Author: bugman
Date: Thu Sep 12 18:39:21 2013
New Revision: 20990
URL: http://svn.gna.org/viewcvs/relax?rev=20990&view=rev
Log:
Started to create the relax_disp.catia_input user function.
The frontend has been written and a stub of a function for the backend. The
new
specific_analyses.relax_disp.catia module has been created for this.
Added:
branches/relax_disp/specific_analyses/relax_disp/catia.py
Modified:
branches/relax_disp/specific_analyses/relax_disp/__init__.py
branches/relax_disp/user_functions/relax_disp.py
Modified: branches/relax_disp/specific_analyses/relax_disp/__init__.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/__init__.py?rev=20990&r1=20989&r2=20990&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/__init__.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/__init__.py Thu Sep 12
18:39:21 2013
@@ -26,6 +26,7 @@
# The available modules.
__all__ = [
'api',
+ 'catia',
'checks',
'cpmgfit',
'disp_data',
Added: branches/relax_disp/specific_analyses/relax_disp/catia.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/catia.py?rev=20990&view=auto
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/catia.py (added)
+++ branches/relax_disp/specific_analyses/relax_disp/catia.py Thu Sep 12
18:39:21 2013
@@ -1,0 +1,51 @@
+###############################################################################
+#
#
+# Copyright (C) 2013 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/>.
#
+#
#
+###############################################################################
+
+# Module docstring.
+"""Functions for interfacing with Flemming Hansen's CATIA program."""
+
+# relax module imports.
+from lib.io import mkdir_nofail
+from pipe_control import pipes
+from pipe_control.mol_res_spin import check_mol_res_spin_data
+from specific_analyses.relax_disp.checks import check_model_type,
check_spectra_id_setup
+
+
+def catia_input(file='Fit.catia', dir=None, force=False):
+ """Create the CATIA input files.
+
+ @keyword file: The main CATIA execution file.
+ @type file: str
+ @keyword dir: The optional directory to place the files into. If
None, then the files will be placed into the current directory.
+ @type dir: str or None
+ @keyword force: A flag which if True will cause all pre-existing
files to be overwritten.
+ @type force: bool
+ """
+
+ # Data checks.
+ pipes.test()
+ check_mol_res_spin_data()
+ check_spectra_id_setup()
+ check_model_type()
+
+ # Directory creation.
+ if dir != None:
+ mkdir_nofail(dir, verbosity=0)
Modified: branches/relax_disp/user_functions/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/user_functions/relax_disp.py?rev=20990&r1=20989&r2=20990&view=diff
==============================================================================
--- branches/relax_disp/user_functions/relax_disp.py (original)
+++ branches/relax_disp/user_functions/relax_disp.py Thu Sep 12 18:39:21 2013
@@ -36,6 +36,7 @@
from graphics import ANALYSIS_IMAGE_PATH, WIZARD_IMAGE_PATH
from pipe_control import pipes, spectrum
from pipe_control.mol_res_spin import get_spin_ids
+from specific_analyses.relax_disp.catia import catia_input
from specific_analyses.relax_disp.cpmgfit import cpmgfit_execute,
cpmgfit_input
from specific_analyses.relax_disp.disp_data import cpmg_frq, exp_type,
plot_disp_curves, plot_exp_curves, relax_time, spin_lock_field,
spin_lock_offset
from specific_analyses.relax_disp.nessy import nessy_input
@@ -52,6 +53,36 @@
uf_class.title = "Class for relaxation curve fitting."
uf_class.menu_text = "&relax_disp"
uf_class.gui_icon = "relax.relax_disp"
+
+
+# The relax_disp.catia_input user function.
+uf = uf_info.add_uf('relax_disp.catia_input')
+uf.title = "Create the input files for Flemming Hansen's CATIA program."
+uf.title_short = "CATIA input file creation."
+uf.add_keyarg(
+ name = "dir",
+ default = "catia",
+ py_type = "str",
+ arg_type = "dir sel",
+ desc_short = "directory name",
+ desc = "The directory to place the CATIA input files, output directory,
etc.",
+ can_be_none = True
+)
+uf.add_keyarg(
+ name = "force",
+ default = False,
+ py_type = "bool",
+ desc_short = "force flag",
+ desc = "A flag which if set to True will cause the files to be
overwritten if they already exist."
+)
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This will create all of the input file required
for CATIA as well as the CATIA results output directory.")
+uf.backend = catia_input
+uf.menu_text = "&catia_input"
+uf.wizard_size = (800, 600)
+uf.wizard_apply_button = False
+uf.wizard_image = ANALYSIS_IMAGE_PATH + 'relax_disp_200x200.png'
# The relax_disp.cluster user function.
r20990 - in /branches/relax_disp: specific_analyses/relax_disp/ user_functions/