Author: bugman Date: Sat Nov 25 03:57:19 2006 New Revision: 2885 URL: http://svn.gna.org/viewcvs/relax?rev=2885&view=rev Log: Ported r2884 from the 1.3 line to fix bug #7845 (https://gna.org/bugs/?7845).
The command used was: svn merge -r2883:2884 svn+ssh://[EMAIL PROTECTED]/svn/relax/1.3 This bug was reported by Sebastien Morin (https://gna.org/users/semor) and the fix was to increase the precision of the chi-squared value in the model-free results file. Modified: 1.2/specific_fns/model_free.py Modified: 1.2/specific_fns/model_free.py URL: http://svn.gna.org/viewcvs/relax/1.2/specific_fns/model_free.py?rev=2885&r1=2884&r2=2885&view=diff ============================================================================== --- 1.2/specific_fns/model_free.py (original) +++ 1.2/specific_fns/model_free.py Sat Nov 25 03:57:19 2006 @@ -3439,6 +3439,9 @@ # Set up the simulations. if len(sims): + print "sims: " + `sims` + print "Select sim: " + `select_sim` + print "len sim: " + `len(select_sim)` self.relax.generic.monte_carlo.setup(self.run, select_sim=select_sim) @@ -4729,57 +4732,67 @@ 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] @@ -4791,7 +4804,7 @@ # Individual residue results. else: - chi2 = data.chi2 + chi2 = `data.chi2` iter = data.iter f = data.f_count g = data.g_count @@ -4837,7 +4850,7 @@ 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=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='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=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) # Errors. @@ -4901,51 +4914,61 @@ 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 = [] @@ -4960,7 +4983,7 @@ 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. @@ -5034,57 +5057,67 @@ 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] @@ -5096,7 +5129,7 @@ # 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] @@ -5139,7 +5172,7 @@ 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) _______________________________________________ relax (http://nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits
