Author: bugman
Date: Thu Dec 8 13:59:43 2011
New Revision: 15064
URL: http://svn.gna.org/viewcvs/relax?rev=15064&view=rev
Log:
Added the optimisation results to the repository.
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/ave_pos.pdb
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/cone.pdb
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/frame_order.bz2
(with props)
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/frame_order.log.bz2
(with props)
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/ave_pos_back_calc.py
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/ave_pos.pdb
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/ave_pos.pdb?rev=15064&view=auto
==============================================================================
---
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/ave_pos.pdb
(added)
+++
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/ave_pos.pdb
Thu Dec 8 13:59:43 2011
@@ -1,0 +1,144 @@
+REMARK 4 THIS FILE COMPLIES WITH FORMAT V. 3.1, 1-AUG-2007
+REMARK 40 CREATED BY RELAX (HTTP://NMR-RELAX.COM)
+HET A CA1000 1
+HET A CA1001 1
+HETNAM CA Unknown
+FORMUL 1000 CA CA1
+ATOM 1 N GLU A 82 34.238 -0.187 20.087 1.00 0.00
N
+ATOM 2 N GLU A 83 36.466 -1.911 20.581 1.00 0.00
N
+ATOM 3 H GLU A 83 36.708 -1.044 20.194 1.00 0.00
H
+ATOM 4 N GLU A 84 36.372 -1.812 23.345 1.00 0.00
N
+ATOM 5 H GLU A 84 36.258 -0.983 22.834 1.00 0.00
H
+ATOM 6 N ILE A 85 33.921 -3.036 23.806 1.00 0.00
N
+ATOM 7 H ILE A 85 33.972 -2.379 23.082 1.00 0.00
H
+ATOM 8 N ARG A 86 34.406 -5.538 22.618 1.00 0.00
N
+ATOM 9 H ARG A 86 34.669 -4.742 22.110 1.00 0.00
H
+ATOM 10 N GLU A 87 36.695 -6.433 24.084 1.00 0.00
N
+ATOM 11 H GLU A 87 36.798 -5.537 23.699 1.00 0.00
H
+ATOM 12 N ALA A 88 35.498 -6.440 26.594 1.00 0.00
N
+ATOM 13 H ALA A 88 35.378 -5.637 26.044 1.00 0.00
H
+ATOM 14 N PHE A 89 33.556 -8.336 26.044 1.00 0.00
N
+ATOM 15 H PHE A 89 33.726 -7.649 25.367 1.00 0.00
H
+ATOM 16 N ARG A 90 35.191 -10.563 25.660 1.00 0.00
N
+ATOM 17 H ARG A 90 35.490 -9.704 25.297 1.00 0.00
H
+ATOM 18 N VAL A 91 36.200 -10.755 28.190 1.00 0.00
N
+ATOM 19 H VAL A 91 36.014 -9.883 27.781 1.00 0.00
H
+ATOM 20 N PHE A 92 34.037 -11.634 29.700 1.00 0.00
N
+ATOM 21 H PHE A 92 33.884 -11.021 28.950 1.00 0.00
H
+ATOM 22 N ASP A 93 33.628 -14.044 28.533 1.00 0.00
N
+ATOM 23 H ASP A 93 34.000 -13.271 28.059 1.00 0.00
H
+ATOM 24 N LYS A 94 34.713 -16.516 29.884 1.00 0.00
N
+ATOM 25 H LYS A 94 33.836 -16.353 30.290 1.00 0.00
H
+ATOM 26 N ASP A 95 35.503 -19.134 29.213 1.00 0.00
N
+ATOM 27 H ASP A 95 34.552 -18.901 29.202 1.00 0.00
H
+ATOM 28 N GLY A 96 36.265 -18.737 26.655 1.00 0.00
N
+ATOM 29 H GLY A 96 35.851 -18.080 27.251 1.00 0.00
H
+ATOM 30 N ASN A 97 34.662 -19.443 24.586 1.00 0.00
N
+ATOM 31 H ASN A 97 34.354 -19.300 25.506 1.00 0.00
H
+ATOM 32 N GLY A 98 33.385 -17.883 22.794 1.00 0.00
N
+ATOM 33 H GLY A 98 33.962 -17.566 23.522 1.00 0.00
H
+ATOM 34 N TYR A 99 30.848 -17.179 23.268 1.00 0.00
N
+ATOM 35 H TYR A 99 31.419 -17.747 23.827 1.00 0.00
H
+ATOM 36 N ILE A 100 28.499 -15.829 25.595 1.00 0.00
N
+ATOM 37 H ILE A 100 27.991 -15.291 24.954 1.00 0.00
H
+ATOM 38 N SER A 101 27.312 -17.217 28.521 1.00 0.00
N
+ATOM 39 H SER A 101 28.216 -17.346 28.877 1.00 0.00
H
+ATOM 40 N ALA A 102 24.228 -17.538 30.420 1.00 0.00
N
+ATOM 41 H ALA A 102 23.805 -18.279 29.938 1.00 0.00
H
+ATOM 42 N ALA A 103 24.670 -18.018 33.159 1.00 0.00
N
+ATOM 43 H ALA A 103 24.543 -18.805 32.589 1.00 0.00
H
+ATOM 44 N GLU A 104 27.286 -17.200 33.238 1.00 0.00
N
+ATOM 45 H GLU A 104 26.926 -17.649 32.444 1.00 0.00
H
+ATOM 46 N LEU A 105 26.920 -14.541 32.907 1.00 0.00
N
+ATOM 47 H LEU A 105 26.363 -15.185 32.420 1.00 0.00
H
+ATOM 48 N ARG A 106 25.787 -13.938 35.317 1.00 0.00
N
+ATOM 49 H ARG A 106 25.570 -14.780 34.862 1.00 0.00
H
+ATOM 50 N HIS A 107 27.962 -14.234 36.964 1.00 0.00
N
+ATOM 51 H HIS A 107 27.852 -14.813 36.175 1.00 0.00
H
+ATOM 52 N VAL A 108 29.700 -12.114 36.168 1.00 0.00
N
+ATOM 53 H VAL A 108 29.367 -12.666 35.428 1.00 0.00
H
+ATOM 54 N MET A 109 27.956 -9.890 36.502 1.00 0.00
N
+ATOM 55 H MET A 109 27.609 -10.635 35.968 1.00 0.00
H
+ATOM 56 N THR A 110 27.211 -10.186 39.212 1.00 0.00
N
+ATOM 57 H THR A 110 27.233 -10.990 38.652 1.00 0.00
H
+ATOM 58 N ASN A 111 29.697 -9.922 40.602 1.00 0.00
N
+ATOM 59 H ASN A 111 29.714 -10.512 39.817 1.00 0.00
H
+ATOM 60 N LEU A 112 30.410 -7.497 39.578 1.00 0.00
N
+ATOM 61 H LEU A 112 29.935 -8.174 39.051 1.00 0.00
H
+ATOM 62 N GLY A 113 28.936 -5.857 41.030 1.00 0.00
N
+ATOM 63 H GLY A 113 29.005 -6.831 41.099 1.00 0.00
H
+ATOM 64 N GLU A 114 26.300 -5.839 40.579 1.00 0.00
N
+ATOM 65 H GLU A 114 27.003 -6.203 40.000 1.00 0.00
H
+ATOM 66 N LYS A 115 23.535 -7.599 41.505 1.00 0.00
N
+ATOM 67 H LYS A 115 23.135 -6.816 41.940 1.00 0.00
H
+ATOM 68 N LEU A 116 21.736 -10.024 40.179 1.00 0.00
N
+ATOM 69 H LEU A 116 22.585 -10.391 39.855 1.00 0.00
H
+ATOM 70 N THR A 117 18.747 -11.987 39.791 1.00 0.00
N
+ATOM 71 H THR A 117 18.121 -11.260 39.595 1.00 0.00
H
+ATOM 72 N ASP A 118 18.099 -15.436 38.822 1.00 0.00
N
+ATOM 73 H ASP A 118 18.024 -15.884 39.692 1.00 0.00
H
+ATOM 74 N GLU A 119 15.898 -15.279 37.184 1.00 0.00
N
+ATOM 75 H GLU A 119 15.801 -15.244 38.159 1.00 0.00
H
+ATOM 76 N GLU A 120 15.760 -12.567 36.501 1.00 0.00
N
+ATOM 77 H GLU A 120 15.946 -12.798 37.435 1.00 0.00
H
+ATOM 78 N VAL A 121 18.050 -12.404 34.972 1.00 0.00
N
+ATOM 79 H VAL A 121 18.042 -12.969 35.774 1.00 0.00
H
+ATOM 80 N ASP A 122 17.308 -14.117 33.017 1.00 0.00
N
+ATOM 81 H ASP A 122 17.093 -14.307 33.953 1.00 0.00
H
+ATOM 82 N GLU A 123 15.399 -12.580 31.775 1.00 0.00
N
+ATOM 83 H GLU A 123 15.425 -12.567 32.755 1.00 0.00
H
+ATOM 84 N MET A 124 17.037 -10.535 30.718 1.00 0.00
N
+ATOM 85 H MET A 124 17.203 -10.777 31.658 1.00 0.00
H
+ATOM 86 N ILE A 125 18.666 -12.109 29.080 1.00 0.00
N
+ATOM 87 H ILE A 125 18.496 -12.412 29.995 1.00 0.00
H
+ATOM 88 N ARG A 126 16.760 -13.348 27.384 1.00 0.00
N
+ATOM 89 H ARG A 126 16.570 -13.415 28.343 1.00 0.00
H
+ATOM 90 N GLU A 127 15.779 -11.027 26.204 1.00 0.00
N
+ATOM 91 H GLU A 127 15.989 -11.021 27.161 1.00 0.00
H
+ATOM 92 N ALA A 128 18.073 -9.958 24.990 1.00 0.00
N
+ATOM 93 H ALA A 128 18.157 -10.282 25.911 1.00 0.00
H
+ATOM 94 N ASP A 129 18.850 -12.179 23.642 1.00 0.00
N
+ATOM 95 H ASP A 129 18.337 -12.191 24.477 1.00 0.00
H
+ATOM 96 N ILE A 130 18.394 -13.015 20.502 1.00 0.00
N
+ATOM 97 H ILE A 130 19.350 -12.834 20.385 1.00 0.00
H
+ATOM 98 N ASP A 131 18.228 -15.144 18.757 1.00 0.00
N
+ATOM 99 H ASP A 131 19.054 -14.940 19.242 1.00 0.00
H
+ATOM 100 N GLY A 132 17.087 -16.966 20.277 1.00 0.00
N
+ATOM 101 H GLY A 132 17.277 -16.028 20.491 1.00 0.00
H
+ATOM 102 N ASP A 133 18.658 -18.814 21.501 1.00 0.00
N
+ATOM 103 H ASP A 133 18.994 -17.973 21.128 1.00 0.00
H
+ATOM 104 N GLY A 134 19.396 -18.891 24.061 1.00 0.00
N
+ATOM 105 H GLY A 134 19.008 -18.126 23.588 1.00 0.00
H
+ATOM 106 N GLN A 135 21.629 -17.737 25.029 1.00 0.00
N
+ATOM 107 H GLN A 135 21.304 -17.704 24.105 1.00 0.00
H
+ATOM 108 N VAL A 136 24.081 -15.015 25.010 1.00 0.00
N
+ATOM 109 H VAL A 136 24.592 -15.227 25.820 1.00 0.00
H
+ATOM 110 N ASN A 137 25.524 -13.618 22.175 1.00 0.00
N
+ATOM 111 H ASN A 137 24.655 -13.392 21.784 1.00 0.00
H
+ATOM 112 N TYR A 138 28.409 -12.105 20.515 1.00 0.00
N
+ATOM 113 H TYR A 138 28.882 -12.889 20.166 1.00 0.00
H
+ATOM 114 N GLU A 139 27.361 -10.220 18.600 1.00 0.00
N
+ATOM 115 H GLU A 139 27.516 -11.119 18.247 1.00 0.00
H
+ATOM 116 N GLU A 140 24.724 -9.857 19.582 1.00 0.00
N
+ATOM 117 H GLU A 140 25.044 -10.779 19.493 1.00 0.00
H
+ATOM 118 N PHE A 141 25.347 -8.920 22.128 1.00 0.00
N
+ATOM 119 H PHE A 141 25.868 -9.662 21.757 1.00 0.00
H
+ATOM 120 N VAL A 142 26.550 -6.458 21.535 1.00 0.00
N
+ATOM 121 H VAL A 142 26.820 -7.226 20.988 1.00 0.00
H
+ATOM 122 N GLN A 143 24.355 -5.033 20.389 1.00 0.00
N
+ATOM 123 H GLN A 143 24.502 -5.921 19.997 1.00 0.00
H
+ATOM 124 N MET A 144 22.605 -5.088 22.614 1.00 0.00
N
+ATOM 125 H MET A 144 23.060 -5.923 22.377 1.00 0.00
H
+ATOM 126 N MET A 145 24.062 -3.619 24.553 1.00 0.00
N
+ATOM 127 H MET A 145 24.554 -4.268 24.008 1.00 0.00
H
+ATOM 128 N THR A 146 24.754 -1.503 23.010 1.00 0.00
N
+ATOM 129 H THR A 146 24.615 -2.418 22.686 1.00 0.00
H
+ATOM 130 N ALA A 147 22.379 -0.601 22.140 1.00 0.00
N
+ATOM 131 H ALA A 147 22.526 -1.020 23.015 1.00 0.00
H
+ATOM 132 N LYS A 148 21.009 1.417 20.048 1.00 0.00
N
+ATOM 133 H LYS A 148 21.341 0.771 19.389 1.00 0.00
H
+TER 134 LYS A 148
+HETATM 135 CA CA A1000 31.485 -18.676 27.626 1.00 0.00
CA
+HETATM 136 CA CA A1001 21.908 -15.732 21.055 1.00 0.00
CA
+MASTER 0 0 2 0 0 0 0 0 135 1 0 0
+END
Modified:
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/ave_pos_back_calc.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/ave_pos_back_calc.py?rev=15064&r1=15063&r2=15064&view=diff
==============================================================================
---
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/ave_pos_back_calc.py
(original)
+++
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/ave_pos_back_calc.py
Thu Dec 8 13:59:43 2011
@@ -23,7 +23,7 @@
value.set('1H', 'proton', spin_id="@N")
# Load the tensors.
-execfile('../tensors.py')
+execfile('../../tensors.py')
# Set up the model.
n_state_model.select_model(model='fixed')
@@ -35,7 +35,7 @@
ids = ['dy', 'tb', 'tm', 'er']
for id in ids:
# Load the distribution-based PCS.
- pcs.read(align_id=id, file='pcs_%s.txt'%id, res_num_col=2,
spin_name_col=5, data_col=6, error_col=7)
+ pcs.read(align_id=id, file='pcs_%s.txt'%id, dir='..', res_num_col=2,
spin_name_col=5, data_col=6, error_col=7)
# The temperature and field strength.
temperature(id=id, temp=303)
@@ -66,6 +66,34 @@
pcs.calc_q_factors()
# Grace plot.
-file = open(
+file = open('pcs_comp.agr', 'w')
+
+# Real data plotted.
+for i in range(len(ids)):
+ # Header.
+ file.write("@target G0.S%i\n@type xy\n" % i)
+
+ # The spin data.
+ for spin, mol_name, res_num, res_name in spin_loop(full_info=True):
+ # The data.
+ if hasattr(spin, 'rdc'):
+ file.write("%s %s\n" % (res_num, spin.rdc[ids[i]])
+ # End.
+ file.write("&\n")
+
+# Ave structure data plotted.
+for i in range(len(ids)):
+ # Header.
+ file.write("@target G1.S%i\n@type xy\n" % i)
+
+ # The spin data.
+ for spin, mol_name, res_num, res_name in spin_loop(full_info=True):
+ # The data.
+ if hasattr(spin, 'rdc_bc'):
+ file.write("%s %s\n" % (res_num, spin.rdc_bc[ids[i]])
+ # End.
+ file.write("&\n")
+
+
# Store the state.
state.save('ave_pos_back_calc', force=True)
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/cone.pdb
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/cone.pdb?rev=15064&view=auto
==============================================================================
---
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/cone.pdb
(added)
+++
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/cone.pdb
Thu Dec 8 13:59:43 2011
@@ -1,0 +1,24 @@
+REMARK 4 THIS FILE COMPLIES WITH FORMAT V. 3.1, 1-AUG-2007
+REMARK 40 CREATED BY RELAX (HTTP://NMR-RELAX.COM)
+HET PIV 1 1
+HET ZAX 2 3
+HETNAM PIV Pivot point
+HETNAM ZAX Unknown
+FORMUL 1 PIV C1
+FORMUL 2 ZAX C2N1
+MODEL 1
+HETATM 1 R PIV 1 37.477 0.598 16.509 1.00 0.00
C
+HETATM 2 R ZAX 2 37.477 0.598 16.509 1.00 0.00
C
+HETATM 3 z-ax ZAX 2 49.746 19.337 36.467 1.00 0.00
C
+HETATM 4 z-ax ZAX 2 50.973 21.211 38.462 1.00 0.00
N
+ENDMDL
+MODEL 2
+HETATM 1 R PIV 1 37.477 0.598 16.509 1.00 0.00
C
+HETATM 2 R ZAX 2 37.477 0.598 16.509 1.00 0.00
C
+HETATM 3 z-ax ZAX 2 25.207 -18.142 -3.448 1.00 0.00
C
+HETATM 4 z-ax ZAX 2 23.980 -20.016 -5.444 1.00 0.00
N
+ENDMDL
+CONECT 2 3
+CONECT 3 2
+MASTER 0 0 2 0 0 0 0 0 8 0 2 0
+END
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/frame_order.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/frame_order.bz2?rev=15064&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/frame_order.bz2
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
Added:
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/frame_order.log.bz2
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/frame_order.log.bz2?rev=15064&view=auto
==============================================================================
Binary file - no diff available.
Propchange:
branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/frame_order.log.bz2
------------------------------------------------------------------------------
svn:mime-type = application/octet-stream
r15064 - /branches/frame_order_testing/test_suite/shared_data/frame_order/rotor2/pcs_only/