Hi Jimmy, I have just fixed a bug that I introduced with the multiple bond vector recent fixes. So if you have run 'svn up' between now and my previous mail, you will need to run this command again to get this fix.
Regards, Edward On 25 May 2012 09:59, Edward d'Auvergne <[email protected]> wrote: > Hi Jimmy, > > Thank you for that info, I can now clearly see the problem :) I have > modified the 1.3 relax line to catch this problem, so if you run 'svn > up' on your checked out copy and rerun the script, the error will be > much more informative. I have also modified the structure.vectors > user function so that you will be informed as to how many vectors this > reads in. > > Because of the problem, it would be appreciated if you could create a > massively truncated PDB and relaxation data files with script, and > attach it to your bug report (assuming this data still reproduces the > error). The problem, as indicated by the print out you sent, is > possibly a mal-formed PDB file. The following two relax print out > lines reveal this problem: > > Adding molecule 'rS2_mol1' to model None (from the original molecule > number 1 of model None) > Adding molecule 'rS2_mol2' to model None (from the original molecule > number 2 of model None) > > Without seeing the PDB file itself, it looks like your the file > contains two NMR models without the PDB 'MODEL' record within the > file. Is this the case? Alternatively it could be a perfectly fine > X-ray structure with two identical molecules within the unit cell. In > any case, if there is a truncated data set attached to the bug, I > could add this to the relax test suite and then build a better > solution around this. As the PDB format has incredibly abused across > the decades, being able to handle the entire PDB universe elegantly is > a very difficult problem. > > Cheers, > > Edward > > > > On 25 May 2012 05:34, James Nyirenda <[email protected]> wrote: >> Dear Edward, find the log file after i run the script dauvergne_protocol >> using my values >> Hope this helps you understand my problem about vectors. >> >> >> relax 1.3.16 >> >> 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 = 'dauvergne_protocol.py' >> ---------------------------------------------------------------------------------------------------- >> ############################################################################### >> # >> # >> # Copyright (C) 2004-2012 Edward >> d'Auvergne # >> # >> # >> # This file is part of the program >> relax. # >> # >> # >> # relax 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 2 of the License, >> or # >> # (at your option) any later >> version. # >> # >> # >> # relax 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 relax; if not, write to the Free >> Software # >> # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 >> USA # >> # >> # >> ############################################################################### >> >> """Script for black-box model-free analysis. >> >> This script is designed for those who appreciate black-boxes or those who >> appreciate complex code. Importantly data at multiple magnetic field >> strengths is essential for this analysis. The script will need to be >> heavily tailored to the molecule in question by changing the variables just >> below this documentation. If you would like to change how model-free >> analysis is performed, the code in the class Main can be changed as needed. >> For a description of object-oriented coding in python using classes, >> functions/methods, self, etc., see the python tutorial. >> >> If you have obtained this script without the program relax, please visit >> http://www.nmr-relax.com. >> >> >> References >> ========== >> >> The model-free optimisation methodology herein is that of: >> >> d'Auvergne, E. J. and Gooley, P. R. (2008b). Optimisation of NMR dynamic >> models II. A new methodology for the dual optimisation of the model-free >> parameters and the Brownian rotational diffusion tensor. J. Biomol. NMR, >> 40(2), 121-133 >> >> Other references for features of this script include model-free model >> selection using Akaike's Information Criterion: >> >> d'Auvergne, E. J. and Gooley, P. R. (2003). The use of model selection >> in the model-free analysis of protein dynamics. J. Biomol. NMR, 25(1), >> 25-39. >> >> The elimination of failed model-free models and Monte Carlo simulations: >> >> d'Auvergne, E. J. and Gooley, P. R. (2006). Model-free model >> elimination: A new step in the model-free dynamic analysis of NMR relaxation >> data. J. Biomol. NMR, 35(2), 117-135. >> >> Significant model-free optimisation improvements: >> >> d'Auvergne, E. J. and Gooley, P. R. (2008a). Optimisation of NMR dynamic >> models I. Minimisation algorithms and their performance within the >> model-free and Brownian rotational diffusion spaces. J. Biomol. NMR, 40(2), >> 107-109. >> >> Rather than searching for the lowest chi-squared value, this script searches >> for the model with the lowest AIC criterion. This complex multi-universe, >> multi-dimensional search is formulated using set theory as the universal >> solution: >> >> d'Auvergne, E. J. and Gooley, P. R. (2007). Set theory formulation of >> the model-free problem and the diffusion seeded model-free paradigm. 3(7), >> 483-494. >> >> The basic three references for the original and extended model-free theories >> are: >> >> Lipari, G. and Szabo, A. (1982a). Model-free approach to the >> interpretation of nuclear magnetic-resonance relaxation in macromolecules I. >> Theory and range of validity. J. Am. Chem. Soc., 104(17), 4546-4559. >> >> Lipari, G. and Szabo, A. (1982b). Model-free approach to the >> interpretation of nuclear magnetic-resonance relaxation in macromolecules >> II. Analysis of experimental results. J. Am. Chem. Soc., 104(17), 4559-4570. >> >> Clore, G. M., Szabo, A., Bax, A., Kay, L. E., Driscoll, P. C., and >> Gronenborn, A.M. (1990). Deviations from the simple 2-parameter model-free >> approach to the interpretation of N-15 nuclear magnetic-relaxation of >> proteins. J. Am. Chem. Soc., 112(12), 4989-4991. >> >> >> How to use this script >> ====================== >> >> The value of the variable DIFF_MODEL will determine the behaviour of this >> script. The five diffusion models used in this script are: >> >> Model I (MI) - Local tm. >> Model II (MII) - Sphere. >> Model III (MIII) - Prolate spheroid. >> Model IV (MIV) - Oblate spheroid. >> Model V (MV) - Ellipsoid. >> >> Model I must be optimised prior to any of the other diffusion models, while >> the Models II to V can be optimised in any order. To select the various >> models, set the variable DIFF_MODEL to the following strings: >> >> MI - 'local_tm' >> MII - 'sphere' >> MIII - 'prolate' >> MIV - 'oblate' >> MV - 'ellipsoid' >> >> This approach has the advantage of eliminating the need for an initial >> estimate of a global diffusion tensor and removing all the problems >> associated with the initial estimate. >> >> It is important that the number of parameters in a model does not exceed the >> number of relaxation data sets for that spin. If this is the case, the list >> of models in the MF_MODELS and LOCAL_TM_MODELS variables will need to be >> trimmed. >> >> >> Model I - Local tm >> ~~~~~~~~~~~~~~~~~~ >> >> This will optimise the diffusion model whereby all spin of the molecule have >> a local tm value, i.e. there is no global diffusion tensor. This model >> needs to be optimised prior to optimising any of the other diffusion >> models. Each spin is fitted to the multiple model-free models separately, >> where the parameter tm is included in each model. >> >> AIC model selection is used to select the models for each spin. >> >> >> Model II - Sphere >> ~~~~~~~~~~~~~~~~~ >> >> This will optimise the isotropic diffusion model. Multiple steps are >> required, an initial optimisation of the diffusion tensor, followed by a >> repetitive optimisation until convergence of the diffusion tensor. Each of >> these steps requires this script to be rerun. For the initial optimisation, >> which will be placed in the directory './sphere/init/', the following steps >> are used: >> >> The model-free models and parameter values for each spin are set to those of >> diffusion model MI. >> >> The local tm parameter is removed from the models. >> >> The model-free parameters are fixed and a global spherical diffusion tensor >> is minimised. >> >> >> For the repetitive optimisation, each minimisation is named from 'round_1' >> onwards. The initial 'round_1' optimisation will extract the diffusion >> tensor from the results file in './sphere/init/', and the results will be >> placed in the directory './sphere/round_1/'. Each successive round will >> take the diffusion tensor from the previous round. The following steps are >> used: >> >> The global diffusion tensor is fixed and the multiple model-free models are >> fitted to each spin. >> >> AIC model selection is used to select the models for each spin. >> >> All model-free and diffusion parameters are allowed to vary and a global >> optimisation of all parameters is carried out. >> >> >> Model III - Prolate spheroid >> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ >> >> The methods used are identical to those of diffusion model MII, except that >> an axially symmetric diffusion tensor with Da >= 0 is used. The base >> directory containing all the results is './prolate/'. >> >> >> Model IV - Oblate spheroid >> ~~~~~~~~~~~~~~~~~~~~~~~~~~ >> >> The methods used are identical to those of diffusion model MII, except that >> an axially symmetric diffusion tensor with Da <= 0 is used. The base >> directory containing all the results is './oblate/'. >> >> >> Model V - Ellipsoid >> ~~~~~~~~~~~~~~~~~~~ >> >> The methods used are identical to those of diffusion model MII, except that >> a fully anisotropic diffusion tensor is used (also known as rhombic or >> asymmetric diffusion). The base directory is './ellipsoid/'. >> >> >> >> Final run >> ~~~~~~~~~ >> >> Once all the diffusion models have converged, the final run can be >> executed. This is done by setting the variable DIFF_MODEL to 'final'. This >> consists of two steps, diffusion tensor model selection, and Monte Carlo >> simulations. Firstly AIC model selection is used to select between the >> diffusion tensor models. Monte Carlo simulations are then run solely on >> this selected diffusion model. Minimisation of the model is bypassed as it >> is assumed that the model is already fully optimised (if this is not the >> case the final run is not yet appropriate). >> >> The final black-box model-free results will be placed in the file >> 'final/results'. >> """ >> >> # Python module imports. >> from time import asctime, localtime >> >> # relax module imports. >> from auto_analyses.dauvergne_protocol import dAuvergne_protocol >> >> >> # Analysis variables. >> ##################### >> >> # The diffusion model. >> DIFF_MODEL = 'local_tm' >> >> # The model-free models. Do not change these unless absolutely necessary, >> the protocol is likely to fail if these are changed. >> MF_MODELS = ['m0', 'm1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9'] >> LOCAL_TM_MODELS = ['tm0', 'tm1', 'tm2', 'tm3', 'tm4', 'tm5', 'tm6', 'tm7', >> 'tm8', 'tm9'] >> >> # The grid search size (the number of increments per dimension). >> GRID_INC = 11 >> >> # The optimisation technique. >> MIN_ALGOR = 'newton' >> >> # The number of Monte Carlo simulations to be used for error analysis at the >> end of the analysis. >> MC_NUM = 500 >> >> # Automatic looping over all rounds until convergence (must be a boolean >> value of True or False). >> CONV_LOOP = True >> >> >> >> # Set up the data pipe. >> ####################### >> >> # The following sequence of user function calls can be changed as needed. >> >> # Create the data pipe. >> name = "mf (%s)" % asctime(localtime()) >> pipe.create(name, 'mf') >> >> # Load the sequence. >> sequence.read(file='noe.600.out', dir=None, mol_name_col=None, >> res_num_col=1, res_name_col=2, spin_num_col=None, spin_name_col=None) >> >> # Name the spins. >> spin.name(name='N') >> >> # Load the PDB file. >> structure.read_pdb('rS2.pdb') >> #structure.vectors(spin_id='@N', attached='H2', ave=False) >> #structure.vectors(spin_id='@N', attached='H5', ave=False) >> structure.vectors(spin_id='@N') >> #structure.vectors('H',spin_id='@N') >> structure.vectors(attached='H', spin_id='@N', ave=False , verbosity=1, >> unit=False) >> >> # Load spins >> #structure.load_spins(spin_id='@N', combine_models=False, ave_pos=False) >> >> # Set the spin name and then load the NH vectors. >> #spin.name(spin_id='@N', name='N') >> #structure.vectors(spin_id='@N', attached='H', ave=False ) >> >> >> # Load the relaxation data. >> relax_data.read(ri_id='R1_600', ri_type='R1', frq=600.03*1e6, >> file='r1.600.out', mol_name_col=None, res_num_col=1, res_name_col=2, >> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4) >> relax_data.read(ri_id='R2_600', ri_type='R2', frq=600.03*1e6, >> file='r2.600.out', mol_name_col=None, res_num_col=1, res_name_col=2, >> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4) >> relax_data.read(ri_id='NOE_600', ri_type='NOE', frq=600.03*1e6, >> file='noe.600.out', mol_name_col=None, res_num_col=1, res_name_col=2, >> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4) >> relax_data.read(ri_id='R1_700', ri_type='R1', frq=700.13*1e6, >> file='r1.700.out', mol_name_col=None, res_num_col=1, res_name_col=2, >> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4) >> relax_data.read(ri_id='R2_700', ri_type='R2', frq=700.13*1e6, >> file='r2.700.out', mol_name_col=None, res_num_col=1, res_name_col=2, >> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4) >> relax_data.read(ri_id='NOE_700', ri_type='NOE', frq=700.13*1e6, >> file='noe.700.out', mol_name_col=None, res_num_col=1, res_name_col=2, >> spin_num_col=None, spin_name_col=None, data_col=3, error_col=4) >> >> # Deselect spins to be excluded (including unresolved and specifically >> excluded spins). >> deselect.read(file='unresolved', dir=None, spin_id_col=None, >> mol_name_col=None, res_num_col=1, res_name_col=2, spin_num_col=None, >> spin_name_col=None, sep=None, spin_id=None, boolean='AND', change_all=False) >> deselect.read(file='exclude', spin_id_col=None) >> >> # Set the bond length, CSA values, heteronucleus type, and proton type. >> value.set(1.02 * 1e-10, 'r') >> value.set(-172 * 1e-6, 'csa') >> value.set('15N', 'heteronuc_type') >> value.set('1H', 'proton_type') >> >> >> >> # Execution. >> ############ >> >> # Do not change! >> dAuvergne_protocol(pipe_name=name, diff_model=DIFF_MODEL, >> mf_models=MF_MODELS, local_tm_models=LOCAL_TM_MODELS, grid_inc=GRID_INC, >> min_algor=MIN_ALGOR, mc_sim_num=MC_NUM, conv_loop=CONV_LOOP) >> >> ---------------------------------------------------------------------------------------------------- >> >> relax> pipe.create(pipe_name='mf (Fri May 25 12:23:11 2012)', >> pipe_type='mf') >> >> relax> sequence.read(file='noe.600.out', dir=None, spin_id_col=None, >> mol_name_col=None, res_num_col=1, res_name_col=2, spin_num_col=None, >> spin_name_col=None, sep=None, spin_id=None) >> Opening the file 'noe.600.out' for reading. >> >> >> >> relax> spin.name(spin_id=None, name='N', force=False) >> >> relax> structure.read_pdb(file='rS2.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 'rS2.pdb' for reading. >> Adding molecule 'rS2_mol1' to model None (from the original molecule number >> 1 of model None) >> Adding molecule 'rS2_mol2' to model None (from the original molecule number >> 2 of model None) >> >> relax> structure.vectors(attached='H', spin_id='@N', model=None, >> verbosity=1, ave=True, unit=True) >> Extracting vectors from the single model. >> Calculating the unit vectors. >> The attached atom is a proton. >> >> Extracted N-H vectors for ':1@N'. >> Extracted N-H vectors for ':2@N'. >> Extracted N-H vectors for ':6@N'. >> Extracted N-H vectors for ':7@N'. >> Extracted N-H vectors for ':8@N'. >> Extracted N-H vectors for ':9@N'. >> Extracted N-H vectors for ':10@N'. >> Extracted N-H vectors for ':11@N'. >> Extracted N-H vectors for ':12@N'. >> Extracted N-H vectors for ':13@N'. >> Extracted N-H vectors for ':14@N'. >> Extracted N-H vectors for ':15@N'. >> Extracted N-H vectors for ':16@N'. >> Extracted N-H vectors for ':18@N'. >> Extracted N-H vectors for ':19@N'. >> Extracted N-H vectors for ':20@N'. >> Extracted N-H vectors for ':21@N'. >> Extracted N-H vectors for ':22@N'. >> Extracted N-H vectors for ':23@N'. >> Extracted N-H vectors for ':25@N'. >> Extracted N-H vectors for ':26@N'. >> Extracted N-H vectors for ':27@N'. >> Extracted N-H vectors for ':28@N'. >> Extracted N-H vectors for ':30@N'. >> Extracted N-H vectors for ':31@N'. >> Extracted N-H vectors for ':32@N'. >> Extracted N-H vectors for ':33@N'. >> Extracted N-H vectors for ':34@N'. >> Extracted N-H vectors for ':35@N'. >> Extracted N-H vectors for ':36@N'. >> Extracted N-H vectors for ':38@N'. >> Extracted N-H vectors for ':39@N'. >> Extracted N-H vectors for ':40@N'. >> Extracted N-H vectors for ':41@N'. >> Extracted N-H vectors for ':42@N'. >> Extracted N-H vectors for ':43@N'. >> Extracted N-H vectors for ':44@N'. >> Extracted N-H vectors for ':45@N'. >> Extracted N-H vectors for ':46@N'. >> Extracted N-H vectors for ':47@N'. >> Extracted N-H vectors for ':48@N'. >> Extracted N-H vectors for ':49@N'. >> Extracted N-H vectors for ':50@N'. >> Extracted N-H vectors for ':51@N'. >> Extracted N-H vectors for ':57@N'. >> Extracted N-H vectors for ':58@N'. >> Extracted N-H vectors for ':60@N'. >> Extracted N-H vectors for ':61@N'. >> Extracted N-H vectors for ':62@N'. >> Extracted N-H vectors for ':63@N'. >> Extracted N-H vectors for ':64@N'. >> Extracted N-H vectors for ':65@N'. >> Extracted N-H vectors for ':67@N'. >> Extracted N-H vectors for ':69@N'. >> Extracted N-H vectors for ':70@N'. >> Extracted N-H vectors for ':71@N'. >> Extracted N-H vectors for ':73@N'. >> Extracted N-H vectors for ':74@N'. >> Extracted N-H vectors for ':75@N'. >> Extracted N-H vectors for ':76@N'. >> Extracted N-H vectors for ':77@N'. >> Extracted N-H vectors for ':78@N'. >> Extracted N-H vectors for ':79@N'. >> Extracted N-H vectors for ':80@N'. >> Extracted N-H vectors for ':81@N'. >> Extracted N-H vectors for ':82@N'. >> Extracted N-H vectors for ':83@N'. >> Extracted N-H vectors for ':84@N'. >> Extracted N-H vectors for ':85@N'. >> Extracted N-H vectors for ':86@N'. >> Extracted N-H vectors for ':87@N'. >> Extracted N-H vectors for ':88@N'. >> Extracted N-H vectors for ':89@N'. >> Extracted N-H vectors for ':90@N'. >> Extracted N-H vectors for ':91@N'. >> Extracted N-H vectors for ':92@N'. >> Extracted N-H vectors for ':93@N'. >> Extracted N-H vectors for ':94@N'. >> Extracted N-H vectors for ':98@N'. >> Extracted N-H vectors for ':99@N'. >> Extracted N-H vectors for ':102@N'. >> Extracted N-H vectors for ':103@N'. >> Extracted N-H vectors for ':105@N'. >> Extracted N-H vectors for ':107@N'. >> Extracted N-H vectors for ':108@N'. >> Extracted N-H vectors for ':109@N'. >> Extracted N-H vectors for ':110@N'. >> Extracted N-H vectors for ':111@N'. >> Extracted N-H vectors for ':112@N'. >> Extracted N-H vectors for ':113@N'. >> Extracted N-H vectors for ':114@N'. >> Extracted N-H vectors for ':116@N'. >> Extracted N-H vectors for ':117@N'. >> Extracted N-H vectors for ':118@N'. >> Extracted N-H vectors for ':119@N'. >> Extracted N-H vectors for ':121@N'. >> Extracted N-H vectors for ':123@N'. >> Extracted N-H vectors for ':124@N'. >> Extracted N-H vectors for ':125@N'. >> Extracted N-H vectors for ':126@N'. >> Extracted N-H vectors for ':127@N'. >> Extracted N-H vectors for ':128@N'. >> Extracted N-H vectors for ':129@N'. >> Extracted N-H vectors for ':130@N'. >> Extracted N-H vectors for ':132@N'. >> Extracted N-H vectors for ':133@N'. >> Extracted N-H vectors for ':134@N'. >> Extracted N-H vectors for ':135@N'. >> Extracted N-H vectors for ':136@N'. >> Extracted N-H vectors for ':137@N'. >> Extracted N-H vectors for ':138@N'. >> Extracted N-H vectors for ':139@N'. >> Extracted N-H vectors for ':140@N'. >> Extracted N-H vectors for ':141@N'. >> Extracted N-H vectors for ':142@N'. >> Extracted N-H vectors for ':144@N'. >> Extracted N-H vectors for ':145@N'. >> Extracted N-H vectors for ':146@N'. >> Extracted N-H vectors for ':147@N'. >> Extracted N-H vectors for ':148@N'. >> Extracted N-H vectors for ':149@N'. >> Extracted N-H vectors for ':150@N'. >> Extracted N-H vectors for ':152@N'. >> Extracted N-H vectors for ':153@N'. >> Extracted N-H vectors for ':154@N'. >> Extracted N-H vectors for ':155@N'. >> Extracted N-H vectors for ':156@N'. >> Extracted N-H vectors for ':157@N'. >> Extracted N-H vectors for ':158@N'. >> Extracted N-H vectors for ':159@N'. >> Extracted N-H vectors for ':160@N'. >> Extracted N-H vectors for ':161@N'. >> >> relax> structure.vectors(attached='H', spin_id='@N', model=None, >> verbosity=1, ave=False, unit=False) >> Extracting vectors from the single model. >> The attached atom is a proton. >> >> RelaxWarning: The bond vector for the spin ':1@N' already exists. >> RelaxWarning: The bond vector for the spin ':2@N' already exists. >> RelaxWarning: The bond vector for the spin ':6@N' already exists. >> RelaxWarning: The bond vector for the spin ':7@N' already exists. >> RelaxWarning: The bond vector for the spin ':8@N' already exists. >> RelaxWarning: The bond vector for the spin ':9@N' already exists. >> RelaxWarning: The bond vector for the spin ':10@N' already exists. >> RelaxWarning: The bond vector for the spin ':11@N' already exists. >> RelaxWarning: The bond vector for the spin ':12@N' already exists. >> RelaxWarning: The bond vector for the spin ':13@N' already exists. >> RelaxWarning: The bond vector for the spin ':14@N' already exists. >> RelaxWarning: The bond vector for the spin ':15@N' already exists. >> RelaxWarning: The bond vector for the spin ':16@N' already exists. >> RelaxWarning: The bond vector for the spin ':18@N' already exists. >> RelaxWarning: The bond vector for the spin ':19@N' already exists. >> RelaxWarning: The bond vector for the spin ':20@N' already exists. >> RelaxWarning: The bond vector for the spin ':21@N' already exists. >> RelaxWarning: The bond vector for the spin ':22@N' already exists. >> RelaxWarning: The bond vector for the spin ':23@N' already exists. >> RelaxWarning: The bond vector for the spin ':25@N' already exists. >> RelaxWarning: The bond vector for the spin ':26@N' already exists. >> RelaxWarning: The bond vector for the spin ':27@N' already exists. >> RelaxWarning: The bond vector for the spin ':28@N' already exists. >> RelaxWarning: The bond vector for the spin ':30@N' already exists. >> RelaxWarning: The bond vector for the spin ':31@N' already exists. >> RelaxWarning: The bond vector for the spin ':32@N' already exists. >> RelaxWarning: The bond vector for the spin ':33@N' already exists. >> RelaxWarning: The bond vector for the spin ':34@N' already exists. >> RelaxWarning: The bond vector for the spin ':35@N' already exists. >> RelaxWarning: The bond vector for the spin ':36@N' already exists. >> RelaxWarning: The bond vector for the spin ':38@N' already exists. >> RelaxWarning: The bond vector for the spin ':39@N' already exists. >> RelaxWarning: The bond vector for the spin ':40@N' already exists. >> RelaxWarning: The bond vector for the spin ':41@N' already exists. >> RelaxWarning: The bond vector for the spin ':42@N' already exists. >> RelaxWarning: The bond vector for the spin ':43@N' already exists. >> RelaxWarning: The bond vector for the spin ':44@N' already exists. >> RelaxWarning: The bond vector for the spin ':45@N' already exists. >> RelaxWarning: The bond vector for the spin ':46@N' already exists. >> RelaxWarning: The bond vector for the spin ':47@N' already exists. >> RelaxWarning: The bond vector for the spin ':48@N' already exists. >> RelaxWarning: The bond vector for the spin ':49@N' already exists. >> RelaxWarning: The bond vector for the spin ':50@N' already exists. >> RelaxWarning: The bond vector for the spin ':51@N' already exists. >> RelaxWarning: The bond vector for the spin ':57@N' already exists. >> RelaxWarning: The bond vector for the spin ':58@N' already exists. >> RelaxWarning: The bond vector for the spin ':60@N' already exists. >> RelaxWarning: The bond vector for the spin ':61@N' already exists. >> RelaxWarning: The bond vector for the spin ':62@N' already exists. >> RelaxWarning: The bond vector for the spin ':63@N' already exists. >> RelaxWarning: The bond vector for the spin ':64@N' already exists. >> RelaxWarning: The bond vector for the spin ':65@N' already exists. >> RelaxWarning: The bond vector for the spin ':67@N' already exists. >> RelaxWarning: The bond vector for the spin ':69@N' already exists. >> RelaxWarning: The bond vector for the spin ':70@N' already exists. >> RelaxWarning: The bond vector for the spin ':71@N' already exists. >> RelaxWarning: The bond vector for the spin ':73@N' already exists. >> RelaxWarning: The bond vector for the spin ':74@N' already exists. >> RelaxWarning: The bond vector for the spin ':75@N' already exists. >> RelaxWarning: The bond vector for the spin ':76@N' already exists. >> RelaxWarning: The bond vector for the spin ':77@N' already exists. >> RelaxWarning: The bond vector for the spin ':78@N' already exists. >> RelaxWarning: The bond vector for the spin ':79@N' already exists. >> RelaxWarning: The bond vector for the spin ':80@N' already exists. >> RelaxWarning: The bond vector for the spin ':81@N' already exists. >> RelaxWarning: The bond vector for the spin ':82@N' already exists. >> RelaxWarning: The bond vector for the spin ':83@N' already exists. >> RelaxWarning: The bond vector for the spin ':84@N' already exists. >> RelaxWarning: The bond vector for the spin ':85@N' already exists. >> RelaxWarning: The bond vector for the spin ':86@N' already exists. >> RelaxWarning: The bond vector for the spin ':87@N' already exists. >> RelaxWarning: The bond vector for the spin ':88@N' already exists. >> RelaxWarning: The bond vector for the spin ':89@N' already exists. >> RelaxWarning: The bond vector for the spin ':90@N' already exists. >> RelaxWarning: The bond vector for the spin ':91@N' already exists. >> RelaxWarning: The bond vector for the spin ':92@N' already exists. >> RelaxWarning: The bond vector for the spin ':93@N' already exists. >> RelaxWarning: The bond vector for the spin ':94@N' already exists. >> RelaxWarning: The bond vector for the spin ':98@N' already exists. >> RelaxWarning: The bond vector for the spin ':99@N' already exists. >> RelaxWarning: The bond vector for the spin ':102@N' already exists. >> RelaxWarning: The bond vector for the spin ':103@N' already exists. >> RelaxWarning: The bond vector for the spin ':105@N' already exists. >> RelaxWarning: The bond vector for the spin ':107@N' already exists. >> RelaxWarning: The bond vector for the spin ':108@N' already exists. >> RelaxWarning: The bond vector for the spin ':109@N' already exists. >> RelaxWarning: The bond vector for the spin ':110@N' already exists. >> RelaxWarning: The bond vector for the spin ':111@N' already exists. >> RelaxWarning: The bond vector for the spin ':112@N' already exists. >> RelaxWarning: The bond vector for the spin ':113@N' already exists. >> RelaxWarning: The bond vector for the spin ':114@N' already exists. >> RelaxWarning: The bond vector for the spin ':116@N' already exists. >> RelaxWarning: The bond vector for the spin ':117@N' already exists. >> RelaxWarning: The bond vector for the spin ':118@N' already exists. >> RelaxWarning: The bond vector for the spin ':119@N' already exists. >> RelaxWarning: The bond vector for the spin ':121@N' already exists. >> RelaxWarning: The bond vector for the spin ':123@N' already exists. >> RelaxWarning: The bond vector for the spin ':124@N' already exists. >> RelaxWarning: The bond vector for the spin ':125@N' already exists. >> RelaxWarning: The bond vector for the spin ':126@N' already exists. >> RelaxWarning: The bond vector for the spin ':127@N' already exists. >> RelaxWarning: The bond vector for the spin ':128@N' already exists. >> RelaxWarning: The bond vector for the spin ':129@N' already exists. >> RelaxWarning: The bond vector for the spin ':130@N' already exists. >> RelaxWarning: The bond vector for the spin ':132@N' already exists. >> RelaxWarning: The bond vector for the spin ':133@N' already exists. >> RelaxWarning: The bond vector for the spin ':134@N' already exists. >> RelaxWarning: The bond vector for the spin ':135@N' already exists. >> RelaxWarning: The bond vector for the spin ':136@N' already exists. >> RelaxWarning: The bond vector for the spin ':137@N' already exists. >> RelaxWarning: The bond vector for the spin ':138@N' already exists. >> RelaxWarning: The bond vector for the spin ':139@N' already exists. >> RelaxWarning: The bond vector for the spin ':140@N' already exists. >> RelaxWarning: The bond vector for the spin ':141@N' already exists. >> RelaxWarning: The bond vector for the spin ':142@N' already exists. >> RelaxWarning: The bond vector for the spin ':144@N' already exists. >> RelaxWarning: The bond vector for the spin ':145@N' already exists. >> RelaxWarning: The bond vector for the spin ':146@N' already exists. >> RelaxWarning: The bond vector for the spin ':147@N' already exists. >> RelaxWarning: The bond vector for the spin ':148@N' already exists. >> RelaxWarning: The bond vector for the spin ':149@N' already exists. >> RelaxWarning: The bond vector for the spin ':150@N' already exists. >> RelaxWarning: The bond vector for the spin ':152@N' already exists. >> RelaxWarning: The bond vector for the spin ':153@N' already exists. >> RelaxWarning: The bond vector for the spin ':154@N' already exists. >> RelaxWarning: The bond vector for the spin ':155@N' already exists. >> RelaxWarning: The bond vector for the spin ':156@N' already exists. >> RelaxWarning: The bond vector for the spin ':157@N' already exists. >> RelaxWarning: The bond vector for the spin ':158@N' already exists. >> RelaxWarning: The bond vector for the spin ':159@N' already exists. >> RelaxWarning: The bond vector for the spin ':160@N' already exists. >> RelaxWarning: The bond vector for the spin ':161@N' already exists. >> RelaxError: No vectors could be extracted. >> >> >> >> Regards >> Jimmy >> >> _______________________________________________ >> relax (http://www.nmr-relax.com) >> >> This is the relax-users 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-users >> _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users 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-users
