0064286 , 2.22814 , 2.36913113746,
0.0158844775147],
-['Ser', 57, 0.4351, 0.0057569 , 2.22814 , 2.29814478201,
0.0142640516301],
-['Asp', 58, 0.4207, 0.010105 , 2.22814 , 2.37720483191,
0.0272911357828],
-['Tyr', 59, 0.4493, 0.0055646 , 2.22814 , 2.22553611629,
0.0125933167265],
-['Asn', 60, 0.4377, 0.0058785 , 2.22814 , 2.28459962433,
0.013370924242],
-['Ile', 61, 0.4270, 0.010546 , 2.22814 , 2.34213728573,
0.0264153868176],
-['Gln', 62, 0.5067, 0.012662 , 2.22814 , 1.97367886288,
0.0217945020797],
-['Lys', 63, 0.4619, 0.0094808 , 2.22814 , 2.16500024708,
0.0195312534223],
-['Glu', 64, 0.4312, 0.0095453 , 2.22814 , 2.31913930394,
0.0223294049604],
-['Ser', 65, 0.4568, 0.0043694 , 2.22814 , 2.18918681844,
0.00908363177241],
-['Thr', 66, 0.4584, 0.0054046 , 2.22814 , 2.18167008464,
0.0112902195625],
-['Leu', 67, 0.4410, 0.018436 , 2.22814, 2.26772345178,
0.0444564014823],
-['His', 68, 0.4451, 0.0043067 , 2.22814 , 2.24680733455,
0.00926065649886],
-['Leu', 69, 0.4447, 0.015813 , 2.22814 , 2.24851949133,
0.0379125750722],
-['Val', 70, 0.4319, 0.011793 , 2.22814 , 2.31543911345,
0.0279226422469],
-['Leu', 71, 0.4596, 0.0046414 , 2.22814 , 2.1756894166,
0.00987045835498],
-['Arg', 72, 0.4622, 0.012209 , 2.22814 , 2.16361975928,
0.0253849160526],
-['Leu', 73, 0.5386, 0.016241 , 2.22814, 1.85657597782,
0.0255460422485],
-['Arg', 74, 0.6202, 0.020482 , 2.22814, 1.6122677679,
0.0231001217925],
-['Gly', 75, 0.8603, 0.038094 , 2.22814, 1.16243924266,
0.023448186193],
-['Gly', 76, 1.311, 0.011609 , 2.22814, 0.763064480891,
0.0030557315479]]
-
-r1 = []
-r1_err = []
-print("%-4s %-3s %-15s %-15s %-15s %-15s" % ('Name', 'Num', 'r1', 'err',
'r1_relax_ratio', 'err_relax_ratio'))
-for i in range(len(data)):
- r1.append(1.0/data[i][2])
- r1_err.append((data[i][3] / data[i][4]) / data[i][2]**2)
-
- print("%-4s %-3s %15.10f %15.10f %15.10f %15.10f" % (data[i][0],
data[i][1], r1[-1], r1_err[-1], r1[-1]/data[i][5], r1_err[-1]/data[i][6]))
-
-print("\nr1 = %s" % r1)
-print("\nr1_err = %s" % r1_err)
r12607 - in /1.3/test_suite/shared_data/pdc_files: convert_data.py convert_data_r1.py