Author: bugman
Date: Wed Apr 16 14:39:31 2008
New Revision: 5750
URL: http://svn.gna.org/viewcvs/relax?rev=5750&view=rev
Log:
Converted the class methods into module functions.
Modified:
1.3/opendx/opendx.py
Modified: 1.3/opendx/opendx.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/opendx/opendx.py?rev=5750&r1=5749&r2=5750&view=diff
==============================================================================
--- 1.3/opendx/opendx.py (original)
+++ 1.3/opendx/opendx.py Wed Apr 16 14:39:31 2008
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2003-2005, 2007 Edward d'Auvergne
#
+# Copyright (C) 2003-2005, 2007-2008 Edward d'Auvergne
#
#
#
# This file is part of the program relax.
#
#
#
@@ -30,58 +30,45 @@
from relax_errors import RelaxError, RelaxNoResError
+def map(run=None, params=None, map_type='Iso3D', res_num=None, inc=20,
lower=None, upper=None, axis_incs=10, file="map", dir="dx", point=None,
point_file="point", remap=None):
+ """Function for mapping the given space and creating OpenDX files."""
+
+ # Residue index.
+ index = None
+ if res_num:
+ for i in xrange(len(relax_data_store.res[run])):
+ if relax_data_store.res[run][i].num == res_num:
+ index = i
+ break
+ if index == None:
+ raise RelaxNoResError, res_num
+
+ # Space type.
+ if search("^[Ii]so3[Dd]", map_type):
+ if len(params) != 3:
+ raise RelaxError, "The 3D isosurface map requires a 3 parameter
model."
+
+ # Create the map.
+ self.iso3d.map_space(run, params, res_num, index, inc, lower, upper,
axis_incs, file, dir, point, point_file, remap)
+ else:
+ raise RelaxError, "The map type '" + map_type + "' is not supported."
-class OpenDX:
- def __init__(self, relax):
- """Class containting the function for OpenDX."""
+def run(file="map", dir="dx", dx_exe="dx", vp_exec=1):
+ """Function for running OpenDX."""
- # Place the program class structure under self.relax
- self.relax = relax
+ # Text for changing to the directory dir.
+ dir_text = ""
+ if dir != None:
+ dir_text = " -directory " + dir
- # Set up all the classes.
- self.iso3d = Iso3D(relax)
+ # Text for executing OpenDX.
+ execute_text = ""
+ if vp_exec:
+ execute_text = " -execute"
+ # Test the binary file string corresponds to a valid executable.
+ self.relax.IO.test_binary(dx_exe)
- def map(self, run=None, params=None, map_type='Iso3D', res_num=None,
inc=20, lower=None, upper=None, axis_incs=10, file="map", dir="dx",
point=None, point_file="point", remap=None):
- """Function for mapping the given space and creating OpenDX files."""
-
- # Residue index.
- index = None
- if res_num:
- for i in xrange(len(relax_data_store.res[run])):
- if relax_data_store.res[run][i].num == res_num:
- index = i
- break
- if index == None:
- raise RelaxNoResError, res_num
-
- # Space type.
- if search("^[Ii]so3[Dd]", map_type):
- if len(params) != 3:
- raise RelaxError, "The 3D isosurface map requires a 3
parameter model."
-
- # Create the map.
- self.iso3d.map_space(run, params, res_num, index, inc, lower,
upper, axis_incs, file, dir, point, point_file, remap)
- else:
- raise RelaxError, "The map type '" + map_type + "' is not
supported."
-
-
- def run(self, file="map", dir="dx", dx_exe="dx", vp_exec=1):
- """Function for running OpenDX."""
-
- # Text for changing to the directory dir.
- dir_text = ""
- if dir != None:
- dir_text = " -directory " + dir
-
- # Text for executing OpenDX.
- execute_text = ""
- if vp_exec:
- execute_text = " -execute"
-
- # Test the binary file string corresponds to a valid executable.
- self.relax.IO.test_binary(dx_exe)
-
- # Run OpenDX.
- system(dx_exe + dir_text + " -program " + file + ".net" +
execute_text + " &")
+ # Run OpenDX.
+ system(dx_exe + dir_text + " -program " + file + ".net" + execute_text +
" &")
r5750 - /1.3/opendx/opendx.py