Author: bugman Date: Wed Mar 26 18:39:06 2014 New Revision: 22545 URL: http://svn.gna.org/viewcvs/relax?rev=22545&view=rev Log: Merged revisions 22543-22544 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ........ r22543 | bugman | 2014-03-26 18:32:15 +0100 (Wed, 26 Mar 2014) | 10 lines Changed the Noe.test_noe_analysis system test to handle the peak intensities correctly. This relates to bug #21863 (https://gna.org/bugs/?21863), , the grace.write user function not being able to write ref/sat plots as described in sample script noe.py. Instead of trying to produce the 'ref.agr' and 'sat.agr' files for the non-existent 'ref' and 'sat' parameters, instead the 'intensities.agr' file is being produced for the peak intensity parameter. The reference and saturated intensities will appear as two graph sets within that plot. ........ r22544 | bugman | 2014-03-26 18:38:41 +0100 (Wed, 26 Mar 2014) | 11 lines Changed the Noe analysis sample script to properly handle the peak intensity Grace plots. This relates to bug #21863 (https://gna.org/bugs/?21863), the grace.write user function not being able to write ref/sat plots as described in sample script noe.py. Instead of trying to produce the 'ref.agr' and 'sat.agr' files for the non-existent 'ref' and 'sat' parameters, instead the 'intensities.agr' file is being produced for the peak intensity parameter. The reference and saturated intensities will appear as two graph sets within that plot. These changes match those of the test suite. ........ Modified: branches/double_rotor/ (props changed) branches/double_rotor/docs/latex/noe.tex branches/double_rotor/sample_scripts/noe.py branches/double_rotor/test_suite/system_tests/noe.py branches/double_rotor/test_suite/system_tests/scripts/noe/noe.py Propchange: branches/double_rotor/ ------------------------------------------------------------------------------ --- svnmerge-integrated (original) +++ svnmerge-integrated Wed Mar 26 18:39:06 2014 @@ -1 +1 @@ -/trunk:1-22541 +/trunk:1-22544 Modified: branches/double_rotor/docs/latex/noe.tex URL: http://svn.gna.org/viewcvs/relax/branches/double_rotor/docs/latex/noe.tex?rev=22545&r1=22544&r2=22545&view=diff ============================================================================== --- branches/double_rotor/docs/latex/noe.tex (original) +++ branches/double_rotor/docs/latex/noe.tex Wed Mar 26 18:39:06 2014 @@ -84,13 +84,11 @@ value.write(param='noe', file='noe.out', force=True) # Create Grace files. -grace.write(y_data_type='ref', file='ref.agr', force=True) -grace.write(y_data_type='sat', file='sat.agr', force=True) +grace.write(y_data_type='intensities', file='intensities.agr', force=True) grace.write(y_data_type='noe', file='noe.agr', force=True) # View the Grace files. -grace.view(file='ref.agr') -grace.view(file='sat.agr') +grace.view(file='intensities.agr') grace.view(file='noe.agr') # Write the results. @@ -317,32 +315,23 @@ Any two dimensional data set can be plotted in relax in conjunction with the program \href{http://plasma-gate.weizmann.ac.il/Grace/}{Grace}\index{software!Grace|textbf}. The program is also known as Xmgrace and was previously known as ACE/gr or Xmgr. The highly flexible relax user function \uf{grace\ufsep{}write} is capable of producing 2D plots of any x-y data sets. -The three commands +The two commands \begin{lstlisting}[firstnumber=41] # Create Grace files. -grace.write(y_data_type='ref', file='ref.agr', force=True) -grace.write(y_data_type='sat', file='sat.agr', force=True) +grace.write(y_data_type='intensities', file='intensities.agr', force=True) grace.write(y_data_type='noe', file='noe.agr', force=True) \end{lstlisting} -will create three separate plots of the peak intensity of the reference and saturated spectra as well as the NOE. +will create one plot of the peak intensity of the reference and saturated spectra as different graph sets in the same plot as well as one plot for the NOE and its error. The x-axis in all three defaults to the residue number. -As the x and y-axes can be any parameter the command - -\begin{lstlisting}[numbers=none] -grace.write(x_data_type='ref', y_data_type='sat', file='ref_vs_sat.agr', force=True) -\end{lstlisting} - -would create a plot of the reference verses the saturated intensity with one point per residue. -Returning to the sample script three Grace data files are created \file{ref.agr}, \file{sat.agr}, and \file{noe.agr} and placed in the default directory \directory{.\ossep{}grace}. +Returning to the sample script three Grace data files are created \file{intensities.agr} and \file{noe.agr} and placed in the default directory \directory{.\ossep{}grace}. These can be visualised by opening the file within Grace. However relax will do that for you with the commands -\begin{lstlisting}[firstnumber=46] +\begin{lstlisting}[firstnumber=45] # View the Grace files. -grace.view(file='ref.agr') -grace.view(file='sat.agr') +grace.view(file='intensities.agr') grace.view(file='noe.agr') \end{lstlisting} Modified: branches/double_rotor/sample_scripts/noe.py URL: http://svn.gna.org/viewcvs/relax/branches/double_rotor/sample_scripts/noe.py?rev=22545&r1=22544&r2=22545&view=diff ============================================================================== --- branches/double_rotor/sample_scripts/noe.py (original) +++ branches/double_rotor/sample_scripts/noe.py Wed Mar 26 18:39:06 2014 @@ -1,6 +1,6 @@ ############################################################################### # # -# Copyright (C) 2004-2013 Edward d'Auvergne # +# Copyright (C) 2004-2014 Edward d'Auvergne # # # # This file is part of the program relax (http://www.nmr-relax.com). # # # @@ -59,13 +59,11 @@ value.write(param='noe', file='noe.out', force=True) # Create grace files. -grace.write(y_data_type='ref', file='ref.agr', force=True) -grace.write(y_data_type='sat', file='sat.agr', force=True) +grace.write(y_data_type='intensities', file='intensities.agr', force=True) grace.write(y_data_type='noe', file='noe.agr', force=True) # View the grace files. -grace.view(file='ref.agr') -grace.view(file='sat.agr') +grace.view(file='intensities.agr') grace.view(file='noe.agr') # Write the results. Modified: branches/double_rotor/test_suite/system_tests/noe.py URL: http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/system_tests/noe.py?rev=22545&r1=22544&r2=22545&view=diff ============================================================================== --- branches/double_rotor/test_suite/system_tests/noe.py (original) +++ branches/double_rotor/test_suite/system_tests/noe.py Wed Mar 26 18:39:06 2014 @@ -171,7 +171,64 @@ i += 1 # The real Grace file data. - data = [[], [], [ + data = [[ + '@version 50121\n', + '@page size 842, 595\n', + '@with g0\n', + '@ view 0.15, 0.15, 1.28, 0.85\n', + '@ xaxis label "Residue number"\n', + '@ xaxis label char size 1.00\n', + '@ xaxis tick major size 0.50\n', + '@ xaxis tick major linewidth 0.5\n', + '@ xaxis tick minor linewidth 0.5\n', + '@ xaxis tick minor size 0.25\n', + '@ xaxis ticklabel char size 0.70\n', + '@ yaxis label "Peak intensity"\n', + '@ yaxis label char size 1.00\n', + '@ yaxis tick major size 0.50\n', + '@ yaxis tick major linewidth 0.5\n', + '@ yaxis tick minor linewidth 0.5\n', + '@ yaxis tick minor size 0.25\n', + '@ yaxis ticklabel char size 0.70\n', + '@ legend off\n', + '@ legend box fill pattern 1\n', + '@ legend char size 1.0\n', + '@ frame linewidth 0.5\n', + '@ s0 symbol 1\n', + '@ s0 symbol size 0.45\n', + '@ s0 symbol linewidth 0.5\n', + '@ s0 errorbar size 0.5\n', + '@ s0 errorbar linewidth 0.5\n', + '@ s0 errorbar riser linewidth 0.5\n', + '@ s0 legend "ref_ave"\n', + '@ s1 symbol 2\n', + '@ s1 symbol size 0.45\n', + '@ s1 symbol linewidth 0.5\n', + '@ s1 errorbar size 0.5\n', + '@ s1 errorbar linewidth 0.5\n', + '@ s1 errorbar riser linewidth 0.5\n', + '@ s1 legend "sat_ave"\n', + '@target G0.S0\n', + '@type xy\n', + '4 148614.000000000000000 \n', + '5 166842.000000000000000 \n', + '6 128690.000000000000000 \n', + '40 99566.000000000000000 \n', + '40 270047.000000000000000 \n', + '55 130959.000000000000000 \n', + '&\n', + '@target G0.S1\n', + '@type xy\n', + '4 5050.000000000000000 \n', + '5 51643.000000000000000 \n', + '6 53663.000000000000000 \n', + '40 -65111.000000000000000 \n', + '40 -181131.000000000000000 \n', + '55 -105322.000000000000000 \n', + '&\n', + '@with g0\n', + '@autoscale\n' + ], [ '@version 50121\n', '@page size 842, 595\n', '@with g0\n', @@ -225,7 +282,7 @@ ]] # Check the Grace files. - ids = ['ref', 'sat', 'noe'] + ids = ['intensities', 'noe'] for i in range(len(ids)): # The file name. file_name = "%s.agr" % ids[i] Modified: branches/double_rotor/test_suite/system_tests/scripts/noe/noe.py URL: http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/system_tests/scripts/noe/noe.py?rev=22545&r1=22544&r2=22545&view=diff ============================================================================== --- branches/double_rotor/test_suite/system_tests/scripts/noe/noe.py (original) +++ branches/double_rotor/test_suite/system_tests/scripts/noe/noe.py Wed Mar 26 18:39:06 2014 @@ -47,8 +47,7 @@ value.write(param='noe', file='devnull', force=True) # Create grace files. -grace.write(y_data_type='ref', file='ref.agr', dir=ds.tmpdir, force=True) -grace.write(y_data_type='sat', file='sat.agr', dir=ds.tmpdir, force=True) +grace.write(y_data_type='intensities', file='intensities.agr', dir=ds.tmpdir, force=True) grace.write(y_data_type='noe', file='noe.agr', dir=ds.tmpdir, force=True) # Write the results.