r10722 - /1.3/sample_scripts/stereochem_analysis.py -- February 18, 2010 - 14:10

Author: bugman
Date: Thu Feb 18 14:10:07 2010
New Revision: 10722

URL: http://svn.gna.org/viewcvs/relax?rev=10722&view=rev
Log:
Modified the script so that __init__ sets up the class and run() executes the 
analysis.

This is not implemented on the other side yet.


Modified:
    1.3/sample_scripts/stereochem_analysis.py

Modified: 1.3/sample_scripts/stereochem_analysis.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/stereochem_analysis.py?rev=10722&r1=10721&r2=10722&view=diff
==============================================================================
--- 1.3/sample_scripts/stereochem_analysis.py (original)
+++ 1.3/sample_scripts/stereochem_analysis.py Thu Feb 18 14:10:07 2010
@@ -83,32 +83,33 @@
 UPPER_LIM_RDC = 1.0
 
 
-# Code execution.
+# Set up and code execution.
 Stereochem_analysis(
-        stage=STAGE,
-        num_ens=NUM_ENS,
-        num_models=NUM_MODELS,
-        configs=CONFIGS,
-        snapshot_dir=SNAPSHOT_DIR,
-        snapshot_min=SNAPSHOT_MIN,
-        snapshot_max=SNAPSHOT_MAX,
-        pseudo=PSEUDO,
-        noe_file=NOE_FILE,
-        rdc_name=RDC_NAME,
-        rdc_file=RDC_FILE,
-        rdc_spin_id_col=RDC_SPIN_ID_COL,
-        rdc_mol_name_col=RDC_MOL_NAME_COL,
-        rdc_res_num_col=RDC_RES_NUM_COL,
-        rdc_res_name_col=RDC_RES_NAME_COL,
-        rdc_spin_num_col=RDC_SPIN_NUM_COL,
-        rdc_spin_name_col=RDC_SPIN_NAME_COL,
-        rdc_data_col=RDC_DATA_COL,
-        rdc_error_col=RDC_ERROR_COL,
-        bond_length=BOND_LENGTH,
-        log=LOG,
-        bucket_num=BUCKET_NUM,
-        lower_lim_noe=LOWER_LIM_NOE,
-        upper_lim_noe=UPPER_LIM_NOE,
-        lower_lim_rdc=LOWER_LIM_RDC,
-        upper_lim_rdc=UPPER_LIM_RDC
+    stage=STAGE,
+    num_ens=NUM_ENS,
+    num_models=NUM_MODELS,
+    configs=CONFIGS,
+    snapshot_dir=SNAPSHOT_DIR,
+    snapshot_min=SNAPSHOT_MIN,
+    snapshot_max=SNAPSHOT_MAX,
+    pseudo=PSEUDO,
+    noe_file=NOE_FILE,
+    rdc_name=RDC_NAME,
+    rdc_file=RDC_FILE,
+    rdc_spin_id_col=RDC_SPIN_ID_COL,
+    rdc_mol_name_col=RDC_MOL_NAME_COL,
+    rdc_res_num_col=RDC_RES_NUM_COL,
+    rdc_res_name_col=RDC_RES_NAME_COL,
+    rdc_spin_num_col=RDC_SPIN_NUM_COL,
+    rdc_spin_name_col=RDC_SPIN_NAME_COL,
+    rdc_data_col=RDC_DATA_COL,
+    rdc_error_col=RDC_ERROR_COL,
+    bond_length=BOND_LENGTH,
+    log=LOG,
+    bucket_num=BUCKET_NUM,
+    lower_lim_noe=LOWER_LIM_NOE,
+    upper_lim_noe=UPPER_LIM_NOE,
+    lower_lim_rdc=LOWER_LIM_RDC,
+    upper_lim_rdc=UPPER_LIM_RDC
 )
+Stereochem_analysis.run()