Hi, Actually, this is the failure of the angles() user function. In these print outs, the failure message is shown at the top. This is because the system tests and unit tests catch the error and then place this title above the normal python error or traceback message. I don't know if it would be better to change the title of the bug report, or to add the other error message as a comment. Which would you prefer? Are you able to change the title of the bug yourself? If you have any problems, I can easily help out.
Cheers, Edward On Thu, Nov 6, 2008 at 2:52 AM, Jack Howarth <[EMAIL PROTECTED]> wrote: > > URL: > <http://gna.org/bugs/?12573> > > Summary: FAIL: Constrained BFGS opt, backtracking line > search {S2=0.970, te=2048 Rex=0.149} > Project: relax > Submitted by: jhowarth > Submitted on: Thursday 11/06/2008 at 01:52 > Category: relax's source code > Severity: 3 - Normal > Priority: 5 - Normal > Status: None > Privacy: Public > Assigned to: None > Originator Name: > Originator Email: > Open/Closed: Open > Discussion Lock: Any > Release: 1.3.2 > Operating System: Mac OS X > > _______________________________________________________ > > Details: > > On powerpc-apple-darwin9, the following testsuite failure occurs with the > fink relax-py25 package... > > relax> pipe.create(pipe_name='mf', pipe_type='mf') > > relax> sequence.read(file='Ap4Aase.seq', > dir='/sw/lib/relax-py25/test_suite/shared_data', mol_name_col=None, > res_num_col=0, res_name_col=1, spin_num_col=None, spin_name_col=None, > sep=None) > Opening the file '/sw/lib/relax-py25/test_suite/shared_data/Ap4Aase.seq' for > > reading. > Mol_name Res_num Res_name Spin_num Spin_name > None 1 GLY None None > None 2 PRO None None > None 3 LEU None None > None 4 GLY None None > None 5 SER None None > None 6 MET None None > None 7 ASP None None > None 8 SER None None > None 9 PRO None None > None 10 PRO None None > None 11 GLU None None > None 12 GLY None None > None 13 TYR None None > None 14 ARG None None > None 15 ARG None None > None 16 ASN None None > None 17 VAL None None > None 18 GLY None None > None 19 ILE None None > None 20 CYS None None > None 21 LEU None None > None 22 MET None None > None 23 ASN None None > None 24 ASN None None > None 25 ASP None None > None 26 LYS None None > None 27 LYS None None > None 28 ILE None None > None 29 PHE None None > None 30 ALA None None > None 31 ALA None None > None 32 SER None None > None 33 ARG None None > None 34 LEU None None > None 35 ASP None None > None 36 ILE None None > None 37 PRO None None > None 38 ASP None None > None 39 ALA None None > None 40 TRP None None > None 41 GLN None None > None 42 MET None None > None 43 PRO None None > None 44 GLN None None > None 45 GLY None None > None 46 GLY None None > None 47 ILE None None > None 48 ASP None None > None 49 GLU None None > None 50 GLY None None > None 51 GLU None None > None 52 ASP None None > None 53 PRO None None > None 54 ARG None None > None 55 ASN None None > None 56 ALA None None > None 57 ALA None None > None 58 ILE None None > None 59 ARG None None > None 60 GLU None None > None 61 LEU None None > None 62 ARG None None > None 63 GLU None None > None 64 GLU None None > None 65 THR None None > None 66 GLY None None > None 67 VAL None None > None 68 THR None None > None 69 SER None None > None 70 ALA None None > None 71 GLU None None > None 72 VAL None None > None 73 ILE None None > None 74 ALA None None > None 75 GLU None None > None 76 VAL None None > None 77 PRO None None > None 78 TYR None None > None 79 TRP None None > None 80 LEU None None > None 81 THR None None > None 82 TYR None None > None 83 ASP None None > None 84 PHE None None > None 85 PRO None None > None 86 PRO None None > None 87 LYS None None > None 88 VAL None None > None 89 ARG None None > None 90 GLU None None > None 91 LYS None None > None 92 LEU None None > None 93 ASN None None > None 94 ILE None None > None 95 GLN None None > None 96 TRP None None > None 97 GLY None None > None 98 SER None None > None 99 ASP None None > None 100 TRP None None > None 101 LYS None None > None 102 GLY None None > None 103 GLN None None > None 104 ALA None None > None 105 GLN None None > None 106 LYS None None > None 107 TRP None None > None 108 PHE None None > None 109 LEU None None > None 110 PHE None None > None 111 LYS None None > None 112 PHE None None > None 113 THR None None > None 114 GLY None None > None 115 GLN None None > None 116 ASP None None > None 117 GLN None None > None 118 GLU None None > None 119 ILE None None > None 120 ASN None None > None 121 LEU None None > None 122 LEU None None > None 123 GLY None None > None 124 ASP None None > None 125 GLY None None > None 126 SER None None > None 127 GLU None None > None 128 LYS None None > None 129 PRO None None > None 130 GLU None None > None 131 PHE None None > None 132 GLY None None > None 133 GLU None None > None 134 TRP None None > None 135 SER None None > None 136 TRP None None > None 137 VAL None None > None 138 THR None None > None 139 PRO None None > None 140 GLU None None > None 141 GLN None None > None 142 LEU None None > None 143 ILE None None > None 144 ASP None None > None 145 LEU None None > None 146 THR None None > None 147 VAL None None > None 148 GLU None None > None 149 PHE None None > None 150 LYS None None > None 151 LYS None None > None 152 PRO None None > None 153 VAL None None > None 154 TYR None None > None 155 LYS None None > None 156 GLU None None > None 157 VAL None None > None 158 LEU None None > None 159 SER None None > None 160 VAL None None > None 161 PHE None None > None 162 ALA None None > None 163 PRO None None > None 164 HIS None None > None 165 LEU None None > > relax> structure.read_pdb(file='Ap4Aase_res1-12.pdb', > dir='/sw/lib/relax-py25/test_suite/shared_data/structures', model=1, > parser='scientific') > > Scientific Python PDB parser. > Loading structure 1 from the PDB file. > Structure('/sw/lib/relax-py25/test_suite/shared_data/structures/Ap4Aase_res1-12.pdb', > model=1): > Peptide chain of length 12 > > > relax> structure.load_spins(spin_id='@N', ave_pos=True) > Adding the following spins to the relax data store. > > Mol_name Res_num Res_name Spin_num Spin_name > None 1 GLY 1 N > None 2 PRO 11 N > None 3 LEU 28 N > None 4 GLY 51 N > None 5 SER 59 N > None 6 MET 71 N > None 7 ASP 91 N > None 8 SER 104 N > None 9 PRO 116 N > None 10 PRO 133 N > None 11 GLU 150 N > None 12 GLY 167 N > > relax> structure.vectors(attached='H', spin_id=None, struct_index=None, > verbosity=1, ave=True, unit=True) > Extracting vectors from the single structure. > Calculating the unit vectors. > The attached atom is a proton. > > RelaxWarning: No attached atom could be found (atom ID ':[EMAIL > PROTECTED]&@N'). > RelaxWarning: No attached atom could be found (atom ID ':[EMAIL > PROTECTED]&@N'). > Extracted N-H vectors for ':[EMAIL PROTECTED]&@N'. > Extracted N-H vectors for ':[EMAIL PROTECTED]&@N'. > Extracted N-H vectors for ':[EMAIL PROTECTED]&@N'. > Extracted N-H vectors for ':[EMAIL PROTECTED]&@N'. > Extracted N-H vectors for ':[EMAIL PROTECTED]&@N'. > Extracted N-H vectors for ':[EMAIL PROTECTED]&@N'. > RelaxWarning: No attached atom could be found (atom ID ':[EMAIL > PROTECTED]&@N'). > RelaxWarning: No attached atom could be found (atom ID ':[EMAIL > PROTECTED]&@N'). > Extracted N-H vectors for ':[EMAIL PROTECTED]&@N'. > Extracted N-H vectors for ':[EMAIL PROTECTED]&@N'. > RelaxWarning: Either the spin number or name must be set for the spin ':13' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':14' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':15' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':16' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':17' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':18' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':19' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':20' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':21' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':22' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':23' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':24' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':25' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':26' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':27' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':28' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':29' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':30' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':31' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':32' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':33' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':34' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':35' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':36' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':37' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':38' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':39' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':40' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':41' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':42' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':43' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':44' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':45' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':46' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':47' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':48' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':49' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':50' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':51' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':52' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':53' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':54' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':55' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':56' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':57' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':58' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':59' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':60' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':61' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':62' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':63' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':64' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':65' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':66' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':67' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':68' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':69' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':70' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':71' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':72' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':73' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':74' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':75' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':76' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':77' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':78' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':79' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':80' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':81' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':82' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':83' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':84' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':85' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':86' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':87' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':88' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':89' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':90' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':91' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':92' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':93' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':94' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':95' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':96' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':97' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':98' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':99' > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':100' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':101' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':102' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':103' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':104' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':105' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':106' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':107' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':108' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':109' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':110' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':111' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':112' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':113' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':114' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':115' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':116' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':117' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':118' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':119' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':120' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':121' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':122' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':123' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':124' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':125' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':126' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':127' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':128' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':129' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':130' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':131' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':132' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':133' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':134' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':135' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':136' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':137' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':138' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':139' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':140' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':141' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':142' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':143' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':144' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':145' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':146' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':147' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':148' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':149' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':150' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':151' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':152' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':153' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':154' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':155' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':156' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':157' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':158' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':159' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':160' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':161' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':162' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':163' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':164' > > to identify the corresponding atom in the structure. > RelaxWarning: Either the spin number or name must be set for the spin ':165' > > to identify the corresponding atom in the structure. > > relax> diffusion_tensor.init(params=(16980000.0, 14170000.0, > 67.174000000000007, -83.718000000000004), time_scale=1.0, d_scale=1.0, > angle_units='deg', param_types=3, spheroid_type=None, fixed=True) > > relax> sequence.display(sep=None, mol_name_flag=True, res_num_flag=True, > res_name_flag=True, spin_num_flag=True, spin_name_flag=True) > Mol_name Res_num Res_name Spin_num Spin_name > None 1 GLY 1 N > None 2 PRO 11 N > None 3 LEU 28 N > None 4 GLY 51 N > None 5 SER 59 N > None 6 MET 71 N > None 7 ASP 91 N > None 8 SER 104 N > None 9 PRO 116 N > None 10 PRO 133 N > None 11 GLU 150 N > None 12 GLY 167 N > None 13 TYR None None > None 14 ARG None None > None 15 ARG None None > None 16 ASN None None > None 17 VAL None None > None 18 GLY None None > None 19 ILE None None > None 20 CYS None None > None 21 LEU None None > None 22 MET None None > None 23 ASN None None > None 24 ASN None None > None 25 ASP None None > None 26 LYS None None > None 27 LYS None None > None 28 ILE None None > None 29 PHE None None > None 30 ALA None None > None 31 ALA None None > None 32 SER None None > None 33 ARG None None > None 34 LEU None None > None 35 ASP None None > None 36 ILE None None > None 37 PRO None None > None 38 ASP None None > None 39 ALA None None > None 40 TRP None None > None 41 GLN None None > None 42 MET None None > None 43 PRO None None > None 44 GLN None None > None 45 GLY None None > None 46 GLY None None > None 47 ILE None None > None 48 ASP None None > None 49 GLU None None > None 50 GLY None None > None 51 GLU None None > None 52 ASP None None > None 53 PRO None None > None 54 ARG None None > None 55 ASN None None > None 56 ALA None None > None 57 ALA None None > None 58 ILE None None > None 59 ARG None None > None 60 GLU None None > None 61 LEU None None > None 62 ARG None None > None 63 GLU None None > None 64 GLU None None > None 65 THR None None > None 66 GLY None None > None 67 VAL None None > None 68 THR None None > None 69 SER None None > None 70 ALA None None > None 71 GLU None None > None 72 VAL None None > None 73 ILE None None > None 74 ALA None None > None 75 GLU None None > None 76 VAL None None > None 77 PRO None None > None 78 TYR None None > None 79 TRP None None > None 80 LEU None None > None 81 THR None None > None 82 TYR None None > None 83 ASP None None > None 84 PHE None None > None 85 PRO None None > None 86 PRO None None > None 87 LYS None None > None 88 VAL None None > None 89 ARG None None > None 90 GLU None None > None 91 LYS None None > None 92 LEU None None > None 93 ASN None None > None 94 ILE None None > None 95 GLN None None > None 96 TRP None None > None 97 GLY None None > None 98 SER None None > None 99 ASP None None > None 100 TRP None None > None 101 LYS None None > None 102 GLY None None > None 103 GLN None None > None 104 ALA None None > None 105 GLN None None > None 106 LYS None None > None 107 TRP None None > None 108 PHE None None > None 109 LEU None None > None 110 PHE None None > None 111 LYS None None > None 112 PHE None None > None 113 THR None None > None 114 GLY None None > None 115 GLN None None > None 116 ASP None None > None 117 GLN None None > None 118 GLU None None > None 119 ILE None None > None 120 ASN None None > None 121 LEU None None > None 122 LEU None None > None 123 GLY None None > None 124 ASP None None > None 125 GLY None None > None 126 SER None None > None 127 GLU None None > None 128 LYS None None > None 129 PRO None None > None 130 GLU None None > None 131 PHE None None > None 132 GLY None None > None 133 GLU None None > None 134 TRP None None > None 135 SER None None > None 136 TRP None None > None 137 VAL None None > None 138 THR None None > None 139 PRO None None > None 140 GLU None None > None 141 GLN None None > None 142 LEU None None > None 143 ILE None None > None 144 ASP None None > None 145 LEU None None > None 146 THR None None > None 147 VAL None None > None 148 GLU None None > None 149 PHE None None > None 150 LYS None None > None 151 LYS None None > None 152 PRO None None > None 153 VAL None None > None 154 TYR None None > None 155 LYS None None > None 156 GLU None None > None 157 VAL None None > None 158 LEU None None > None 159 SER None None > None 160 VAL None None > None 161 PHE None None > None 162 ALA None None > None 163 PRO None None > None 164 HIS None None > None 165 LEU None None > > relax> angle_diff_frame() > RelaxWarning: No angles could be calculated for the spin ':1&:[EMAIL > PROTECTED]&@N'. > RelaxWarning: No angles could be calculated for the spin ':2&:[EMAIL > PROTECTED]&@N'. > RelaxWarning: No angles could be calculated for the spin ':9&:[EMAIL > PROTECTED]&@N'. > RelaxWarning: No angles could be calculated for the spin ':10&:[EMAIL > PROTECTED]&@N'. > RelaxWarning: No angles could be calculated for the spin ':13&:TYR'. > RelaxWarning: No angles could be calculated for the spin ':14&:ARG'. > RelaxWarning: No angles could be calculated for the spin ':15&:ARG'. > RelaxWarning: No angles could be calculated for the spin ':16&:ASN'. > RelaxWarning: No angles could be calculated for the spin ':17&:VAL'. > RelaxWarning: No angles could be calculated for the spin ':18&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':19&:ILE'. > RelaxWarning: No angles could be calculated for the spin ':20&:CYS'. > RelaxWarning: No angles could be calculated for the spin ':21&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':22&:MET'. > RelaxWarning: No angles could be calculated for the spin ':23&:ASN'. > RelaxWarning: No angles could be calculated for the spin ':24&:ASN'. > RelaxWarning: No angles could be calculated for the spin ':25&:ASP'. > RelaxWarning: No angles could be calculated for the spin ':26&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':27&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':28&:ILE'. > RelaxWarning: No angles could be calculated for the spin ':29&:PHE'. > RelaxWarning: No angles could be calculated for the spin ':30&:ALA'. > RelaxWarning: No angles could be calculated for the spin ':31&:ALA'. > RelaxWarning: No angles could be calculated for the spin ':32&:SER'. > RelaxWarning: No angles could be calculated for the spin ':33&:ARG'. > RelaxWarning: No angles could be calculated for the spin ':34&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':35&:ASP'. > RelaxWarning: No angles could be calculated for the spin ':36&:ILE'. > RelaxWarning: No angles could be calculated for the spin ':37&:PRO'. > RelaxWarning: No angles could be calculated for the spin ':38&:ASP'. > RelaxWarning: No angles could be calculated for the spin ':39&:ALA'. > RelaxWarning: No angles could be calculated for the spin ':40&:TRP'. > RelaxWarning: No angles could be calculated for the spin ':41&:GLN'. > RelaxWarning: No angles could be calculated for the spin ':42&:MET'. > RelaxWarning: No angles could be calculated for the spin ':43&:PRO'. > RelaxWarning: No angles could be calculated for the spin ':44&:GLN'. > RelaxWarning: No angles could be calculated for the spin ':45&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':46&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':47&:ILE'. > RelaxWarning: No angles could be calculated for the spin ':48&:ASP'. > RelaxWarning: No angles could be calculated for the spin ':49&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':50&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':51&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':52&:ASP'. > RelaxWarning: No angles could be calculated for the spin ':53&:PRO'. > RelaxWarning: No angles could be calculated for the spin ':54&:ARG'. > RelaxWarning: No angles could be calculated for the spin ':55&:ASN'. > RelaxWarning: No angles could be calculated for the spin ':56&:ALA'. > RelaxWarning: No angles could be calculated for the spin ':57&:ALA'. > RelaxWarning: No angles could be calculated for the spin ':58&:ILE'. > RelaxWarning: No angles could be calculated for the spin ':59&:ARG'. > RelaxWarning: No angles could be calculated for the spin ':60&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':61&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':62&:ARG'. > RelaxWarning: No angles could be calculated for the spin ':63&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':64&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':65&:THR'. > RelaxWarning: No angles could be calculated for the spin ':66&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':67&:VAL'. > RelaxWarning: No angles could be calculated for the spin ':68&:THR'. > RelaxWarning: No angles could be calculated for the spin ':69&:SER'. > RelaxWarning: No angles could be calculated for the spin ':70&:ALA'. > RelaxWarning: No angles could be calculated for the spin ':71&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':72&:VAL'. > RelaxWarning: No angles could be calculated for the spin ':73&:ILE'. > RelaxWarning: No angles could be calculated for the spin ':74&:ALA'. > RelaxWarning: No angles could be calculated for the spin ':75&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':76&:VAL'. > RelaxWarning: No angles could be calculated for the spin ':77&:PRO'. > RelaxWarning: No angles could be calculated for the spin ':78&:TYR'. > RelaxWarning: No angles could be calculated for the spin ':79&:TRP'. > RelaxWarning: No angles could be calculated for the spin ':80&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':81&:THR'. > RelaxWarning: No angles could be calculated for the spin ':82&:TYR'. > RelaxWarning: No angles could be calculated for the spin ':83&:ASP'. > RelaxWarning: No angles could be calculated for the spin ':84&:PHE'. > RelaxWarning: No angles could be calculated for the spin ':85&:PRO'. > RelaxWarning: No angles could be calculated for the spin ':86&:PRO'. > RelaxWarning: No angles could be calculated for the spin ':87&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':88&:VAL'. > RelaxWarning: No angles could be calculated for the spin ':89&:ARG'. > RelaxWarning: No angles could be calculated for the spin ':90&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':91&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':92&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':93&:ASN'. > RelaxWarning: No angles could be calculated for the spin ':94&:ILE'. > RelaxWarning: No angles could be calculated for the spin ':95&:GLN'. > RelaxWarning: No angles could be calculated for the spin ':96&:TRP'. > RelaxWarning: No angles could be calculated for the spin ':97&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':98&:SER'. > RelaxWarning: No angles could be calculated for the spin ':99&:ASP'. > RelaxWarning: No angles could be calculated for the spin ':100&:TRP'. > RelaxWarning: No angles could be calculated for the spin ':101&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':102&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':103&:GLN'. > RelaxWarning: No angles could be calculated for the spin ':104&:ALA'. > RelaxWarning: No angles could be calculated for the spin ':105&:GLN'. > RelaxWarning: No angles could be calculated for the spin ':106&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':107&:TRP'. > RelaxWarning: No angles could be calculated for the spin ':108&:PHE'. > RelaxWarning: No angles could be calculated for the spin ':109&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':110&:PHE'. > RelaxWarning: No angles could be calculated for the spin ':111&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':112&:PHE'. > RelaxWarning: No angles could be calculated for the spin ':113&:THR'. > RelaxWarning: No angles could be calculated for the spin ':114&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':115&:GLN'. > RelaxWarning: No angles could be calculated for the spin ':116&:ASP'. > RelaxWarning: No angles could be calculated for the spin ':117&:GLN'. > RelaxWarning: No angles could be calculated for the spin ':118&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':119&:ILE'. > RelaxWarning: No angles could be calculated for the spin ':120&:ASN'. > RelaxWarning: No angles could be calculated for the spin ':121&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':122&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':123&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':124&:ASP'. > RelaxWarning: No angles could be calculated for the spin ':125&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':126&:SER'. > RelaxWarning: No angles could be calculated for the spin ':127&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':128&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':129&:PRO'. > RelaxWarning: No angles could be calculated for the spin ':130&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':131&:PHE'. > RelaxWarning: No angles could be calculated for the spin ':132&:GLY'. > RelaxWarning: No angles could be calculated for the spin ':133&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':134&:TRP'. > RelaxWarning: No angles could be calculated for the spin ':135&:SER'. > RelaxWarning: No angles could be calculated for the spin ':136&:TRP'. > RelaxWarning: No angles could be calculated for the spin ':137&:VAL'. > RelaxWarning: No angles could be calculated for the spin ':138&:THR'. > RelaxWarning: No angles could be calculated for the spin ':139&:PRO'. > RelaxWarning: No angles could be calculated for the spin ':140&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':141&:GLN'. > RelaxWarning: No angles could be calculated for the spin ':142&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':143&:ILE'. > RelaxWarning: No angles could be calculated for the spin ':144&:ASP'. > RelaxWarning: No angles could be calculated for the spin ':145&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':146&:THR'. > RelaxWarning: No angles could be calculated for the spin ':147&:VAL'. > RelaxWarning: No angles could be calculated for the spin ':148&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':149&:PHE'. > RelaxWarning: No angles could be calculated for the spin ':150&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':151&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':152&:PRO'. > RelaxWarning: No angles could be calculated for the spin ':153&:VAL'. > RelaxWarning: No angles could be calculated for the spin ':154&:TYR'. > RelaxWarning: No angles could be calculated for the spin ':155&:LYS'. > RelaxWarning: No angles could be calculated for the spin ':156&:GLU'. > RelaxWarning: No angles could be calculated for the spin ':157&:VAL'. > RelaxWarning: No angles could be calculated for the spin ':158&:LEU'. > RelaxWarning: No angles could be calculated for the spin ':159&:SER'. > RelaxWarning: No angles could be calculated for the spin ':160&:VAL'. > RelaxWarning: No angles could be calculated for the spin ':161&:PHE'. > RelaxWarning: No angles could be calculated for the spin ':162&:ALA'. > RelaxWarning: No angles could be calculated for the spin ':163&:PRO'. > RelaxWarning: No angles could be calculated for the spin ':164&:HIS'. > RelaxWarning: No angles could be calculated for the spin ':165&:LEU'. > Class containing all the spin system specific data. > > > Objects: > element: 'N' > name: 'N' > num: 1 > pos: array([ 8.442, 10.188, 6.302]) > select: True > > Class containing all the spin system specific data. > > > Objects: > element: 'N' > name: 'N' > num: 11 > pos: array([ 5.613, 8.385, 7.943]) > select: True > > Class containing all the spin system specific data. > > > Objects: > alpha: 2.8102691247870468 > attached_atom: 'H' > element: 'N' > name: 'N' > num: 28 > pos: array([ 4.074, 6.099, 5.719]) > select: True > xh_vect: array([ 0.40899187, -0.80574458, 0.42837054]) > > Traceback (most recent call last): > File "/sw/lib/relax-py25/test_suite/system_tests/angles.py", line 104, in > test_angles > self.assertAlmostEqual(cdp.mol[0].res[i].spin[0].xh_vect[j], > xh_vects[i][j]) > AssertionError: 0.40899187042469931 != -1.6863286833629661e+272 within 7 > places > > ====================================================================== > FAIL: Constrained BFGS opt, backtracking line search {S2=0.970, te=2048, > Rex=0.149} > ---------------------------------------------------------------------- > > > > > > > _______________________________________________________ > > Reply to this item at: > > <http://gna.org/bugs/?12573> > > _______________________________________________ > Message sent via/by Gna! > http://gna.org/ > > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-devel mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-devel > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
