Hi Troels,
Note, you have to make this optional and not the default!
Cheers,
Edward
On 10 October 2014 17:05, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Fri Oct 10 17:05:25 2014
New Revision: 26243
URL: http://svn.gna.org/viewcvs/relax?rev=26243&view=rev
Log:
Added the write out of parameters and chi2 values, when creating a
dx_map.
Task #7860(https://gna.org/task/index.php?7860): When dx_map is issued,
create a parameter file which maps parameters to chi2 value.
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=26243&r1=26242&r2=26243&view=diff
==============================================================================
--- trunk/pipe_control/opendx.py (original)
+++ trunk/pipe_control/opendx.py Fri Oct 10 17:05:25 2014
@@ -25,12 +25,13 @@
# Python module imports.
+from copy import deepcopy
from numpy import float64, array, zeros
from time import asctime, localtime
# relax module imports.
from lib.errors import RelaxError
-from lib.io import open_write_file
+from lib.io import open_write_file, write_data
from extern.numpy_future import percentile
from lib.software.opendx.files import write_config, write_general,
write_point, write_program
from pipe_control import value
@@ -107,6 +108,9 @@
self.dir = dir
self.point_file = point_file
+ # Define nested listed, which holds parameter values and chi2
value.
+ self.par_chi2_vals = []
+
# The specific analysis API object.
self.api = return_api()
@@ -163,6 +167,9 @@
# Generate the map.
self.create_map()
+ ## Generate the file with parameters and associated chi2 value.
+ self.create_par_chi2()
+
# Default the chi2 surface values, for Innermost, Inner, Middle
and Outer Isosurface.
if chi_surface == None:
all_chi2 = array(self.all_chi, float64)
@@ -202,6 +209,56 @@
map_file.close()
+ def create_par_chi2(self):
+ """Function for creating file with parameters and the chi2
value."""
+
+ # Print out.
+ print("\nCreating the file with parameters and the chi2 value.")
+
+ # Open the file.
+ par_file = open_write_file(file_name=self.file_prefix+'.par',
dir=self.dir, force=True)
+
+ # Copy the nested list to sort it.
+ par_chi2_vals_sort = deepcopy(self.par_chi2_vals)
+
+ # Then sort the value.
+ par_chi2_vals_sort.sort(key=lambda values: values[4])
+
+ # Collect the data structure, which is a list of list of
strings.
+ data = []
+ for i, line in enumerate(self.par_chi2_vals):
+ line_sort = par_chi2_vals_sort[i]
+
+ # Convert values to strings.
+ line_str = ["%3.5f"%j for j in line]
+ line_sort_str = ["%3.5f"%j for j in line_sort]
+
+ # Convert the index from float to index.
+ line_str[0] = "%i" % line[0]
+ line_sort_str[0] = "%i" % line_sort[0]
+
+ # Merge the two lists and append to data.
+ data_list = line_str + line_sort_str
+ data.append(data_list)
+
+ # Make the headings.
+ headings = ['i'] + self.params + ['chi2']
+ headings += headings
+
+ # Add "_sort" to headings.
+ headings[5] = headings[5] + "_sort"
+ headings[6] = headings[6] + "_sort"
+ headings[7] = headings[7] + "_sort"
+ headings[8] = headings[8] + "_sort"
+ headings[9] = headings[9] + "_sort"
+
+ # Write the parameters and chi2 values to file.
+ write_data(out=par_file, headings=headings, data=data)
+
+ # Close the file.
+ par_file.close()
+
+
def get_date(self):
"""Function for creating a date string."""
@@ -228,6 +285,9 @@
# Initial value of the first parameter.
values[0] = self.bounds[0, 0]
+
+ # Define counter
+ counter = 0
# Loop over the first parameter.
for i in range((self.inc + 1)):
@@ -268,6 +328,12 @@
# Save all values of chi2. To help find
reasonale level for the Innermost, Inner, Middle and Outer Isosurface.
all_chi.append(chi2)
+ # Assign value to nested list.
+ self.par_chi2_vals.append([counter, values[0],
values[1], values[2], chi2])
+
+ # Add to counter.
+ counter += 1
+
# Increment the value of the third parameter.
values[2] = values[2] + self.step_size[2]
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
relax-commits@xxxxxxx
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
relax-devel@xxxxxxx
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
Re: r26243 - /trunk/pipe_control/opendx.py