Dear Dr. Edward d'Auvergne,
Thank you very much for your email. As you suggested, when I editted
the py file in MS wordpad, the problem is solved, but calulation still
stopped somewhere. Attachment please find the py file and the log
file. Thank you very much.
With best regards,
Mengjun Xue
Quoting Edward d'Auvergne <edward.dauvergne@xxxxxxxxx>:
Hi,
The problem is in the bruker.read user functions. They must be on separate
lines! I will assume that this is not a mistake you made, but rather it is
from the program you are using. As you didn't specify, I will guess that
you made edits in MS Notepad. I would recommend MS Wordpad instead as this
handles the different newline definitions much better. Or you could use a
proper editor such as gvim, emacs, eclipse, idle, etc. I will close the
bug as invalid.
Cheers,
Edward
On Wednesday, 19 September 2012, <mengjun.xue@xxxxxxxxxxxxxxxxxxxx> wrote:
Dear Dr. Edward d Auvergne,
Attached please find the mf_multimodel.py, which opened and modified in a
window text file (basic text formatting). By the way, I sent the email to
relax-devel@xxxxxxx, not to relax-users@xxxxxxx, it is correct way ?
Thank you very much.
With best regards,
Mengjun Xue
Quoting Edward d Auvergne <NO-REPLY.INVALID-ADDRESS@xxxxxxx>:
Update of bug #20175 (project relax):
Status: None => Need Info
Assigned to: None => bugman
_______________________________________________________
Follow-up Comment #1:
Mengjun, could you attach the script you used as well to this report?
From
the log file, I can see that there is a formatting problem in your
script.
The bruker.read user functions are all located on the same line whereas
they
should be on separate lines.
This could be a typo, or it could be a problem with the newline
formatting
differences between MS Windows, GNU/Linux and Mac OS X. Which text
editor do
you use to edit your scripts?
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?20175>
_______________________________________________
Message sent via/by Gna!
http://gna.org/
relax 2.1.0
Molecular dynamics by NMR data analysis
Copyright (C) 2001-2006 Edward d'Auvergne
Copyright (C) 2006-2012 the relax development team
This is free software which you are welcome to modify and redistribute under
the conditions of the GNU General Public License (GPL). This program,
including all modules, is licensed under the GPL and comes with absolutely no
warranty. For details type 'GPL' within the relax prompt.
Assistance in using the relax prompt and scripting interface can be accessed
by
typing 'help' within the prompt.
Processor fabric: Uni-processor.
script = 'mf_multimodel.py'
----------------------------------------------------------------------------------------------------
###############################################################################
#
#
# Copyright (C) 2003-2012 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
# This program is free software: you can redistribute it and/or modify
#
# it under the terms of the GNU General Public License as published by
#
# the Free Software Foundation, either version 3 of the License, or
#
# (at your option) any later version.
#
#
#
# This program is distributed in the hope that it will be useful,
#
# but WITHOUT ANY WARRANTY; without even the implied warranty of
#
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
#
# GNU General Public License for more details.
#
#
#
# You should have received a copy of the GNU General Public License
#
# along with this program. If not, see <http://www.gnu.org/licenses/>.
#
#
#
###############################################################################
"""This script performs a model-free analysis for the models 'm0' to 'm9' (or
'tm0' to 'tm9')."""
# Set the data pipe names (also the names of preset model-free models).
#pipes = ['tm0', 'tm1', 'tm2', 'tm3', 'tm4', 'tm5', 'tm6', 'tm7', 'tm8',
'tm9']
pipes = ['m0', 'm1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9']
# Loop over the pipes.
for name in pipes:
# Create the data pipe.
pipe.create(name, 'mf')
# Load a PDB file.
structure.read_pdb(file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\tutorial_pdc\\tutorial_pdc\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
# Set up the 15N and 1H spins.
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
spin.isotope('15N', spin_id='@N')
spin.isotope('1H', spin_id='@H')
# Load the relaxation data.
bruker.read(ri_id='r1_600', file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\T1 demo.txt', dir=None)
bruker.read(ri_id='r2_600', file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\T2 demo.txt', dir=None)
bruker.read(ri_id='noe_600', file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\NOE demo.txt', dir=None)
# Set up the diffusion tensor.
diffusion_tensor.init(1e-8, fixed=True)
#diffusion_tensor.init((1e-8, 1.0, 60, 290), param_types=0,
spheroid_type='oblate', fixed=True)
# Generate the 1H spins for the magnetic dipole-dipole relaxation
interaction.
sequence.attach_protons()
# Define the magnetic dipole-dipole relaxation interaction.
dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
dipole_pair.set_dist(spin_id1='@N', spin_id2='@H', ave_dist=1.02 * 1e-10)
structure.get_pos('@N')
structure.get_pos('@H')
dipole_pair.unit_vectors()
# Define the chemical shift relaxation interaction.
value.set(-172 * 1e-6, 'csa', spin_id='@N')
# Select the model-free model.
model_free.select_model(model=name)
# Minimise.
grid_search(inc=11)
minimise('newton')
# Write the results.
results.write(file='results', force=True)
# Save the program state.
state.save('save', force=True)
----------------------------------------------------------------------------------------------------
relax> pipe.create(pipe_name='m0', pipe_type='mf', bundle=None)
relax> structure.read_pdb(file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\tutorial_pdc\\tutorial_pdc\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
Internal relax PDB parser.
Opening the file 'C:\\Documents and Settings\\Mengjun Xue\\Desktop\\Relax
bugs\\Relax\\tutorial_pdc\\tutorial_pdc\\1UBQ_H.pdb' for reading.
Adding molecule '1UBQ_H_mol1' to model None (from the original molecule
number 1 of model None)
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
1UBQ_H_mol1 1 MET 1 N
1UBQ_H_mol1 2 GLN 9 N
1UBQ_H_mol1 3 ILE 18 N
1UBQ_H_mol1 4 PHE 26 N
1UBQ_H_mol1 5 VAL 37 N
1UBQ_H_mol1 6 LYS 44 N
1UBQ_H_mol1 7 THR 53 N
1UBQ_H_mol1 8 LEU 60 N
1UBQ_H_mol1 9 THR 68 N
1UBQ_H_mol1 10 GLY 75 N
1UBQ_H_mol1 11 LYS 79 N
1UBQ_H_mol1 12 THR 88 N
1UBQ_H_mol1 13 ILE 95 N
1UBQ_H_mol1 14 THR 103 N
1UBQ_H_mol1 15 LEU 110 N
1UBQ_H_mol1 16 GLU 118 N
1UBQ_H_mol1 17 VAL 127 N
1UBQ_H_mol1 18 GLU 134 N
1UBQ_H_mol1 19 PRO 143 N
1UBQ_H_mol1 20 SER 150 N
1UBQ_H_mol1 21 ASP 156 N
1UBQ_H_mol1 22 THR 164 N
1UBQ_H_mol1 23 ILE 171 N
1UBQ_H_mol1 24 GLU 179 N
1UBQ_H_mol1 25 ASN 188 N
1UBQ_H_mol1 26 VAL 196 N
1UBQ_H_mol1 27 LYS 203 N
1UBQ_H_mol1 28 ALA 212 N
1UBQ_H_mol1 29 LYS 217 N
1UBQ_H_mol1 30 ILE 226 N
1UBQ_H_mol1 31 GLN 234 N
1UBQ_H_mol1 32 ASP 243 N
1UBQ_H_mol1 33 LYS 251 N
1UBQ_H_mol1 34 GLU 260 N
1UBQ_H_mol1 35 GLY 269 N
1UBQ_H_mol1 36 ILE 273 N
1UBQ_H_mol1 37 PRO 281 N
1UBQ_H_mol1 38 PRO 288 N
1UBQ_H_mol1 39 ASP 295 N
1UBQ_H_mol1 40 GLN 303 N
1UBQ_H_mol1 41 GLN 312 N
1UBQ_H_mol1 42 ARG 321 N
1UBQ_H_mol1 43 LEU 332 N
1UBQ_H_mol1 44 ILE 340 N
1UBQ_H_mol1 45 PHE 348 N
1UBQ_H_mol1 46 ALA 359 N
1UBQ_H_mol1 47 GLY 364 N
1UBQ_H_mol1 48 LYS 368 N
1UBQ_H_mol1 49 GLN 377 N
1UBQ_H_mol1 50 LEU 386 N
1UBQ_H_mol1 51 GLU 394 N
1UBQ_H_mol1 52 ASP 403 N
1UBQ_H_mol1 53 GLY 411 N
1UBQ_H_mol1 54 ARG 415 N
1UBQ_H_mol1 55 THR 426 N
1UBQ_H_mol1 56 LEU 433 N
1UBQ_H_mol1 57 SER 441 N
1UBQ_H_mol1 58 ASP 447 N
1UBQ_H_mol1 59 TYR 455 N
1UBQ_H_mol1 60 ASN 467 N
1UBQ_H_mol1 61 ILE 475 N
1UBQ_H_mol1 62 GLN 483 N
1UBQ_H_mol1 63 LYS 492 N
1UBQ_H_mol1 64 GLU 501 N
1UBQ_H_mol1 65 SER 510 N
1UBQ_H_mol1 66 THR 516 N
1UBQ_H_mol1 67 LEU 523 N
1UBQ_H_mol1 68 HIS 531 N
1UBQ_H_mol1 69 LEU 541 N
1UBQ_H_mol1 70 VAL 549 N
1UBQ_H_mol1 71 LEU 556 N
1UBQ_H_mol1 72 ARG 564 N
1UBQ_H_mol1 73 LEU 575 N
1UBQ_H_mol1 74 ARG 583 N
1UBQ_H_mol1 75 GLY 594 N
1UBQ_H_mol1 76 GLY 598 N
relax> structure.load_spins(spin_id='@H', ave_pos=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
1UBQ_H_mol1 2 GLN 0 H
1UBQ_H_mol1 3 ILE 0 H
1UBQ_H_mol1 4 PHE 0 H
1UBQ_H_mol1 5 VAL 0 H
1UBQ_H_mol1 6 LYS 0 H
1UBQ_H_mol1 7 THR 0 H
1UBQ_H_mol1 8 LEU 0 H
1UBQ_H_mol1 9 THR 0 H
1UBQ_H_mol1 10 GLY 0 H
1UBQ_H_mol1 11 LYS 0 H
1UBQ_H_mol1 12 THR 0 H
1UBQ_H_mol1 13 ILE 0 H
1UBQ_H_mol1 14 THR 0 H
1UBQ_H_mol1 15 LEU 0 H
1UBQ_H_mol1 16 GLU 0 H
1UBQ_H_mol1 17 VAL 0 H
1UBQ_H_mol1 18 GLU 0 H
1UBQ_H_mol1 20 SER 0 H
1UBQ_H_mol1 21 ASP 0 H
1UBQ_H_mol1 22 THR 0 H
1UBQ_H_mol1 23 ILE 0 H
1UBQ_H_mol1 24 GLU 0 H
1UBQ_H_mol1 25 ASN 0 H
1UBQ_H_mol1 26 VAL 0 H
1UBQ_H_mol1 27 LYS 0 H
1UBQ_H_mol1 28 ALA 0 H
1UBQ_H_mol1 29 LYS 0 H
1UBQ_H_mol1 30 ILE 0 H
1UBQ_H_mol1 31 GLN 0 H
1UBQ_H_mol1 32 ASP 0 H
1UBQ_H_mol1 33 LYS 0 H
1UBQ_H_mol1 34 GLU 0 H
1UBQ_H_mol1 35 GLY 0 H
1UBQ_H_mol1 36 ILE 0 H
1UBQ_H_mol1 39 ASP 0 H
1UBQ_H_mol1 40 GLN 0 H
1UBQ_H_mol1 41 GLN 0 H
1UBQ_H_mol1 42 ARG 0 H
1UBQ_H_mol1 43 LEU 0 H
1UBQ_H_mol1 44 ILE 0 H
1UBQ_H_mol1 45 PHE 0 H
1UBQ_H_mol1 46 ALA 0 H
1UBQ_H_mol1 47 GLY 0 H
1UBQ_H_mol1 48 LYS 0 H
1UBQ_H_mol1 49 GLN 0 H
1UBQ_H_mol1 50 LEU 0 H
1UBQ_H_mol1 51 GLU 0 H
1UBQ_H_mol1 52 ASP 0 H
1UBQ_H_mol1 53 GLY 0 H
1UBQ_H_mol1 54 ARG 0 H
1UBQ_H_mol1 55 THR 0 H
1UBQ_H_mol1 56 LEU 0 H
1UBQ_H_mol1 57 SER 0 H
1UBQ_H_mol1 58 ASP 0 H
1UBQ_H_mol1 59 TYR 0 H
1UBQ_H_mol1 60 ASN 0 H
1UBQ_H_mol1 61 ILE 0 H
1UBQ_H_mol1 62 GLN 0 H
1UBQ_H_mol1 63 LYS 0 H
1UBQ_H_mol1 64 GLU 0 H
1UBQ_H_mol1 65 SER 0 H
1UBQ_H_mol1 66 THR 0 H
1UBQ_H_mol1 67 LEU 0 H
1UBQ_H_mol1 68 HIS 0 H
1UBQ_H_mol1 69 LEU 0 H
1UBQ_H_mol1 70 VAL 0 H
1UBQ_H_mol1 71 LEU 0 H
1UBQ_H_mol1 72 ARG 0 H
1UBQ_H_mol1 73 LEU 0 H
1UBQ_H_mol1 74 ARG 0 H
1UBQ_H_mol1 75 GLY 0 H
1UBQ_H_mol1 76 GLY 0 H
relax> spin.isotope(isotope='15N', spin_id='@N', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H', force=False)
relax> bruker.read(ri_id='r1_600', file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\T1 demo.txt', dir=None)
Opening the file 'C:\\Documents and Settings\\Mengjun Xue\\Desktop\\Relax
bugs\\Relax\\T1 demo.txt' for reading.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:1@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:2@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:3@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:4@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:5@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:6@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:7@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:8@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:9@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:10@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:11@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:12@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:13@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:14@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:15@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:16@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:17@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:18@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:19@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:20@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:21@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:22@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:23@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:24@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:25@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:26@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:27@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:28@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:29@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:30@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:31@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:32@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:33@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:34@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:35@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:36@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:37@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:38@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:39@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:40@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:41@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:42@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:43@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:44@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:45@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:46@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:47@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:48@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:49@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:50@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:51@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:52@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:53@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:54@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:55@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:56@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:57@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:58@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:59@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:60@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:61@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:62@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:63@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:64@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:65@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:66@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:67@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:68@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:69@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:70@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:71@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:72@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:73@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:74@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:75@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@N' is
already set. Change the force flag to True to reset.
RelaxWarning: The nuclear isotope type of the spin '#1UBQ_H_mol1:76@H' is
already set. Change the force flag to True to reset.
RelaxWarning: The spin '#1UBQ_H_mol1:1@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:2@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:2@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:3@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:3@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:4@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:4@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:5@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:5@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:6@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:6@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:7@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:7@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:8@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:8@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:9@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:9@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:10@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:10@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:11@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:11@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:12@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:12@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:13@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:13@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:14@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:14@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:15@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:15@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:16@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:16@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:17@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:17@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:18@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:18@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:19@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:20@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:20@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:21@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:21@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:22@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:22@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:23@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:23@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:24@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:24@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:25@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:25@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:26@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:26@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:27@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:27@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:28@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:28@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:29@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:29@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:30@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:30@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:31@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:31@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:32@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:32@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:33@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:33@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:34@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:34@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:35@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:35@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:36@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:36@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:37@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:38@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:39@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:39@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:40@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:40@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:41@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:41@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:42@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:42@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:43@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:43@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:44@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:44@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:45@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:45@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:46@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:46@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:47@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:47@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:48@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:48@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:49@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:49@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:50@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:50@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:51@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:51@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:52@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:52@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:53@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:53@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:54@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:54@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:55@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:55@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:56@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:56@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:57@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:57@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:58@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:58@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:59@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:59@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:60@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:60@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:61@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:61@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:62@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:62@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:63@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:63@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:64@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:64@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:65@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:65@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:66@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:66@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:67@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:67@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:68@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:68@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:69@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:69@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:70@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:70@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:71@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:71@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:72@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:72@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:73@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:73@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:74@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:74@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:75@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:75@H' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:76@N' is already named. Set the force
flag to rename.
RelaxWarning: The spin '#1UBQ_H_mol1:76@H' is already named. Set the force
flag to rename.
RelaxError: The spin ID ':2' corresponds to more than a single spin in the
current data pipe.
###############################################################################
#
#
# Copyright (C) 2003-2012 Edward d'Auvergne
#
#
#
# This file is part of the program relax (http://www.nmr-relax.com).
#
#
#
# This program is free software: you can redistribute it and/or modify
#
# it under the terms of the GNU General Public License as published by
#
# the Free Software Foundation, either version 3 of the License, or
#
# (at your option) any later version.
#
#
#
# This program is distributed in the hope that it will be useful,
#
# but WITHOUT ANY WARRANTY; without even the implied warranty of
#
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
#
# GNU General Public License for more details.
#
#
#
# You should have received a copy of the GNU General Public License
#
# along with this program. If not, see <http://www.gnu.org/licenses/>.
#
#
#
###############################################################################
"""This script performs a model-free analysis for the models 'm0' to 'm9' (or
'tm0' to 'tm9')."""
# Set the data pipe names (also the names of preset model-free models).
#pipes = ['tm0', 'tm1', 'tm2', 'tm3', 'tm4', 'tm5', 'tm6', 'tm7', 'tm8',
'tm9']
pipes = ['m0', 'm1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9']
# Loop over the pipes.
for name in pipes:
# Create the data pipe.
pipe.create(name, 'mf')
# Load a PDB file.
structure.read_pdb(file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\tutorial_pdc\\tutorial_pdc\\1UBQ_H.pdb',
dir=None, read_mol=None, set_mol_name=None, read_model=None,
set_model_num=None, parser='internal')
# Set up the 15N and 1H spins.
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
spin.isotope('15N', spin_id='@N')
spin.isotope('1H', spin_id='@H')
# Load the relaxation data.
bruker.read(ri_id='r1_600', file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\T1 demo.txt', dir=None)
bruker.read(ri_id='r2_600', file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\T2 demo.txt', dir=None)
bruker.read(ri_id='noe_600', file='C:\\Documents and Settings\\Mengjun
Xue\\Desktop\\Relax bugs\\Relax\\NOE demo.txt', dir=None)
# Set up the diffusion tensor.
diffusion_tensor.init(1e-8, fixed=True)
#diffusion_tensor.init((1e-8, 1.0, 60, 290), param_types=0,
spheroid_type='oblate', fixed=True)
# Generate the 1H spins for the magnetic dipole-dipole relaxation
interaction.
sequence.attach_protons()
# Define the magnetic dipole-dipole relaxation interaction.
dipole_pair.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
dipole_pair.set_dist(spin_id1='@N', spin_id2='@H', ave_dist=1.02 * 1e-10)
structure.get_pos('@N')
structure.get_pos('@H')
dipole_pair.unit_vectors()
# Define the chemical shift relaxation interaction.
value.set(-172 * 1e-6, 'csa', spin_id='@N')
# Select the model-free model.
model_free.select_model(model=name)
# Minimise.
grid_search(inc=11)
minimise('newton')
# Write the results.
results.write(file='results', force=True)
# Save the program state.
state.save('save', force=True)
Re: [bug #20175] run mf_multimodel.py in relax (cmd)