Author: bugman
Date: Tue Mar 10 11:35:50 2009
New Revision: 8948
URL: http://svn.gna.org/viewcvs/relax?rev=8948&view=rev
Log:
relax now dumps the spin isotope number into the Rx BMRB sections.
Modified:
branches/bmrb/bmrblib/kinetics/heteronucl_NOEs.py
branches/bmrb/bmrblib/kinetics/heteronucl_T1_relaxation.py
branches/bmrb/bmrblib/kinetics/heteronucl_T2_relaxation.py
branches/bmrb/generic_fns/relax_data.py
Modified: branches/bmrb/bmrblib/kinetics/heteronucl_NOEs.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/bmrblib/kinetics/heteronucl_NOEs.py?rev=8948&r1=8947&r2=8948&view=diff
==============================================================================
--- branches/bmrb/bmrblib/kinetics/heteronucl_NOEs.py (original)
+++ branches/bmrb/bmrblib/kinetics/heteronucl_NOEs.py Tue Mar 10 11:35:50 2009
@@ -69,8 +69,8 @@
@type res_names: list of str
@keyword atom_names: The atom name list.
@type atom_names: list of str
- @keyword isotope: The isotope type list, ie '15N', '1H',
'13C', '2H', etc.
- @type isotope: list of str
+ @keyword isotope: The isotope type list, ie 15 for '15N'.
+ @type isotope: list of int
@keyword data: The relaxation data.
@type data: list of float
@keyword errors: The errors associated with the relaxation
data.
Modified: branches/bmrb/bmrblib/kinetics/heteronucl_T1_relaxation.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/bmrblib/kinetics/heteronucl_T1_relaxation.py?rev=8948&r1=8947&r2=8948&view=diff
==============================================================================
--- branches/bmrb/bmrblib/kinetics/heteronucl_T1_relaxation.py (original)
+++ branches/bmrb/bmrblib/kinetics/heteronucl_T1_relaxation.py Tue Mar 10
11:35:50 2009
@@ -69,8 +69,8 @@
@type res_names: list of str
@keyword atom_names: The atom name list.
@type atom_names: list of str
- @keyword isotope: The isotope type list, ie '15N', '1H',
'13C', '2H', etc.
- @type isotope: list of str
+ @keyword isotope: The isotope type list, ie 15 for '15N'.
+ @type isotope: list of int
@keyword data: The relaxation data.
@type data: list of float
@keyword errors: The errors associated with the relaxation
data.
Modified: branches/bmrb/bmrblib/kinetics/heteronucl_T2_relaxation.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/bmrblib/kinetics/heteronucl_T2_relaxation.py?rev=8948&r1=8947&r2=8948&view=diff
==============================================================================
--- branches/bmrb/bmrblib/kinetics/heteronucl_T2_relaxation.py (original)
+++ branches/bmrb/bmrblib/kinetics/heteronucl_T2_relaxation.py Tue Mar 10
11:35:50 2009
@@ -69,8 +69,8 @@
@type res_names: list of str
@keyword atom_names: The atom name list.
@type atom_names: list of str
- @keyword isotope: The isotope type list, ie '15N', '1H',
'13C', '2H', etc.
- @type isotope: list of str
+ @keyword isotope: The isotope type list, ie 15 for '15N'.
+ @type isotope: list of int
@keyword data: The relaxation data.
@type data: list of float
@keyword errors: The errors associated with the relaxation
data.
Modified: branches/bmrb/generic_fns/relax_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/generic_fns/relax_data.py?rev=8948&r1=8947&r2=8948&view=diff
==============================================================================
--- branches/bmrb/generic_fns/relax_data.py (original)
+++ branches/bmrb/generic_fns/relax_data.py Tue Mar 10 11:35:50 2009
@@ -25,6 +25,7 @@
# Python module imports.
from copy import deepcopy
+import string
import sys
# relax module imports.
@@ -247,6 +248,7 @@
res_num_list = []
res_name_list = []
atom_name_list = []
+ isotope_list = []
relax_data_list = []
relax_error_list = []
for i in range(cdp.num_ri):
@@ -270,6 +272,8 @@
raise RelaxError, "For the BMRB, the residue of spin '%s' must
be named." % spin_id
if spin.name == None:
raise RelaxError, "For the BMRB, the spin '%s' must be named." %
spin_id
+ if spin.heteronuc_type == None:
+ raise RelaxError, "For the BMRB, the spin isotope type of '%s'
must be specified." % spin_id
# The molecule/residue/spin info.
res_num_list.append(str(res_num))
@@ -281,14 +285,17 @@
relax_data_list[i].append(str(spin.relax_data[i]))
relax_error_list[i].append(str(spin.relax_error[i]))
+ # Other info.
+ isotope_list.append(int(string.strip(spin.heteronuc_type,
string.ascii_letters)))
+
# Add the relaxation data.
for i in range(cdp.num_ri):
if cdp.ri_labels[i] == 'R1':
-
star.heteronucl_T1_relaxation.add(frq=cdp.frq[cdp.remap_table[i]],
res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list,
data=relax_data_list[i], errors=relax_error_list[i])
+
star.heteronucl_T1_relaxation.add(frq=cdp.frq[cdp.remap_table[i]],
res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list,
isotope=isotope_list, data=relax_data_list[i], errors=relax_error_list[i])
elif cdp.ri_labels[i] == 'R2':
-
star.heteronucl_T2_relaxation.add(frq=cdp.frq[cdp.remap_table[i]],
res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list,
data=relax_data_list[i], errors=relax_error_list[i])
+
star.heteronucl_T2_relaxation.add(frq=cdp.frq[cdp.remap_table[i]],
res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list,
isotope=isotope_list, data=relax_data_list[i], errors=relax_error_list[i])
elif cdp.ri_labels[i] == 'NOE':
- star.heteronucl_NOEs.add(frq=cdp.frq[cdp.remap_table[i]],
res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list,
data=relax_data_list[i], errors=relax_error_list[i])
+ star.heteronucl_NOEs.add(frq=cdp.frq[cdp.remap_table[i]],
res_nums=res_num_list, res_names=res_name_list, atom_names=atom_name_list,
isotope=isotope_list, data=relax_data_list[i], errors=relax_error_list[i])
def copy(pipe_from=None, pipe_to=None, ri_label=None, frq_label=None):
r8948 - in /branches/bmrb: bmrblib/kinetics/ generic_fns/