Author: bugman
Date: Wed Mar 2 14:39:38 2011
New Revision: 12715
URL: http://svn.gna.org/viewcvs/relax?rev=12715&view=rev
Log:
Converted all spin.frq[0] to cdp.frq[cdp.ri_ids[0]] as the spin object 'frq'
no longer exists.
Modified:
branches/relax_data/generic_fns/palmer.py
branches/relax_data/sample_scripts/mf_table_csv.py
branches/relax_data/sample_scripts/mf_table_latex.py
branches/relax_data/specific_fns/model_free/main.py
branches/relax_data/specific_fns/model_free/mf_minimise.py
branches/relax_data/test_suite/system_tests/model_free.py
branches/relax_data/test_suite/system_tests/palmer.py
branches/relax_data/test_suite/system_tests/scripts/model_free/latex_mf_table.py
branches/relax_data/test_suite/system_tests/scripts/model_free/opt_tm_fns.py
Modified: branches/relax_data/generic_fns/palmer.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/generic_fns/palmer.py?rev=12715&r1=12714&r2=12715&view=diff
==============================================================================
--- branches/relax_data/generic_fns/palmer.py (original)
+++ branches/relax_data/generic_fns/palmer.py Wed Mar 2 14:39:38 2011
@@ -714,8 +714,8 @@
# Get the Rex data.
if 'Rex' in spin.params:
spin.rex, spin.rex_err = get_mf_data(mfout_lines, rex_pos + pos)
- spin.rex = spin.rex / (2.0 * pi * spin.frq[0])**2
- spin.rex_err = spin.rex_err / (2.0 * pi * spin.frq[0])**2
+ spin.rex = spin.rex / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
+ spin.rex_err = spin.rex_err / (2.0 * pi *
cdp.frq[cdp.ri_ids[0]])**2
# Get the chi-squared data.
if not sims:
Modified: branches/relax_data/sample_scripts/mf_table_csv.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/sample_scripts/mf_table_csv.py?rev=12715&r1=12714&r2=12715&view=diff
==============================================================================
--- branches/relax_data/sample_scripts/mf_table_csv.py (original)
+++ branches/relax_data/sample_scripts/mf_table_csv.py Wed Mar 2 14:39:38
2011
@@ -153,9 +153,9 @@
if spin.rex == None:
self.file.write(", ")
elif not hasattr(spin, 'rex_err'):
- self.file.write("%.3f, " % (spin.rex * (2.0 * pi *
spin.frq[0])**2))
+ self.file.write("%.3f, " % (spin.rex * (2.0 * pi *
cdp.frq[cdp.ri_ids[0]])**2))
else:
- self.file.write("%.3f±%.3f, " % (spin.rex * (2.0 * pi *
spin.frq[0])**2, spin.rex_err * (2.0 * pi * spin.frq[0])**2))
+ self.file.write("%.3f±%.3f, " % (spin.rex * (2.0 * pi *
cdp.frq[cdp.ri_ids[0]])**2, spin.rex_err * (2.0 * pi *
cdp.frq[cdp.ri_ids[0]])**2))
# Start a new line.
self.file.write("\n")
Modified: branches/relax_data/sample_scripts/mf_table_latex.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/sample_scripts/mf_table_latex.py?rev=12715&r1=12714&r2=12715&view=diff
==============================================================================
--- branches/relax_data/sample_scripts/mf_table_latex.py (original)
+++ branches/relax_data/sample_scripts/mf_table_latex.py Wed Mar 2 14:39:38
2011
@@ -235,9 +235,9 @@
if spin.rex == None:
self.file.write("%27s \\\\\n" % "\\multicolumn{2}{c}{}")
elif not hasattr(spin, 'rex_err'):
- self.file.write("%27s \\\\\n" % ("\\multicolumn{2}{c}{%.3f}"
% (spin.rex * (2.0 * pi * spin.frq[0])**2)))
- else:
- self.file.write("%12.3f & %12.3f \\\\\n" % (spin.rex * (2.0
* pi * spin.frq[0])**2, spin.rex_err * (2.0 * pi * spin.frq[0])**2))
+ self.file.write("%27s \\\\\n" % ("\\multicolumn{2}{c}{%.3f}"
% (spin.rex * (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2)))
+ else:
+ self.file.write("%12.3f & %12.3f \\\\\n" % (spin.rex * (2.0
* pi * cdp.frq[cdp.ri_ids[0]])**2, spin.rex_err * (2.0 * pi *
cdp.frq[cdp.ri_ids[0]])**2))
# Start a new line.
self.file.write("\n")
Modified: branches/relax_data/specific_fns/model_free/main.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/specific_fns/model_free/main.py?rev=12715&r1=12714&r2=12715&view=diff
==============================================================================
--- branches/relax_data/specific_fns/model_free/main.py (original)
+++ branches/relax_data/specific_fns/model_free/main.py Wed Mar 2 14:39:38
2011
@@ -413,7 +413,7 @@
# Rex.
elif spin.params[k] == 'Rex':
- scaling_matrix[i, i] = 1.0 / (2.0 * pi *
spin.frq[0]) ** 2
+ scaling_matrix[i, i] = 1.0 / (2.0 * pi *
cdp.frq[cdp.ri_ids[0]]) ** 2
# Bond length.
elif spin.params[k] == 'r':
@@ -1811,7 +1811,7 @@
# Rex.
elif param == 'rex':
- return [0.0, 30.0 / (2.0 * pi * spin.frq[0])**2]
+ return [0.0, 30.0 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2]
# Bond length.
elif param == 'r':
@@ -2103,7 +2103,7 @@
# Rex (value at 1st field strength).
elif object_name == 'rex':
- return 1.0 / (2.0 * pi * spin.frq[0])**2
+ return 1.0 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
# Bond length (Angstrom).
elif object_name == 'r':
Modified: branches/relax_data/specific_fns/model_free/mf_minimise.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/specific_fns/model_free/mf_minimise.py?rev=12715&r1=12714&r2=12715&view=diff
==============================================================================
--- branches/relax_data/specific_fns/model_free/mf_minimise.py (original)
+++ branches/relax_data/specific_fns/model_free/mf_minimise.py Wed Mar 2
14:39:38 2011
@@ -460,7 +460,7 @@
# Rex.
elif spin.params[i] == 'Rex':
lower.append(0.0)
- upper.append(5.0 / (2.0 * pi * spin.frq[0])**2)
+ upper.append(5.0 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2)
# Bond length.
elif spin.params[i] == 'r':
Modified: branches/relax_data/test_suite/system_tests/model_free.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/test_suite/system_tests/model_free.py?rev=12715&r1=12714&r2=12715&view=diff
==============================================================================
--- branches/relax_data/test_suite/system_tests/model_free.py (original)
+++ branches/relax_data/test_suite/system_tests/model_free.py Wed Mar 2
14:39:38 2011
@@ -122,7 +122,7 @@
if spin.ts != None:
string = string + "%-15s %30.13g\n" % ('ts (ps):',
spin.ts * 1e12)
if spin.rex != None:
- string = string + "%-15s %30.17g\n" % ('rex:', spin.rex *
(2.0 * pi * spin.frq[0])**2)
+ string = string + "%-15s %30.17g\n" % ('rex:', spin.rex *
(2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2)
string = string + "%-15s %30.17g\n" % ('chi2:', spin.chi2)
string = string + "%-15s %30i\n" % ('iter:', spin.iter)
string = string + "%-15s %30i\n" % ('f_count:', spin.f_count)
@@ -813,7 +813,7 @@
select = True
s2 = 0.9699999999999995
te = 2048.000000000022283
- rex = 0.14900000000000566 / (2.0 * pi * spin.frq[0])**2
+ rex = 0.14900000000000566 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
chi2 = 3.1024517431117421e-27
iter = [154, 156, 157, 158, 162, 175, 203]
f_count = [598, 695, 701, 722, 735, 744, 758, 955]
@@ -998,7 +998,7 @@
select = True
s2 = 0.9700000000000580
te = 2048.000000011044449
- rex = 0.148999999998904 / (2.0 * pi * spin.frq[0])**2
+ rex = 0.148999999998904 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
chi2 = 4.3978813282102374e-23
iter = 120
f_count = [377, 381, 384, 386, 388]
@@ -1067,7 +1067,7 @@
select = True
s2 = 0.9097900390625
te = 25.00000000000000
- rex = 1.24017333984375 / (2.0 * pi * spin.frq[0])**2
+ rex = 1.24017333984375 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
chi2 = 53.476155463267176
iter = 50
f_count = 131
@@ -1208,7 +1208,7 @@
select = True
s2 = 0.9700000000219674
te = 2048.000001534187049
- rex = 0.14899999946977982 / (2.0 * pi * spin.frq[0])**2
+ rex = 0.14899999946977982 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
chi2 = 2.3477234248531005e-18
iter = [198, 200]
f_count = [738, 757, 874]
@@ -1350,7 +1350,7 @@
select = True
s2 = 0.9699999999999994
te = 2048.000000000045020
- rex = 0.14900000000001817 / (2.0 * pi * spin.frq[0])**2
+ rex = 0.14900000000001817 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
chi2 = 7.3040158179665562e-28
iter = 18
f_count = [55, 57, 94]
@@ -1525,7 +1525,7 @@
select = True
s2 = 0.9699999999999993
te = 2048.000000000041837
- rex = 0.14900000000002225 / (2.0 * pi * spin.frq[0])**2
+ rex = 0.14900000000002225 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
chi2 = 6.8756889983348349e-28
iter = 22
f_count = [91, 95, 153, 159, 160, 165]
@@ -1594,7 +1594,7 @@
select = True
s2 = 0.91579220834688024
te = 0.30568658722531733
- rex = 0.34008409798366124 / (2.0 * pi * spin.frq[0])**2
+ rex = 0.34008409798366124 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
chi2 = 68.321956795264342
iter = 50
f_count = 134
@@ -1663,7 +1663,7 @@
select = True
s2 = 0.91619994957822126
te = 0.12319687570987945
- rex = 0.16249110942961512 / (2.0 * pi * spin.frq[0])**2
+ rex = 0.16249110942961512 / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
chi2 = 73.843613546506191
iter = 50
f_count = 108
@@ -2539,7 +2539,7 @@
# Chemical exchange.
if type(rex) == float:
- self.assertAlmostEqual(spin.rex * (2.0 * pi * spin.frq[0])**2,
rex * (2.0 * pi * spin.frq[0])**2, msg=mesg)
+ self.assertAlmostEqual(spin.rex * (2.0 * pi *
cdp.frq[cdp.ri_ids[0]])**2, rex * (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2,
msg=mesg)
elif rex == None:
self.assertEqual(spin.rex, None, msg=mesg)
Modified: branches/relax_data/test_suite/system_tests/palmer.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/test_suite/system_tests/palmer.py?rev=12715&r1=12714&r2=12715&view=diff
==============================================================================
--- branches/relax_data/test_suite/system_tests/palmer.py (original)
+++ branches/relax_data/test_suite/system_tests/palmer.py Wed Mar 2 14:39:38
2011
@@ -104,7 +104,7 @@
if te[model_index][spin_index]:
te[model_index][spin_index] =
te[model_index][spin_index] * 1e-12
if rex[model_index][spin_index]:
- rex[model_index][spin_index] =
rex[model_index][spin_index] / (2.0 * pi * spin.frq[0])**2
+ rex[model_index][spin_index] =
rex[model_index][spin_index] / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
# Checks.
self.assertEqual(spin.model, models[model_index])
@@ -140,7 +140,7 @@
if te[spin_index]:
te[spin_index] = te[spin_index] * 1e-12
if rex[spin_index]:
- rex[spin_index] = rex[spin_index] / (2.0 * pi *
spin.frq[0])**2
+ rex[spin_index] = rex[spin_index] / (2.0 * pi *
cdp.frq[cdp.ri_ids[0]])**2
# Checks.
self.assertEqual(spin.model, models[spin_index])
@@ -208,7 +208,7 @@
if te[model_index][spin_index]:
te[model_index][spin_index] =
te[model_index][spin_index] * 1e-12
if rex[model_index][spin_index]:
- rex[model_index][spin_index] =
rex[model_index][spin_index] / (2.0 * pi * spin.frq[0])**2
+ rex[model_index][spin_index] =
rex[model_index][spin_index] / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
# Checks.
self.assertEqual(spin.model, models[model_index])
Modified:
branches/relax_data/test_suite/system_tests/scripts/model_free/latex_mf_table.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/test_suite/system_tests/scripts/model_free/latex_mf_table.py?rev=12715&r1=12714&r2=12715&view=diff
==============================================================================
---
branches/relax_data/test_suite/system_tests/scripts/model_free/latex_mf_table.py
(original)
+++
branches/relax_data/test_suite/system_tests/scripts/model_free/latex_mf_table.py
Wed Mar 2 14:39:38 2011
@@ -246,9 +246,9 @@
if spin.rex == None:
self.file.write("%27s \\\\\n" % "\\multicolumn{2}{c}{}")
elif not hasattr(spin, 'rex_err'):
- self.file.write("%27s \\\\\n" % ("\\multicolumn{2}{c}{%.3f}"
% (spin.rex * (2.0 * pi * spin.frq[0])**2)))
- else:
- self.file.write("%12.3f & %12.3f \\\\\n" % (spin.rex * (2.0
* pi * spin.frq[0])**2, spin.rex_err * (2.0 * pi * spin.frq[0])**2))
+ self.file.write("%27s \\\\\n" % ("\\multicolumn{2}{c}{%.3f}"
% (spin.rex * (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2)))
+ else:
+ self.file.write("%12.3f & %12.3f \\\\\n" % (spin.rex * (2.0
* pi * cdp.frq[cdp.ri_ids[0]])**2, spin.rex_err * (2.0 * pi *
cdp.frq[cdp.ri_ids[0]])**2))
# Start a new line.
self.file.write("\n")
Modified:
branches/relax_data/test_suite/system_tests/scripts/model_free/opt_tm_fns.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_data/test_suite/system_tests/scripts/model_free/opt_tm_fns.py?rev=12715&r1=12714&r2=12715&view=diff
==============================================================================
---
branches/relax_data/test_suite/system_tests/scripts/model_free/opt_tm_fns.py
(original)
+++
branches/relax_data/test_suite/system_tests/scripts/model_free/opt_tm_fns.py
Wed Mar 2 14:39:38 2011
@@ -110,7 +110,7 @@
rex = 0.0
rex_scaled = 'skip'
if rex:
- rex_scaled = rex / (2.0 * pi * spin.frq[0])**2
+ rex_scaled = rex / (2.0 * pi * cdp.frq[cdp.ri_ids[0]])**2
# Select the spin.
spin.select = True
r12715 - in /branches/relax_data: generic_fns/ sample_scripts/ specific_fns/model_free/ test_suite/system_tests/ test_suite/...