r10738 - /1.3/auto_analyses/stereochem_analysis.py -- February 18, 2010 - 16:32

Author: bugman
Date: Thu Feb 18 16:32:06 2010
New Revision: 10738

URL: http://svn.gna.org/viewcvs/relax?rev=10738&view=rev
Log:
A results directory can now be specified in the stereochem_analysis 
auto-analysis.

This is not being used yet.


Modified:
    1.3/auto_analyses/stereochem_analysis.py

Modified: 1.3/auto_analyses/stereochem_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/auto_analyses/stereochem_analysis.py?rev=10738&r1=10737&r2=10738&view=diff
==============================================================================
--- 1.3/auto_analyses/stereochem_analysis.py (original)
+++ 1.3/auto_analyses/stereochem_analysis.py Thu Feb 18 16:32:06 2010
@@ -65,11 +65,12 @@
 class Stereochem_analysis:
     """Class for performing the relative stereochemistry analysis."""
 
-    def __init__(self, stage=1, num_ens=10000, num_models=10, configs=None, 
snapshot_dir='snapshots', snapshot_min=None, snapshot_max=None, pseudo=None, 
noe_file=None, rdc_name=None, rdc_file=None, rdc_spin_id_col=None, 
rdc_mol_name_col=None, rdc_res_num_col=None, rdc_res_name_col=None, 
rdc_spin_num_col=None, rdc_spin_name_col=None, rdc_data_col=None, 
rdc_error_col=None, bond_length=None, log=None, bucket_num=200, 
lower_lim_noe=0.0, upper_lim_noe=600.0, lower_lim_rdc=0.0, upper_lim_rdc=1.0):
+    def __init__(self, stage=1, results_dir=None, num_ens=10000, 
num_models=10, configs=None, snapshot_dir='snapshots', snapshot_min=None, 
snapshot_max=None, pseudo=None, noe_file=None, rdc_name=None, rdc_file=None, 
rdc_spin_id_col=None, rdc_mol_name_col=None, rdc_res_num_col=None, 
rdc_res_name_col=None, rdc_spin_num_col=None, rdc_spin_name_col=None, 
rdc_data_col=None, rdc_error_col=None, bond_length=None, log=None, 
bucket_num=200, lower_lim_noe=0.0, upper_lim_noe=600.0, lower_lim_rdc=0.0, 
upper_lim_rdc=1.0):
         """Set up the analysis."""
 
         # Store all the args.
         self.stage=stage
+        self.results_dir = results_dir
         self.num_ens=num_ens
         self.num_models=num_models
         self.configs=configs
@@ -101,6 +102,9 @@
         self.interpreter.populate_self()
         self.interpreter.on(verbose=False)
 
+        # Create the results directory.
+        mkdir_nofail(self.results_dir)
+
         # Create a directory for log files.
         if self.log:
             mkdir_nofail("logs")