Author: bugman
Date: Wed Feb 18 11:56:49 2009
New Revision: 8823
URL: http://svn.gna.org/viewcvs/relax?rev=8823&view=rev
Log:
Added a script to randomise the RDC and PCS data, and the randomised data.
Added:
1.3/test_suite/shared_data/align_data/CaM/randomise.py
1.3/test_suite/shared_data/align_data/CaM/synth_pcs_rand
1.3/test_suite/shared_data/align_data/CaM/synth_rdc_rand
Added: 1.3/test_suite/shared_data/align_data/CaM/randomise.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/randomise.py?rev=8823&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/randomise.py (added)
+++ 1.3/test_suite/shared_data/align_data/CaM/randomise.py Wed Feb 18
11:56:49 2009
@@ -1,0 +1,45 @@
+"""Script of randomising the RDC and PCS data."""
+
+from random import gauss
+from string import split
+
+
+# The errors.
+SIGMA_RDC = 1.0
+SIGMA_PCS = 0.1
+
+# Open the noise free data files.
+rdc_file = open('synth_rdc')
+pcs_file = open('synth_pcs')
+
+# Open the randomised data files.
+rdc_out = open('synth_rdc_rand', 'w')
+pcs_out = open('synth_pcs_rand', 'w')
+
+# Loop over the RDC data.
+for line in rdc_file.readlines():
+ # Split the line up.
+ row = split(line)
+
+ # Randomise the value.
+ val = gauss(float(row[5]), SIGMA_RDC)
+
+ # Write the line out.
+ rdc_out.write("%20s%10s%10s%10s%10s%30.11f\n" % (row[0], row[1], row[2],
row[3], row[4], val))
+
+# Loop over the PCS data.
+for line in pcs_file.readlines():
+ # Split the line up.
+ row = split(line)
+
+ # Randomise the value.
+ val = gauss(float(row[5]), SIGMA_PCS)
+
+ # Write the line out.
+ pcs_out.write("%20s%10s%10s%10s%10s%30.11f\n" % (row[0], row[1], row[2],
row[3], row[4], val))
+
+# Close the files.
+rdc_file.close()
+rdc_out.close()
+pcs_file.close()
+pcs_out.close()
Added: 1.3/test_suite/shared_data/align_data/CaM/synth_pcs_rand
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/synth_pcs_rand?rev=8823&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/synth_pcs_rand (added)
+++ 1.3/test_suite/shared_data/align_data/CaM/synth_pcs_rand Wed Feb 18
11:56:49 2009
@@ -1,0 +1,59 @@
+bax_C_1J7P_N_H_Ca_mol1 82 GLU 1 N
1.04802076259
+bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
0.89279030965
+bax_C_1J7P_N_H_Ca_mol1 83 GLU 24 H
0.84865331786
+bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
0.94671788703
+bax_C_1J7P_N_H_Ca_mol1 84 GLU 39 H
0.94787533694
+bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
1.75434932935
+bax_C_1J7P_N_H_Ca_mol1 85 ILE 53 H
1.58313591264
+bax_C_1J7P_N_H_Ca_mol1 86 ARG 75 H
1.77239963794
+bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
-1.12383183819
+bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
-0.67798977386
+bax_C_1J7P_N_H_Ca_mol1 112 LEU 480 H
-0.65264584707
+bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
-0.23130893200
+bax_C_1J7P_N_H_Ca_mol1 113 GLY 495 H
-0.54359521158
+bax_C_1J7P_N_H_Ca_mol1 114 GLU 498 N
-0.44649117528
+bax_C_1J7P_N_H_Ca_mol1 114 GLU 507 H
-0.27841747144
+bax_C_1J7P_N_H_Ca_mol1 115 LYS 513 N
-0.74740598694
+bax_C_1J7P_N_H_Ca_mol1 115 LYS 522 H
-0.37224736121
+bax_C_1J7P_N_H_Ca_mol1 116 LEU 535 N
-1.28624588453
+bax_C_1J7P_N_H_Ca_mol1 116 LEU 543 H
-1.28942652273
+bax_C_1J7P_N_H_Ca_mol1 117 THR 554 N
-1.45784305097
+bax_C_1J7P_N_H_Ca_mol1 117 THR 561 H
-1.21077344269
+bax_C_1J7P_N_H_Ca_mol1 118 ASP 568 N
-2.23213803401
+bax_C_1J7P_N_H_Ca_mol1 118 ASP 576 H
-1.95607191057
+bax_C_1J7P_N_H_Ca_mol1 119 GLU 580 N
-1.77846148247
+bax_C_1J7P_N_H_Ca_mol1 119 GLU 589 H
-1.59755647339
+bax_C_1J7P_N_H_Ca_mol1 120 GLU 595 N
-1.35938593288
+bax_C_1J7P_N_H_Ca_mol1 120 GLU 604 H
-1.08636933358
+bax_C_1J7P_N_H_Ca_mol1 121 VAL 610 N
-1.71078691374
+bax_C_1J7P_N_H_Ca_mol1 121 VAL 617 H
-1.86001001084
+bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
-1.93966618982
+bax_C_1J7P_N_H_Ca_mol1 122 ASP 634 H
-1.86443061250
+bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
-0.86820685187
+bax_C_1J7P_N_H_Ca_mol1 123 GLU 647 H
-1.09857971364
+bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
-0.05871940614
+bax_C_1J7P_N_H_Ca_mol1 124 MET 661 H
-0.52963611510
+bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
0.01021726579
+bax_C_1J7P_N_H_Ca_mol1 126 ARG 700 H
-0.16895037487
+bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
0.61894895522
+bax_C_1J7P_N_H_Ca_mol1 127 GLU 722 H
0.49561248413
+bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
1.78875906602
+bax_C_1J7P_N_H_Ca_mol1 128 ALA 733 H
1.54949770809
+bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
2.04206011823
+bax_C_1J7P_N_H_Ca_mol1 130 ILE 758 H
2.65475095925
+bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
1.56161770954
+bax_C_1J7P_N_H_Ca_mol1 131 ASP 777 H
2.06563365506
+bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
0.48523480690
+bax_C_1J7P_N_H_Ca_mol1 132 GLY 785 H
0.75130152877
+bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
3.20175426712
+bax_C_1J7P_N_H_Ca_mol1 143 GLN 948 H
3.57161249500
+bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
2.91636549436
+bax_C_1J7P_N_H_Ca_mol1 144 MET 964 H
3.56608406001
+bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
2.85701111574
+bax_C_1J7P_N_H_Ca_mol1 145 MET 981 H
3.36697479248
+bax_C_1J7P_N_H_Ca_mol1 146 THR 990 N
2.28437756170
+bax_C_1J7P_N_H_Ca_mol1 146 THR 997 H
2.39880459555
+bax_C_1J7P_N_H_Ca_mol1 147 ALA 1004 N
1.50131222152
+bax_C_1J7P_N_H_Ca_mol1 147 ALA 1009 H
1.57516152931
+bax_C_1J7P_N_H_Ca_mol1 148 LYS 1014 N
1.02448566641
+bax_C_1J7P_N_H_Ca_mol1 148 LYS 1022 H
1.15928509394
Added: 1.3/test_suite/shared_data/align_data/CaM/synth_rdc_rand
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/synth_rdc_rand?rev=8823&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/synth_rdc_rand (added)
+++ 1.3/test_suite/shared_data/align_data/CaM/synth_rdc_rand Wed Feb 18
11:56:49 2009
@@ -1,0 +1,29 @@
+bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
3.59998990449
+bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
12.77598618603
+bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
6.09091189590
+bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
-4.18968457419
+bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
-2.39625807116
+bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
10.73370399046
+bax_C_1J7P_N_H_Ca_mol1 114 GLU 498 N
-8.94749927356
+bax_C_1J7P_N_H_Ca_mol1 115 LYS 513 N
1.79561313899
+bax_C_1J7P_N_H_Ca_mol1 116 LEU 535 N
-6.23379990473
+bax_C_1J7P_N_H_Ca_mol1 117 THR 554 N
12.97646956534
+bax_C_1J7P_N_H_Ca_mol1 118 ASP 568 N
2.43043221971
+bax_C_1J7P_N_H_Ca_mol1 119 GLU 580 N
-4.87099550370
+bax_C_1J7P_N_H_Ca_mol1 120 GLU 595 N
5.33644364279
+bax_C_1J7P_N_H_Ca_mol1 121 VAL 610 N
5.67132705559
+bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
-5.51211778735
+bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
-2.94623710742
+bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
2.46189512920
+bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
-6.05263559135
+bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
0.36503983610
+bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
3.04261699801
+bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
-10.65789954834
+bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
-1.47682482716
+bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
4.76485426634
+bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
5.31916242692
+bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
4.38600169425
+bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
-3.14859559294
+bax_C_1J7P_N_H_Ca_mol1 146 THR 990 N
2.54436895286
+bax_C_1J7P_N_H_Ca_mol1 147 ALA 1004 N
5.31029236348
+bax_C_1J7P_N_H_Ca_mol1 148 LYS 1014 N
-2.38462062003
r8823 - in /1.3/test_suite/shared_data/align_data/CaM: randomise.py synth_pcs_rand synth_rdc_rand