Hi, For this change, you have hardcoded the loading of @N spins - this is not acceptable. To fix this, please add the 'load_spin_ids=None' argument to the function and then have the GUI pass in the correct spin name.
Cheers, Edward On 27 July 2010 03:46, <[email protected]> wrote: > Author: michaelbieri > Date: Tue Jul 27 03:46:13 2010 > New Revision: 11347 > > URL: http://svn.gna.org/viewcvs/relax?rev=11347&view=rev > Log: > Sequence can be read from PDB file. > > Modified: > branches/bieri_gui/auto_analyses/relax_fit.py > > Modified: branches/bieri_gui/auto_analyses/relax_fit.py > URL: > http://svn.gna.org/viewcvs/relax/branches/bieri_gui/auto_analyses/relax_fit.py?rev=11347&r1=11346&r2=11347&view=diff > ============================================================================== > --- branches/bieri_gui/auto_analyses/relax_fit.py (original) > +++ branches/bieri_gui/auto_analyses/relax_fit.py Tue Jul 27 03:46:13 2010 > @@ -29,7 +29,7 @@ > > > class Relax_fit: > - def __init__(self, filename='rx', pipe_name='rx', seq_args=None, > file_names=None, relax_times=None, view_plots=True, int_method='height', > mc_num=500): > + def __init__(self, filename='rx', pipe_name='rx', seq_args=None, > file_names=None, relax_times=None, pdb_file=None, view_plots=True, > int_method='height', mc_num=500): > """Perform relaxation curve fitting. > > @keyword filename: Name of the output file. > @@ -42,6 +42,8 @@ > @type file_names: list of str > @keyword relax_times: The list of relaxation times corresponding to > file_names. These two lists must be of the same size. > @type relax_times: list of float > + �...@keyword pdb_file: Name of the PDB file. > + �...@type pdb_file: str > @keyword view_plots: Flag to automatically viu grace plots after > calculation. > @type view_plots: boolean > @keyword int_method: The integration method, one of 'height', > 'point sum' or 'other'. > @@ -56,6 +58,7 @@ > self.seq_args = seq_args > self.file_names = file_names > self.relax_times = relax_times > + self.pdb_file = pdb_file > self.view_plots = view_plots > self.int_method = int_method > self.mc_num = mc_num > @@ -79,7 +82,12 @@ > self.interpreter.pipe.create(self.pipe_name, 'relax_fit') > > # Load the sequence. > - self.interpreter.sequence.read(file=self.seq_args[0], > dir=self.seq_args[1], mol_name_col=self.seq_args[2], > res_num_col=self.seq_args[3], res_name_col=self.seq_args[4], > spin_num_col=self.seq_args[5], spin_name_col=self.seq_args[6], > sep=self.seq_args[7]) > + if self.pdb_file: # load PDB File > + self.interpreter.structure.read_pdb(self.pdb_file) > + generic_fns.structure.main.load_spins(spin_id='@N') > + > + else: > + self.interpreter.sequence.read(file=self.seq_args[0], > dir=self.seq_args[1], mol_name_col=self.seq_args[2], > res_num_col=self.seq_args[3], res_name_col=self.seq_args[4], > spin_num_col=self.seq_args[5], spin_name_col=self.seq_args[6], > sep=self.seq_args[7]) > > # Loop over the spectra. > for i in xrange(len(self.file_names)): > > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-commits 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-commits > _______________________________________________ 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
