Author: bugman
Date: Fri Feb 18 14:24:52 2011
New Revision: 12558
URL: http://svn.gna.org/viewcvs/relax?rev=12558&view=rev
Log:
Added residue name and number info to the print out of the convert_data.py
PDC file script.
Modified:
1.3/test_suite/shared_data/pdc_files/convert_data.py
Modified: 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=12558&r1=12557&r2=12558&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/pdc_files/convert_data.py (original)
+++ 1.3/test_suite/shared_data/pdc_files/convert_data.py Fri Feb 18 14:24:52
2011
@@ -2,85 +2,85 @@
# The data - PDC T2, PDC T2 err, PDC scale factor, relax R2, relax R2 err
(MC sim).
data = [
-[0.4560, 0.0055642, 2.22814 , 2.19316607131,
0.0167373857319],
-[0.4289, 0.0040993, 2.22814 , 2.33164219228,
0.0193921242129],
-[0.4259, 0.0058593, 2.22814 , 2.34788508606,
0.0236703348436],
-[0.4447, 0.0078459, 2.22814 , 2.24886599821,
0.0196311412343],
-[0.4388, 0.0068723, 2.22814 , 2.2789525024,
0.0181879208185],
-[0.4504, 0.0077632, 2.22814 , 2.22003945867,
0.0164588858918],
-[0.4465, 0.011841 , 2.22814, 2.23951642467,
0.0241174414885],
-[0.5082, 0.018350 , 2.22814, 1.96777788367,
0.0343791991479],
-[0.4790, 0.011883 , 2.22814, 2.0875684322,
0.0160684254834],
-[0.5007, 0.011447 , 2.22814, 1.99730182405,
0.014285366392],
-[0.4621, 0.013991 , 2.22814, 2.16405472266,
0.0201092533157],
-[0.4401, 0.0074423, 2.22814 , 2.27243094345,
0.0211773211941],
-[0.4548, 0.0067366, 2.22814 , 2.198955365,
0.0151497989677],
-[0.4387, 0.0095755, 2.22814 , 2.27948967552,
0.0215942722753],
-[0.4793, 0.013166 , 2.22814, 2.08655000221,
0.013127939927],
-[0.4378, 0.0045095, 2.22814 , 2.28438611675,
0.0163908138419],
-[0.4744, 0.0084630, 2.22814 , 2.1078996481,
0.0181478169064],
-[0.4459, 0.0078165, 2.22814 , 2.24272715306,
0.0150958673478],
-[0.4256, 0.0058344, 2.22814 , 2.34943133581,
0.0135707216051],
-[0.4396, 0.0069851, 2.22814 , 2.27465897388,
0.021104221931],
-[0.4054, 0.011480 , 2.22814, 2.46663406087,
0.0250056714714],
-[0.4175, 0.0053666, 2.22814 , 2.3952903664,
0.0207630796306],
-[0.4688, 0.015471 , 2.22814, 2.13289047641,
0.0130497888569],
-[0.4233, 0.0059289, 2.22814 , 2.36225502002,
0.0250962619463],
-[0.4193, 0.0056136, 2.22814 , 2.38482408468,
0.0189369824401],
-[0.4298, 0.0061273, 2.22814 , 2.32669819269,
0.0216931947782],
-[0.4132, 0.010655 , 2.22814, 2.42006170148,
0.0198167019708],
-[0.4216, 0.0066747, 2.22814 , 2.37188620597,
0.0169158419505],
-[0.4268, 0.0093311, 2.22814 , 2.3427764194,
0.0164466099455],
-[0.4560, 0.0035919, 2.22814 , 2.19297823605,
0.0148488822554],
-[0.4468, 0.0039100, 2.22814 , 2.23811997028,
0.0150104653329],
-[0.4452, 0.0042318, 2.22814 , 2.24602961229,
0.0143183397286],
-[0.5023, 0.0092235, 2.22814 , 1.99065803361,
0.0124778772129],
-[0.4360, 0.0059373, 2.22814 , 2.29367747495,
0.0147298954457],
-[0.4435, 0.0036092, 2.22814 , 2.25468879195,
0.0167662806023],
-[0.4496, 0.0036133, 2.22814 , 2.2243295406,
0.0198711046761],
-[0.4387, 0.016448 , 2.22814, 2.2796886728,
0.0232293248211],
-[0.4603, 0.0091587, 2.22814 , 2.1724471962,
0.0266335980946],
-[0.4387, 0.0082883, 2.22814 , 2.27921078025,
0.023372128465],
-[0.4413, 0.0052304, 2.22814 , 2.26626119216,
0.0255718340815],
-[0.4604, 0.016900 , 2.22814, 2.17184851821,
0.0582385194911],
-[0.4564, 0.010048 , 2.22814, 2.19128895435,
0.0170149240572],
-[0.4543, 0.013460 , 2.22814, 2.20111526618,
0.0176986945612],
-[0.4731, 0.0092575, 2.22814 , 2.11389708191,
0.0155712147301],
-[0.4456, 0.0065931, 2.22814 , 2.24429960044,
0.0217897134452],
-[0.4687, 0.0064085, 2.22814 , 2.13354406803,
0.0218772550767],
-[0.4888, 0.0082688, 2.22814 , 2.04571765737,
0.0153292285662],
-[0.4562, 0.0075315, 2.22814 , 2.1917972293,
0.0202655975717],
-[0.4396, 0.0066617, 2.22814 , 2.27484080671,
0.0273345237287],
-[0.4221, 0.0050821, 2.22814 , 2.36904770093,
0.0195375193588],
-[0.4352, 0.0045934, 2.22814 , 2.29802420383,
0.01470127603],
-[0.4207, 0.0047524, 2.22814 , 2.37716007771,
0.0182748139926],
-[0.4493, 0.0054211, 2.22814 , 2.22585681778,
0.0177993899878],
-[0.4377, 0.0042069, 2.22814 , 2.28458371582,
0.0137103489635],
-[0.4270, 0.0066972, 2.22814 , 2.34178470333,
0.0200149582753],
-[0.5067, 0.0066460, 2.22814 , 1.97357442512,
0.0153588227648],
-[0.4619, 0.0052284, 2.22814 , 2.16487344406,
0.0109167229359],
-[0.4312, 0.0037115, 2.22814 , 2.31904426632,
0.0225023013081],
-[0.4568, 0.0047875, 2.22814 , 2.18920681077,
0.0176551050331],
-[0.4585, 0.0079772, 2.22814 , 2.18126161816,
0.018354267885],
-[0.4410, 0.012010 , 2.22814, 2.26758959961,
0.0239898905076],
-[0.4452, 0.0033200, 2.22814 , 2.2462367181,
0.0224539805637],
-[0.4447, 0.0061155, 2.22814 , 2.24855138308,
0.0190511922564],
-[0.4319, 0.0049952, 2.22814 , 2.31530066738,
0.0235402342499],
-[0.4596, 0.0071340, 2.22814 , 2.1755953862,
0.0160109658409],
-[0.4622, 0.0058587, 2.22814 , 2.1635257801,
0.0137459868716],
-[0.5386, 0.013172 , 2.22814, 1.85653927832,
0.0114347570865],
-[0.6203, 0.026077 , 2.22814, 1.61202380006,
0.0128878628006],
-[0.8604, 0.062462 , 2.22814, 1.16222624543,
0.0145689656727],
-[ 1.310, 0.026787 , 2.22814, 0.763152015796,
0.00325787287279]]
+['Gln', 2, 0.4560, 0.0055642, 2.22814 , 2.19316068443,
0.0264822775112],
+['Ile', 3, 0.4289, 0.0040993, 2.22814 , 2.33150942395,
0.0218282475286],
+['Phe', 4, 0.4259, 0.0058593, 2.22814 , 2.34809773828,
0.0393993956573],
+['Val', 5, 0.4447, 0.0078459, 2.22814 , 2.24905317514,
0.0190416227806],
+['Lys', 6, 0.4388, 0.0068723, 2.22814 , 2.27991249993,
0.0073387122964],
+['Thr', 7, 0.4504, 0.0077632, 2.22814 , 2.21988325334,
0.0289980021014],
+['Leu', 8, 0.4465, 0.011841 , 2.22814, 2.23992585719,
0.0394637142884],
+['Thr', 9, 0.5082, 0.018350 , 2.22814, 1.96827404586,
0.0285585555608],
+['Gly', 10, 0.4790, 0.011883 , 2.22814, 2.08825352037,
0.00856203608884],
+['Lys', 11, 0.5007, 0.011447 , 2.22814, 1.99766965295,
0.0154821098023],
+['Thr', 12, 0.4621, 0.013991 , 2.22814, 2.16418266589,
0.0589894950385],
+['Ile', 13, 0.4401, 0.0074423, 2.22814 , 2.27249997894,
0.0323797055027],
+['Thr', 14, 0.4548, 0.0067366, 2.22814 , 2.19913359459,
0.0261282530191],
+['Leu', 15, 0.4387, 0.0095755, 2.22814 , 2.27947735732,
0.0804008170395],
+['Glu', 16, 0.4793, 0.013166 , 2.22814, 2.08663871613,
0.0742976416989],
+['Val', 17, 0.4378, 0.0045095, 2.22814 , 2.28454679926,
0.0319478148557],
+['Glu', 18, 0.4744, 0.0084630, 2.22814 , 2.10794161516,
0.0491390514111],
+['Ser', 20, 0.4459, 0.0078165, 2.22814 , 2.2432376545,
0.0174075720472],
+['Asp', 21, 0.4256, 0.0058344, 2.22814 , 2.34905882789,
0.00896916086091],
+['Thr', 22, 0.4396, 0.0069851, 2.22814 , 2.27492782819,
0.0283784241729],
+['Ile', 23, 0.4054, 0.011480 , 2.22814, 2.46692508258,
0.0512139594604],
+['Asn', 25, 0.4175, 0.0053666, 2.22814 , 2.39550908267,
0.028141856637],
+['Val', 26, 0.4688, 0.015471 , 2.22814, 2.13297271051,
0.0738836932379],
+['Lys', 27, 0.4233, 0.0059289, 2.22814 , 2.36245343286,
0.034473000886],
+['Ala', 28, 0.4193, 0.0056136, 2.22814 , 2.38481618154,
0.0369276054641],
+['Lys', 29, 0.4298, 0.0061273, 2.22814 , 2.32688199592,
0.0267154381038],
+['Thr', 30, 0.4132, 0.010655 , 2.22814, 2.42020223098,
0.0641345037416],
+['Gln', 31, 0.4216, 0.0066747, 2.22814 , 2.37198006924,
0.0607157552927],
+['Asp', 32, 0.4268, 0.0093311, 2.22814 , 2.343030317,
0.0287089229986],
+['Lys', 33, 0.4560, 0.0035919, 2.22814 , 2.19288519999,
0.0322404521468],
+['Glu', 34, 0.4468, 0.0039100, 2.22814 , 2.23809730593,
0.016155226898],
+['Gly', 35, 0.4452, 0.0042318, 2.22814 , 2.24610605696,
0.0166231784999],
+['Ile', 36, 0.5023, 0.0092235, 2.22814 , 1.99097003714,
0.018556395961],
+['Asp', 39, 0.4360, 0.0059373, 2.22814 , 2.29368308937,
0.0107946336402],
+['Gln', 40, 0.4435, 0.0036092, 2.22814 , 2.25465715695,
0.0219579437623],
+['Gln', 41, 0.4496, 0.0036133, 2.22814 , 2.22439489827,
0.0246838738103],
+['Arg', 42, 0.4387, 0.016448 , 2.22814, 2.27979894813,
0.14609662846],
+['Leu', 43, 0.4603, 0.0091587, 2.22814 , 2.17239195077,
0.0562093749792],
+['Ile', 44, 0.4387, 0.0082883, 2.22814 , 2.27944810393,
0.0274015962376],
+['Phe', 45, 0.4413, 0.0052304, 2.22814 , 2.26621382042,
0.0325598012054],
+['Ala', 46, 0.4604, 0.016900 , 2.22814, 2.17327103743,
0.0366263114163],
+['Gly', 47, 0.4564, 0.010048 , 2.22814, 2.19159971705,
0.0200974396044],
+['Lys', 48, 0.4543, 0.013460 , 2.22814, 2.20125816954,
0.0769594227925],
+['Gln', 49, 0.4731, 0.0092575, 2.22814 , 2.11409184343,
0.0211565921351],
+['Leu', 50, 0.4456, 0.0065931, 2.22814 , 2.24441747047,
0.0466054926297],
+['Glu', 51, 0.4687, 0.0064085, 2.22814 , 2.13351495913,
0.0369010861993],
+['Asp', 52, 0.4888, 0.0082688, 2.22814 , 2.04583349976,
0.0309251585403],
+['Arg', 54, 0.4562, 0.0075315, 2.22814 , 2.19228267695,
0.0125176652031],
+['Thr', 55, 0.4396, 0.0066617, 2.22814 , 2.27502074947,
0.0319568936121],
+['Leu', 56, 0.4221, 0.0050821, 2.22814 , 2.36913113746,
0.0158844775147],
+['Ser', 57, 0.4352, 0.0045934, 2.22814 , 2.29814478201,
0.0142640516301],
+['Asp', 58, 0.4207, 0.0047524, 2.22814 , 2.37720483191,
0.0272911357828],
+['Tyr', 59, 0.4493, 0.0054211, 2.22814 , 2.22553611629,
0.0125933167265],
+['Asn', 60, 0.4377, 0.0042069, 2.22814 , 2.28459962433,
0.013370924242],
+['Ile', 61, 0.4270, 0.0066972, 2.22814 , 2.34213728573,
0.0264153868176],
+['Gln', 62, 0.5067, 0.0066460, 2.22814 , 1.97367886288,
0.0217945020797],
+['Lys', 63, 0.4619, 0.0052284, 2.22814 , 2.16500024708,
0.0195312534223],
+['Glu', 64, 0.4312, 0.0037115, 2.22814 , 2.31913930394,
0.0223294049604],
+['Ser', 65, 0.4568, 0.0047875, 2.22814 , 2.18918681844,
0.00908363177241],
+['Thr', 66, 0.4585, 0.0079772, 2.22814 , 2.18167008464,
0.0112902195625],
+['Leu', 67, 0.4410, 0.012010 , 2.22814, 2.26772345178,
0.0444564014823],
+['His', 68, 0.4452, 0.0033200, 2.22814 , 2.24680733455,
0.00926065649886],
+['Leu', 69, 0.4447, 0.0061155, 2.22814 , 2.24851949133,
0.0379125750722],
+['Val', 70, 0.4319, 0.0049952, 2.22814 , 2.31543911345,
0.0279226422469],
+['Leu', 71, 0.4596, 0.0071340, 2.22814 , 2.1756894166,
0.00987045835498],
+['Arg', 72, 0.4622, 0.0058587, 2.22814 , 2.16361975928,
0.0253849160526],
+['Leu', 73, 0.5386, 0.013172 , 2.22814, 1.85657597782,
0.0255460422485],
+['Arg', 74, 0.6203, 0.026077 , 2.22814, 1.6122677679,
0.0231001217925],
+['Gly', 75, 0.8604, 0.062462 , 2.22814, 1.16243924266,
0.023448186193],
+['Gly', 76, 1.310, 0.026787 , 2.22814, 0.763064480891,
0.0030557315479]]
r1 = []
r1_err = []
-print("%-20s %-20s %-20s %-20s" % ('r1', 'err', 'r1_relax_ratio',
'err_relax_ratio'))
+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][0])
- r1_err.append((data[i][1] / data[i][2]) / data[i][0]**2)
+ r1.append(1.0/data[i][2])
+ r1_err.append((data[i][3] / data[i][4]) / data[i][2]**2)
- print("%20.10f %20.10f %20.10f %20.10f" % (r1[-1], r1_err[-1],
r1[-1]/data[i][3], r1_err[-1]/data[i][4]))
+ 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("r1 = %s" % r1)
-print("r1_err = %s" % r1_err)
+print("\nr1 = %s" % r1)
+print("\nr1_err = %s" % r1_err)
r12558 - /1.3/test_suite/shared_data/pdc_files/convert_data.py