


                                  relax repository checkout r20990
                     svn+ssh://bugman@svn.gna.org/svn/relax/branches/relax_disp

                              Molecular dynamics by NMR data analysis

                             Copyright (C) 2001-2006 Edward d'Auvergne
                         Copyright (C) 2006-2013 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 = 'catia.py'
----------------------------------------------------------------------------------------------------
"""Script for generating input files for CATIA and running CATIA.

To run:

$ ../../../../../relax --tee catia.log catia.py
"""

# Python module imports.
from os import sep

# relax module imports.
from status import Status; status = Status()


# Load the saved state.
data_path = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'Hansen'
state.load(data_path+sep+'r2eff_values')

# Set up the spin isotope information.
spin.isotope('15N')

# Generate the CATIA input files.
relax_disp.catia_input(dir='.', force=True)

# Execute CATIA.
relax_disp.catia_execute()
----------------------------------------------------------------------------------------------------

relax> state.load(state='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/Hansen/r2eff_values', dir=None, force=False)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/Hansen/r2eff_values.bz2' for reading.

relax> spin.isotope(isotope='15N', spin_id=None, force=False)

relax> relax_disp.catia_input(dir='.', force=True)
Opening the file './data_set_500.inp' for writing.
Opening the file './input_r2eff/spin_70_N_500.cpmg' for writing.
Opening the file './input_r2eff/spin_71_N_500.cpmg' for writing.
Opening the file './data_set_800.inp' for writing.
Opening the file './input_r2eff/spin_70_N_800.cpmg' for writing.
Opening the file './input_r2eff/spin_71_N_800.cpmg' for writing.
Opening the file './ParamGlobal.inp' for writing.
Opening the file './ParamSet1.inp' for writing.
Opening the file './Fit.catia' for writing.

relax> relax_disp.catia_execute(dir=None, binary='catia')
 * 
 *                         --- CATIA --- 
 *         (Cpmg, Antitrosy, and Trosy Intelligent Analysis)
 *                          Version 0.51p
 * 
 * Copyright 2007-2008 by D. Flemming Hansen (DFH)
 * All rights reserved.
 *
 * This software and  its related software and  documentation is provided 
 * 'as is' without express or implied warrenty. The author (DFH) makes no 
 * warrenties as to any matter  whatsoever  with  respect to the  program 
 * and the related software and documentation. In particular, any and all 
 * warranties of merchantability  and  fitness for any particular purpose 
 * are expressly excluded.
 *
 *                                         flemming@pound.med.utoronto.ca
 *
 *
 * If you use this  program to conduct academic  research you should cite 
 * the program as:
 * 
 * CATIA (Cpmg, Anti-trosy, and Trosy Intelligent Analysis)  version 0.51p
 * (2008); D. Flemming Hansen
 *
CATIA>CATIA>CATIA>CATIA>CATIA>CATIA> The parameters:R1iph_500 is required by the basisset Iph_7
 but is not provided for atom 70N
 please provide in the LocalParameter set
 Function FreePrecess_Iph_7()

 CATIA_ABORT has been called with error status: 1

