Author: bugman Date: Mon Jan 26 15:03:00 2015 New Revision: 27305 URL: http://svn.gna.org/viewcvs/relax?rev=27305&view=rev Log: Updated the Structure.test_align system testt for the changed PDB structures. The test_suite/shared_data/diffusion_tensor/spheroid/uniform.pdb file now has more residues, and the atomic positions are different. Modified: trunk/test_suite/system_tests/structure.py Modified: trunk/test_suite/system_tests/structure.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/structure.py?rev=27305&r1=27304&r2=27305&view=diff ============================================================================== --- trunk/test_suite/system_tests/structure.py (original) +++ trunk/test_suite/system_tests/structure.py Mon Jan 26 15:03:00 2015 @@ -114,46 +114,66 @@ # The atomic data. data = [ - ["N", "NH", 1, 0.000, 0.000, 0.000], - ["H", "NH", 1, 0.000, 0.000, -1.020], - ["N", "NH", 2, 0.000, 0.000, 0.000], - ["H", "NH", 2, 0.883, 0.000, -0.510], - ["N", "NH", 3, 0.000, 0.000, 0.000], - ["H", "NH", 3, 0.883, 0.000, 0.510], - ["N", "NH", 4, 0.000, 0.000, 0.000], - ["H", "NH", 4, 0.000, 0.000, 1.020], - ["N", "NH", 5, 0.000, 0.000, 0.000], - ["H", "NH", 5, 0.000, 0.000, -1.020], - ["N", "NH", 6, 0.000, 0.000, 0.000], - ["H", "NH", 6, 0.273, 0.840, -0.510], - ["N", "NH", 7, 0.000, 0.000, 0.000], - ["H", "NH", 7, 0.273, 0.840, 0.510], - ["N", "NH", 8, 0.000, 0.000, 0.000], - ["H", "NH", 8, 0.000, 0.000, 1.020], - ["N", "NH", 9, 0.000, 0.000, 0.000], - ["H", "NH", 9, -0.000, 0.000, -1.020], - ["N", "NH", 10, 0.000, 0.000, 0.000], - ["H", "NH", 10, -0.715, 0.519, -0.510], - ["N", "NH", 11, 0.000, 0.000, 0.000], - ["H", "NH", 11, -0.715, 0.519, 0.510], - #["N", "NH", 12, 0.000, 0.000, 0.000], - #["H", "NH", 12, -0.000, 0.000, 1.020], - ["N", "NH", 13, 0.000, 0.000, 0.000], - ["H", "NH", 13, -0.000, -0.000, -1.020], - ["N", "NH", 14, 0.000, 0.000, 0.000], - ["H", "NH", 14, -0.715, -0.519, -0.510], - ["N", "NH", 15, 0.000, 0.000, 0.000], - ["H", "NH", 15, -0.715, -0.519, 0.510], - ["N", "NH", 16, 0.000, 0.000, 0.000], - ["H", "NH", 16, -0.000, -0.000, 1.020], - ["N", "NH", 17, 0.000, 0.000, 0.000], - ["H", "NH", 17, 0.000, -0.000, -1.020], - ["N", "NH", 18, 0.000, 0.000, 0.000], - ["H", "NH", 18, 0.273, -0.840, -0.510], - ["N", "NH", 19, 0.000, 0.000, 0.000], - ["H", "NH", 19, 0.273, -0.840, 0.510], - ["N", "NH", 20, 0.000, 0.000, 0.000], - #["H", "NH", 20, 0.000, -0.000, 1.020] + ["N", "PRO", 1, 0.000, 0.000, -10.000], + ["H", "PRO", 1, 0.000, 0.000, -11.020], + ["N", "PRO", 2, 7.454, 0.000, -6.667], + ["H", "PRO", 2, 8.214, 0.000, -7.347], + ["N", "ILE", 3, 10.000, 0.000, 0.000], + ["H", "ILE", 3, 11.020, 0.000, 0.000], + ["N", "VAL", 4, 7.454, 0.000, 6.667], + ["H", "VAL", 4, 8.214, 0.000, 7.347], + ["N", "VAL", 5, 0.000, 0.000, 10.000], + ["H", "VAL", 5, 0.000, 0.000, 11.020], + ["N", "ASN", 6, 0.000, 0.000, -10.000], + ["H", "ASN", 6, 0.000, 0.000, -11.020], + ["N", "SER", 7, 3.727, 6.455, -6.667], + ["H", "SER", 7, 4.107, 7.113, -7.347], + ["N", "LEU", 8, 5.000, 8.660, 0.000], + ["H", "LEU", 8, 5.510, 9.544, 0.000], + ["N", "SER", 9, 3.727, 6.455, 6.667], + ["H", "SER", 9, 4.107, 7.113, 7.347], + ["N", "ASN", 10, 0.000, 0.000, 10.000], + ["H", "ASN", 10, 0.000, 0.000, 11.020], + ["N", "PHE", 11, -0.000, 0.000, -10.000], + ["H", "PHE", 11, -0.000, 0.000, -11.020], + #["N", "ALA", 12, -3.727, 6.455, -6.667], + #["H", "ALA", 12, -4.107, 7.113, -7.347], + ["N", "ILE", 13, -5.000, 8.660, 0.000], + ["H", "ILE", 13, -5.510, 9.544, 0.000], + ["N", "GLY", 14, -3.727, 6.455, 6.667], + ["H", "GLY", 14, -4.107, 7.113, 7.347], + ["N", "SER", 15, -0.000, 0.000, 10.000], + ["H", "SER", 15, -0.000, 0.000, 11.020], + ["N", "PHE", 16, -0.000, 0.000, -10.000], + ["H", "PHE", 16, -0.000, 0.000, -11.020], + ["N", "VAL", 17, -7.454, 0.000, -6.667], + ["H", "VAL", 17, -8.214, 0.000, -7.347], + ["N", "ILE", 18, -10.000, 0.000, 0.000], + ["H", "ILE", 18, -11.020, 0.000, 0.000], + ["N", "GLN", 19, -7.454, 0.000, 6.667], + ["H", "GLN", 19, -8.214, 0.000, 7.347], + ["N", "LEU", 20, -0.000, 0.000, 10.000], + #["H", "LEU", 20, -0.000, 0.000, 11.020], + ["N", "LEU", 21, -0.000, -0.000, -10.000], + ["H", "LEU", 21, -0.000, -0.000, -11.020], + ["N", "GLU", 22, -3.727, -6.455, -6.667], + ["H", "GLU", 22, -4.107, -7.113, -7.347], + ["N", "TRP", 23, -5.000, -8.660, 0.000], + ["H", "TRP", 23, -5.510, -9.544, 0.000], + ["N", "TYR", 24, -3.727, -6.455, 6.667], + ["H", "TYR", 24, -4.107, -7.113, 7.347], + ["N", "SER", 25, -0.000, -0.000, 10.000], + ["H", "SER", 25, -0.000, -0.000, 11.020], + ["N", "ARG", 26, 0.000, -0.000, -10.000], + ["H", "ARG", 26, 0.000, -0.000, -11.020], + ["N", "TYR", 27, 3.727, -6.455, -6.667], + ["H", "TYR", 27, 4.107, -7.113, -7.347], + ["N", "LEU", 28, 5.000, -8.660, 0.000], + ["H", "LEU", 28, 5.510, -9.544, 0.000], + ["N", "HIS", 29, 3.727, -6.455, 6.667], + ["H", "HIS", 29, 4.107, -7.113, 7.347], + ["N", "ALA", 30, 0.000, -0.000, 10.000], + ["H", "ALA", 30, 0.000, -0.000, 11.020], ["Ti", "TST", 1, 1.000, 2.000, 3.000] ]