Author: bugman
Date: Sun Mar 23 19:02:28 2008
New Revision: 5223
URL: http://svn.gna.org/viewcvs/relax?rev=5223&view=rev
Log:
Changes to the J(w) mapping code to reflect the model-free changes of r5220.
Modified:
1.3/specific_fns/jw_mapping.py
Modified: 1.3/specific_fns/jw_mapping.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/jw_mapping.py?rev=5223&r1=5222&r2=5223&view=diff
==============================================================================
--- 1.3/specific_fns/jw_mapping.py (original)
+++ 1.3/specific_fns/jw_mapping.py Sun Mar 23 19:02:28 2008
@@ -210,16 +210,18 @@
These default values are found in the file 'physical_constants.py'.
_______________________________________________________________________________________
- | | |
|
- | Data type | Object name | Value
|
-
|_______________________________________|______________|______________________________|
- | | |
|
- | Bond length | 'r' | 1.02 *
1e-10 |
- | | |
|
- | CSA | 'csa' | -172 * 1e-6
|
- | | |
|
- | Heteronucleus type | 'nucleus' | 'N'
|
-
|_______________________________________|______________|______________________________|
+ | | |
|
+ | Data type | Object name | Value
|
+
|_______________________________________|____________________|________________________|
+ | | |
|
+ | Bond length | 'r' | 1.02
* 1e-10 |
+ | | |
|
+ | CSA | 'csa' | -172
* 1e-6 |
+ | | |
|
+ | Heteronucleus type | 'heteronuc_type' | '15N'
|
+ | | |
|
+ | Proton type | 'proton_type' | '1H'
|
+
|_______________________________________|____________________|________________________|
"""
__docformat__ = "plaintext"
@@ -233,8 +235,12 @@
return N15_CSA
# Heteronucleus type.
- elif param == 'nucleus':
- return 'N'
+ elif param == 'heteronuc_type':
+ return '15N'
+
+ # Proton type.
+ elif param == 'proton_type':
+ return '1H'
def overfit_deselect(self, run):
@@ -264,22 +270,24 @@
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
____________________________________________________________________________________________
- | | |
|
- | Data type | Object name | Patterns
|
-
|________________________|______________|__________________________________________________|
- | | |
|
- | J(0) | 'j0' | '^[Jj]0$' or '[Jj]\(0\)'
|
- | | |
|
- | J(wX) | 'jwx' | '^[Jj]w[Xx]$' or
'[Jj]\(w[Xx]\)' |
- | | |
|
- | J(wH) | 'jwh' | '^[Jj]w[Hh]$' or
'[Jj]\(w[Hh]\)' |
- | | |
|
- | Bond length | 'r' | '^r$' or '[Bb]ond[
-_][Ll]ength' |
- | | |
|
- | CSA | 'csa' | '^[Cc][Ss][Aa]$'
|
- | | |
|
- | Heteronucleus type | 'nucleus' | '^[Nn]ucleus$'
|
-
|________________________|______________|__________________________________________________|
+ | | |
|
+ | Data type | Object name | Patterns
|
+
|________________________|__________________|______________________________________________|
+ | | |
|
+ | J(0) | 'j0' | '^[Jj]0$' or
'[Jj]\(0\)' |
+ | | |
|
+ | J(wX) | 'jwx' | '^[Jj]w[Xx]$' or
'[Jj]\(w[Xx]\)' |
+ | | |
|
+ | J(wH) | 'jwh' | '^[Jj]w[Hh]$' or
'[Jj]\(w[Hh]\)' |
+ | | |
|
+ | Bond length | 'r' | '^r$' or '[Bb]ond[
-_][Ll]ength' |
+ | | |
|
+ | CSA | 'csa' | '^[Cc][Ss][Aa]$'
|
+ | | |
|
+ | Heteronucleus type | 'heteronuc_type' | '^[Hh]eteronucleus$'
|
+ | | |
|
+ | Proton type | 'proton_type' | '^[Pp]roton$'
|
+
|________________________|__________________|______________________________________________|
"""
__docformat__ = "plaintext"
@@ -305,8 +313,12 @@
return 'csa'
# Heteronucleus type.
- if search('^[Nn]ucleus$', name):
- return 'nucleus'
+ if search('^[Hh]eteronucleus$', name):
+ return 'heteronuc_type'
+
+ # Proton type.
+ if search('^[Pp]roton$', name):
+ return 'proton_type'
def return_grace_string(self, data_type):
r5223 - /1.3/specific_fns/jw_mapping.py