Hi Troels, A better way to handle this would be to pass in an array of 4 values for the isosurface levels into write_program(). Then you can change these values as needed in pipe_control.opendx and not have to worry about what happens in lib.software.opendx ever again. It would decouple the logic and be much more flexible.
Regards, Edward On 9 May 2014 17:33, <[email protected]> wrote: > Author: tlinnet > Date: Fri May 9 17:33:05 2014 > New Revision: 23132 > > URL: http://svn.gna.org/viewcvs/relax?rev=23132&view=rev > Log: > Made collecting of min, max and median value of chi2, when creating the chi2 > map. > > task #7792: (https://gna.org/task/?7792) Make the dx.map write suggest chi > surface values. > > Modified: > trunk/pipe_control/opendx.py > > Modified: trunk/pipe_control/opendx.py > URL: > http://svn.gna.org/viewcvs/relax/trunk/pipe_control/opendx.py?rev=23132&r1=23131&r2=23132&view=diff > ============================================================================== > --- trunk/pipe_control/opendx.py (original) > +++ trunk/pipe_control/opendx.py Fri May 9 17:33:05 2014 > @@ -24,7 +24,7 @@ > > > # Python module imports. > -from numpy import float64, array, zeros > +from numpy import float64, array, median, zeros > from time import asctime, localtime > > # relax module imports. > @@ -164,8 +164,11 @@ > # Create the strings associated with the map axes. > self.map_axes() > > + # Generate the map. > + self.create_map() > + > # Create the OpenDX .net program file. > - write_program(file_prefix=self.file_prefix, > point_file=self.point_file, dir=self.dir, inc=self.inc, N=self.n, > num_points=self.num_points, labels=self.labels, > tick_locations=self.tick_locations, tick_values=self.tick_values, > date=self.date) > + write_program(file_prefix=self.file_prefix, > point_file=self.point_file, dir=self.dir, inc=self.inc, N=self.n, > num_points=self.num_points, labels=self.labels, > tick_locations=self.tick_locations, tick_values=self.tick_values, > date=self.date, min_chi2=self.min_chi2, max_chi2=self.max_chi2, > median_chi2=self.median_chi2) > > # Create the OpenDX .cfg program configuration file. > write_config(file_prefix=self.file_prefix, dir=self.dir, > date=self.date) > @@ -176,9 +179,6 @@ > # Create the OpenDX .general and data files for the given point. > if self.num_points > 1: > write_point(file_prefix=self.point_file, dir=self.dir, > inc=self.inc, point=self.point, num_points=self.num_points, > bounds=self.bounds, N=self.n) > - > - # Generate the map. > - self.create_map() > > > def create_map(self): > @@ -211,6 +211,11 @@ > percent = 0.0 > percent_inc = 100.0 / (self.inc + 1.0)**(self.n - 1.0) > print("%-10s%8.3f%-1s" % ("Progress:", percent, "%")) > + > + # Define min/max chi2 values. > + min_chi2 = 1e20 > + max_chi2 = 1. > + all_chi = [] > > # Fix the diffusion tensor. > unfix = False > @@ -257,6 +262,14 @@ > else: > map_file.write("%30f\n" % chi2) > > + # Save min and max values of chi2. > + all_chi.append(chi2) > + if chi2 < min_chi2: > + min_chi2 = chi2 > + > + if chi2 > max_chi2: > + max_chi2 = chi2 > + > # Increment the value of the third parameter. > values[2] = values[2] + self.step_size[2] > > @@ -274,6 +287,11 @@ > if unfix: > cdp.diff_tensor.fixed = False > > + # Save the min/max chi2 values. > + self.min_chi2 = min_chi2 > + self.max_chi2 = max_chi2 > + # Save the median chi2 value. > + self.median_chi2 = median(array(all_chi)) > > def map_axes(self): > """Function for creating labels, tick locations, and tick values for > an OpenDX map.""" > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-commits mailing list > [email protected] > > 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 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] 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-devel
