r16936 - /branches/interatomic/user_functions/dipole_pair.py -- June 18, 2012 - 17:27

Author: bugman
Date: Mon Jun 18 17:27:16 2012
New Revision: 16936

URL: http://svn.gna.org/viewcvs/relax?rev=16936&view=rev
Log:
Created the dipole_pair.read_dist user function definitions.

This new user function is for simplifying the loading of many different 
interatomic distances into
relax.


Modified:
    branches/interatomic/user_functions/dipole_pair.py

Modified: branches/interatomic/user_functions/dipole_pair.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/user_functions/dipole_pair.py?rev=16936&r1=16935&r2=16936&view=diff
==============================================================================
--- branches/interatomic/user_functions/dipole_pair.py (original)
+++ branches/interatomic/user_functions/dipole_pair.py Mon Jun 18 17:27:16 
2012
@@ -52,7 +52,7 @@
     py_type = "str",
     arg_type = "spin ID",
     desc_short = "first spin ID string",
-    desc = "The spin identification string for the first spin of the dipolar 
pair."
+    desc = "The spin identification string for the first spin of the dipole 
pair."
 )
 uf.add_keyarg(
     name = "spin_id2",
@@ -60,7 +60,7 @@
     py_type = "str",
     arg_type = "spin ID",
     desc_short = "second spin ID string",
-    desc = "The spin identification string for the second spin of the 
dipolar pair."
+    desc = "The spin identification string for the second spin of the dipole 
pair."
 )
 uf.add_keyarg(
     name = "direct_bond",
@@ -86,17 +86,88 @@
 uf.wizard_image = WIZARD_IMAGE_PATH + 'dipole_pair' + sep + 
'NH_dipole_pair.png'
 
 
+# The dipole_pair.read_dist user function.
+uf = uf_info.add_uf('dipole_pair.read_dist')
+uf.title = "Load the r^-3 averaged distances for the magnetic dipole-dipole 
interactions."
+uf.title_short = "Magnetic dipole-dipole distance loading."
+uf.add_keyarg(
+    name = "file",
+    py_type = "str",
+    arg_type = "file sel",
+    desc_short = "file name",
+    desc = "The name of the file containing the averaged distance data.",
+    wiz_filesel_style = wx.FD_OPEN
+)
+uf.add_keyarg(
+    name = "dir",
+    py_type = "str",
+    arg_type = "dir",
+    desc_short = "directory name",
+    desc = "The directory where the file is located.",
+    can_be_none = True
+)
+uf.add_keyarg(
+    name = "spin_id1_col",
+    default = 1,
+    py_type = "int",
+    min = 1,
+    desc_short = "first spin ID column",
+    desc = "The spin ID string column for the first spin."
+)
+uf.add_keyarg(
+    name = "spin_id2_col",
+    default = 2,
+    py_type = "int",
+    min = 1,
+    desc_short = "second spin ID column",
+    desc = "The spin ID string column for the second spin."
+)
+uf.add_keyarg(
+    name = "data_col",
+    default = 3,
+    py_type = "int",
+    min = 1,
+    desc_short = "data column",
+    desc = "The averaged distance data column."
+)
+uf.add_keyarg(
+    name = "sep",
+    py_type = "str",
+    desc_short = "column separator",
+    desc = "The column separator (the default is white space).",
+    wiz_element_type = "combo",
+    wiz_combo_choices = ["white space", ",", ";", ":"],
+    wiz_combo_data = [None, ",", ";", ":"],
+    wiz_read_only = False,
+    can_be_none = True
+)
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This allows the r^-3 averaged interatomic 
distances to be read from a file.  This is useful in the case when the 
dipole-dipole distances vary, replacing the need to call the 
dipole_pair.set_dist user function many times.  The format of the file should 
be columnar, with the two spin ID strings in two separate columns and the 
averaged distances in another.")
+# Prompt examples.
+uf.desc.append(Desc_container("Prompt examples"))
+uf.desc[-1].add_paragraph("To load the distances from the fifth column of 
the 'distances' file, and where the spin IDs are in the first and second 
columns, type one of the following:")
+uf.desc[-1].add_prompt("relax> dipole_pair.read_dist('distances', 1, 2, 5")
+uf.desc[-1].add_prompt("relax> dipole_pair.read_dist(file='distances', 
spin_id1_col=1, spin_id2_col=2, data_col=5")
+uf.backend = dipole_pair.read_dist
+uf.menu_text = "&read_dist"
+uf.gui_icon = "oxygen.actions.document-open"
+uf.wizard_height_desc = 350
+uf.wizard_size = (900, 700)
+uf.wizard_image = WIZARD_IMAGE_PATH + 'dipole_pair' + sep + 
'NH_dipole_pair.png'
+
+
 # The dipole_pair.set_dist user function.
 uf = uf_info.add_uf('dipole_pair.set_dist')
-uf.title = "Define the pairs of spins involved in magnetic dipole-dipole 
relaxation interactions."
-uf.title_short = "Magnetic dipole-dipole interaction setup."
+uf.title = "Set the r^-3 averaged distances for the magnetic dipole-dipole 
interactions."
+uf.title_short = "Magnetic dipole-dipole distance setup."
 uf.add_keyarg(
     name = "spin_id1",
     default = "@N",
     py_type = "str",
     arg_type = "spin ID",
     desc_short = "first spin ID string",
-    desc = "The spin identification string for the first spin of the dipolar 
relaxation pair."
+    desc = "The spin identification string for the first spin of the dipole 
pair."
 )
 uf.add_keyarg(
     name = "spin_id2",
@@ -104,7 +175,7 @@
     py_type = "str",
     arg_type = "spin ID",
     desc_short = "second spin ID string",
-    desc = "The spin identification string for the second spin of the 
dipolar relaxation pair."
+    desc = "The spin identification string for the second spin of the dipole 
pair."
 )
 uf.add_keyarg(
     name = "ave_dist",