Author: bugman
Date: Sat Nov 25 03:49:40 2006
New Revision: 2884
URL: http://svn.gna.org/viewcvs/relax?rev=2884&view=rev
Log:
Fix for bug #7845 (https://gna.org/bugs/?7845).
This bug was reported by Sébastien Morin (https://gna.org/users/semor).
The fix was to increase the precision of the chi-squared value in the
model-free results file.
Modified:
1.3/specific_fns/model_free.py
Modified: 1.3/specific_fns/model_free.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free.py?rev=2884&r1=2883&r2=2884&view=diff
==============================================================================
--- 1.3/specific_fns/model_free.py (original)
+++ 1.3/specific_fns/model_free.py Sat Nov 25 03:49:40 2006
@@ -4717,57 +4717,67 @@
s2 = None
if hasattr(data, 's2') and data.s2 != None:
s2 = data.s2 / self.return_conversion_factor('s2')
+ s2 = `s2`
# S2f.
s2f = None
if hasattr(data, 's2f') and data.s2f != None:
s2f = data.s2f / self.return_conversion_factor('s2f')
+ s2f = `s2f`
# S2s.
s2s = None
if hasattr(data, 's2s') and data.s2s != None:
s2s = data.s2s / self.return_conversion_factor('s2s')
+ s2s = `s2s`
# Local tm.
local_tm = None
if hasattr(data, 'local_tm') and data.local_tm != None:
local_tm = data.local_tm /
self.return_conversion_factor('local_tm')
+ local_tm = `local_tm`
# te.
te = None
if hasattr(data, 'te') and data.te != None:
te = data.te / self.return_conversion_factor('te')
+ te = `te`
# tf.
tf = None
if hasattr(data, 'tf') and data.tf != None:
tf = data.tf / self.return_conversion_factor('tf')
+ tf = `tf`
# ts.
ts = None
if hasattr(data, 'ts') and data.ts != None:
ts = data.ts / self.return_conversion_factor('ts')
+ ts = `ts`
# Rex.
rex = None
if hasattr(data, 'rex') and data.rex != None:
rex = data.rex / self.return_conversion_factor('rex')
+ rex = `rex`
# Bond length.
r = None
if hasattr(data, 'r') and data.r != None:
r = data.r / self.return_conversion_factor('r')
+ r = `r`
# CSA.
csa = None
if hasattr(data, 'csa') and data.csa != None:
csa = data.csa / self.return_conversion_factor('csa')
+ csa = `csa`
# Minimisation details.
try:
# Global minimisation results.
if self.param_set == 'diff' or self.param_set == 'all':
- chi2 = self.relax.data.chi2[self.run]
+ chi2 = `self.relax.data.chi2[self.run]`
iter = self.relax.data.iter[self.run]
f = self.relax.data.f_count[self.run]
g = self.relax.data.g_count[self.run]
@@ -4779,7 +4789,7 @@
# Individual residue results.
else:
- chi2 = data.chi2
+ chi2 = `data.chi2`
iter = data.iter
f = data.f_count
g = data.g_count
@@ -4825,7 +4835,7 @@
ri_error.append(None)
# Write the line.
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, data_set='value', nucleus=nucleus,
model=model, equation=equation, params=params, param_set=self.param_set,
s2=`s2`, s2f=`s2f`, s2s=`s2s`, local_tm=`local_tm`, te=`te`, tf=`tf`,
ts=`ts`, rex=`rex`, r=`r`, csa=`csa`, chi2=chi2, i=iter, f=f, g=g, h=h,
warn=warn, diff_type=diff_type, diff_params=diff_params, pdb=pdb,
pdb_model=pdb_model, pdb_heteronuc=data.heteronuc, pdb_proton=data.proton,
xh_vect=xh_vect, ri_labels=ri_labels, remap_table=remap_table,
frq_labels=frq_labels, frq=frq, ri=ri, ri_error=ri_error)
+ self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, data_set='value', nucleus=nucleus,
model=model, equation=equation, params=params, param_set=self.param_set,
s2=s2, s2f=s2f, s2s=s2s, local_tm=local_tm, te=te, tf=tf, ts=ts, rex=rex,
r=r, csa=csa, chi2=chi2, i=iter, f=f, g=g, h=h, warn=warn,
diff_type=diff_type, diff_params=diff_params, pdb=pdb, pdb_model=pdb_model,
pdb_heteronuc=data.heteronuc, pdb_proton=data.proton, xh_vect=xh_vect,
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq,
ri=ri, ri_error=ri_error)
# Errors.
@@ -4889,51 +4899,61 @@
s2 = None
if hasattr(data, 's2_err') and data.s2_err != None:
s2 = data.s2_err / self.return_conversion_factor('s2')
+ s2 = `s2`
# S2f.
s2f = None
if hasattr(data, 's2f_err') and data.s2f_err != None:
s2f = data.s2f_err / self.return_conversion_factor('s2f')
+ s2f = `s2f`
# S2s.
s2s = None
if hasattr(data, 's2s_err') and data.s2s_err != None:
s2s = data.s2s_err / self.return_conversion_factor('s2s')
+ s2s = `s2s`
# Local tm.
local_tm = None
if hasattr(data, 'local_tm_err') and data.local_tm_err !=
None:
local_tm = data.local_tm_err /
self.return_conversion_factor('local_tm')
+ local_tm = `local_tm`
# te.
te = None
if hasattr(data, 'te_err') and data.te_err != None:
te = data.te_err / self.return_conversion_factor('te')
+ te = `te`
# tf.
tf = None
if hasattr(data, 'tf_err') and data.tf_err != None:
tf = data.tf_err / self.return_conversion_factor('tf')
+ tf = `tf`
# ts.
ts = None
if hasattr(data, 'ts_err') and data.ts_err != None:
ts = data.ts_err / self.return_conversion_factor('ts')
+ ts = `ts`
# Rex.
rex = None
if hasattr(data, 'rex_err') and data.rex_err != None:
rex = data.rex_err / self.return_conversion_factor('rex')
+ rex = `rex`
# Bond length.
r = None
if hasattr(data, 'r_err') and data.r_err != None:
r = data.r_err / self.return_conversion_factor('r')
+ r = `r`
# CSA.
csa = None
if hasattr(data, 'csa_err') and data.csa_err != None:
csa = data.csa_err / self.return_conversion_factor('csa')
+ csa = `csa`
# Relaxation data and errors.
ri = []
@@ -4948,7 +4968,7 @@
xh_vect = replace(`data.xh_vect.tolist()`, ' ', '')
# Write the line.
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, data_set='error', nucleus=nucleus,
model=model, equation=equation, params=params, param_set=self.param_set,
s2=`s2`, s2f=`s2f`, s2s=`s2s`, local_tm=`local_tm`, te=`te`, tf=`tf`,
ts=`ts`, rex=`rex`, r=`r`, csa=`csa`, diff_type=diff_type,
diff_params=diff_params, pdb=pdb, pdb_model=pdb_model,
pdb_heteronuc=pdb_heteronuc, pdb_proton=pdb_proton, xh_vect=xh_vect,
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq,
ri=ri, ri_error=ri_error)
+ self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, data_set='error', nucleus=nucleus,
model=model, equation=equation, params=params, param_set=self.param_set,
s2=s2, s2f=s2f, s2s=s2s, local_tm=local_tm, te=te, tf=tf, ts=ts, rex=rex,
r=r, csa=csa, diff_type=diff_type, diff_params=diff_params, pdb=pdb,
pdb_model=pdb_model, pdb_heteronuc=pdb_heteronuc, pdb_proton=pdb_proton,
xh_vect=xh_vect, ri_labels=ri_labels, remap_table=remap_table,
frq_labels=frq_labels, frq=frq, ri=ri, ri_error=ri_error)
# Simulation values.
@@ -5022,57 +5042,67 @@
s2 = None
if hasattr(data, 's2_sim') and data.s2_sim[i] != None:
s2 = data.s2_sim[i] /
self.return_conversion_factor('s2')
+ s2 = `s2`
# S2f.
s2f = None
if hasattr(data, 's2f_sim') and data.s2f_sim[i] != None:
s2f = data.s2f_sim[i] /
self.return_conversion_factor('s2f')
+ s2f = `s2f`
# S2s.
s2s = None
if hasattr(data, 's2s_sim') and data.s2s_sim[i] != None:
s2s = data.s2s_sim[i] /
self.return_conversion_factor('s2s')
+ s2s = `s2s`
# Local tm.
local_tm = None
if hasattr(data, 'local_tm_sim') and
data.local_tm_sim[i] != None:
local_tm = data.local_tm_sim[i] /
self.return_conversion_factor('local_tm')
+ local_tm = `local_tm`
# te.
te = None
if hasattr(data, 'te_sim') and data.te_sim[i] != None:
te = data.te_sim[i] /
self.return_conversion_factor('te')
+ te = `te`
# tf.
tf = None
if hasattr(data, 'tf_sim') and data.tf_sim[i] != None:
tf = data.tf_sim[i] /
self.return_conversion_factor('tf')
+ tf = `tf`
# ts.
ts = None
if hasattr(data, 'ts_sim') and data.ts_sim[i] != None:
ts = data.ts_sim[i] /
self.return_conversion_factor('ts')
+ ts = `ts`
# Rex.
rex = None
if hasattr(data, 'rex_sim') and data.rex_sim[i] != None:
rex = data.rex_sim[i] /
self.return_conversion_factor('rex')
+ rex = `rex`
# Bond length.
r = None
if hasattr(data, 'r_sim') and data.r_sim[i] != None:
r = data.r_sim[i] /
self.return_conversion_factor('r')
+ r = `r`
# CSA.
csa = None
if hasattr(data, 'csa_sim') and data.csa_sim[i] != None:
csa = data.csa_sim[i] /
self.return_conversion_factor('csa')
+ csa = `csa`
# Minimisation details.
try:
# Global minimisation results.
if self.param_set == 'diff' or self.param_set ==
'all':
- chi2 = self.relax.data.chi2_sim[self.run][i]
+ chi2 = `self.relax.data.chi2_sim[self.run][i]`
iter = self.relax.data.iter_sim[self.run][i]
f = self.relax.data.f_count_sim[self.run][i]
g = self.relax.data.g_count_sim[self.run][i]
@@ -5084,7 +5114,7 @@
# Individual residue results.
else:
- chi2 = data.chi2_sim[i]
+ chi2 = `data.chi2_sim[i]`
iter = data.iter_sim[i]
f = data.f_count_sim[i]
g = data.g_count_sim[i]
@@ -5127,7 +5157,7 @@
xh_vect = replace(`data.xh_vect.tolist()`, ' ', '')
# Write the line.
- self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, select_sim=select_sim,
data_set='sim_'+`i`, nucleus=nucleus, model=model, equation=equation,
params=params, param_set=self.param_set, s2=`s2`, s2f=`s2f`, s2s=`s2s`,
local_tm=`local_tm`, te=`te`, tf=`tf`, ts=`ts`, rex=`rex`, r=`r`, csa=`csa`,
chi2=`chi2`, i=iter, f=f, g=g, h=h, warn=warn, diff_type=diff_type,
diff_params=diff_params, pdb=pdb, pdb_model=pdb_model,
pdb_heteronuc=pdb_heteronuc, pdb_proton=pdb_proton, xh_vect=xh_vect,
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq,
ri=ri, ri_error=ri_error)
+ self.write_columnar_line(file=file, num=data.num,
name=data.name, select=data.select, select_sim=select_sim,
data_set='sim_'+`i`, nucleus=nucleus, model=model, equation=equation,
params=params, param_set=self.param_set, s2=s2, s2f=s2f, s2s=s2s,
local_tm=local_tm, te=te, tf=tf, ts=ts, rex=rex, r=r, csa=csa, chi2=chi2,
i=iter, f=f, g=g, h=h, warn=warn, diff_type=diff_type,
diff_params=diff_params, pdb=pdb, pdb_model=pdb_model,
pdb_heteronuc=pdb_heteronuc, pdb_proton=pdb_proton, xh_vect=xh_vect,
ri_labels=ri_labels, remap_table=remap_table, frq_labels=frq_labels, frq=frq,
ri=ri, ri_error=ri_error)
r2884 - /1.3/specific_fns/model_free.py