Author: bugman
Date: Tue Oct 27 10:59:25 2009
New Revision: 9794
URL: http://svn.gna.org/viewcvs/relax?rev=9794&view=rev
Log:
Added user variable checking to the full_analysis.py script.
This is in response to Tiago Pais's <tpais att itqb dot unl dot pt> post at
https://mail.gna.org/public/relax-users/2009-10/msg00009.html (Message-id:
<E45CDDF4A4E54B34A36BFBA62E6BFF20@Mercurio>).
Modified:
1.3/sample_scripts/full_analysis.py
Modified: 1.3/sample_scripts/full_analysis.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/full_analysis.py?rev=9794&r1=9793&r2=9794&view=diff
==============================================================================
--- 1.3/sample_scripts/full_analysis.py (original)
+++ 1.3/sample_scripts/full_analysis.py Tue Oct 27 10:59:25 2009
@@ -211,6 +211,9 @@
# Setup.
self.relax = relax
+ # User variable checks.
+ self.check_vars()
+
# MI - Local tm.
################
@@ -387,6 +390,94 @@
raise RelaxError("Unknown diffusion model, change the value of
'DIFF_MODEL'")
+ def check_vars(self):
+ """Check that the user has set the variables correctly."""
+
+ # The diff model.
+ valid_models = ['local_tm', 'sphere', 'oblate', 'prolate',
'ellipsoid', 'final']
+ if DIFF_MODEL not in valid_models:
+ raise RelaxError("The DIFF_MODEL user variable '%s' is
incorrectly set. It must be one of %s." % (DIFF_MODEL, valid_models))
+
+ # Model-free models.
+ mf_models = ['m0', 'm1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8',
'm9']
+ local_tm_models = ['tm0', 'tm1', 'tm2', 'tm3', 'tm4', 'tm5', 'tm6',
'tm7', 'tm8', 'tm9']
+ if not isinstance(MF_MODELS, list):
+ raise RelaxError("The MF_MODELS user variable must be a list.")
+ if not isinstance(LOCAL_TM_MODELS, list):
+ raise RelaxError("The LOCAL_TM_MODELS user variable must be a
list.")
+ for i in range(len(MF_MODELS)):
+ if MF_MODELS[i] not in mf_models:
+ raise RelaxError("The MF_MODELS user variable '%s' is
incorrectly set. It must be one of %s." % (MF_MODELS, mf_models))
+ for i in range(len(LOCAL_TM_MODELS)):
+ if LOCAL_TM_MODELS[i] not in local_tm_models:
+ raise RelaxError("The LOCAL_TM_MODELS user variable '%s' is
incorrectly set. It must be one of %s." % (LOCAL_TM_MODELS, local_tm_models))
+
+ # PDB file.
+ if PDB_FILE and not isinstance(PDB_FILE, str):
+ raise RelaxError("The PDB_FILE user variable '%s' is incorrectly
set. It should either be a string or None." % PDB_FILE)
+
+ # Sequence data.
+ if not isinstance(SEQ_ARGS, list):
+ raise RelaxError("The SEQ_ARGS user variable '%s' must be a
list." % SEQ_ARGS)
+ if len(SEQ_ARGS) != 8:
+ raise RelaxError("The SEQ_ARGS user variable '%s' must be a list
with eight elements." % SEQ_ARGS)
+ if not isinstance(SEQ_ARGS[0], str):
+ raise RelaxError("The file name component of the SEQ_ARGS user
variable '%s' must be a string." % SEQ_ARGS)
+ for i in range(1, 8):
+ if SEQ_ARGS[i] != None and not isinstance(SEQ_ARGS[i], int):
+ raise RelaxError("The column components of the SEQ_ARGS user
variable '%s' must be either None or integers." % SEQ_ARGS)
+
+ # Atom name.
+ if not isinstance(HET_NAME, str):
+ raise RelaxError("The HET_NAME heteronucleus atom name user
variable '%s' must be a string." % HET_NAME)
+
+ # Relaxation data.
+ if not isinstance(RELAX_DATA, list):
+ raise RelaxError("The RELAX_DATA user variable '%s' must be a
list." % RELAX_DATA)
+ for i in range(len(RELAX_DATA)):
+ if len(RELAX_DATA[i]) != 13:
+ raise RelaxError("The RELAX_DATA user variable component
'%s' must be a list of 13 elements." % RELAX_DATA[i])
+ if not isinstance(RELAX_DATA[i][0], str):
+ raise RelaxError("The data type component '%s' of the
RELAX_DATA user variable must be a string." % RELAX_DATA[i][0])
+ if not isinstance(RELAX_DATA[i][1], str):
+ raise RelaxError("The frequency label component '%s' of the
RELAX_DATA user variable must be a string." % RELAX_DATA[i][1])
+ if not isinstance(RELAX_DATA[i][2], float):
+ raise RelaxError("The frequency component '%s' of the
RELAX_DATA user variable must be a floating point number." % RELAX_DATA[i][2])
+ if not isinstance(RELAX_DATA[i][3], str):
+ raise RelaxError("The file name component '%s' of the
RELAX_DATA user variable must be a string." % RELAX_DATA[i][3])
+ for j in range(4, 13):
+ if RELAX_DATA[i][j] != None and not
isinstance(RELAX_DATA[i][j], int):
+ raise RelaxError("The column components of the
RELAX_DATA user variable '%s' must be either None or integers." %
RELAX_DATA[i])
+
+ # Unresolved and exclude files.
+ if UNRES and not isinstance(UNRES, str):
+ raise RelaxError("The UNRES user variable '%s' is incorrectly
set. It should either be a string or None." % UNRES)
+ if EXCLUDE and not isinstance(EXCLUDE, str):
+ raise RelaxError("The EXCLUDE user variable '%s' is incorrectly
set. It should either be a string or None." % EXCLUDE)
+
+ # Spin vars.
+ if not isinstance(BOND_LENGTH, float):
+ raise RelaxError("The BOND_LENGTH user variable '%s' is
incorrectly set. It should be a floating point number." % BOND_LENGTH)
+ if not isinstance(CSA, float):
+ raise RelaxError("The CSA user variable '%s' is incorrectly set.
It should be a floating point number." % CSA)
+ if not isinstance(HETNUC, str):
+ raise RelaxError("The HETNUC user variable '%s' is incorrectly
set. It should be a string." % HETNUC)
+ if not isinstance(PROTON, str):
+ raise RelaxError("The PROTON user variable '%s' is incorrectly
set. It should be a string." % PROTON)
+
+ # Min vars.
+ if not isinstance(GRID_INC, int):
+ raise RelaxError("The GRID_INC user variable '%s' is incorrectly
set. It should be an integer." % GRID_INC)
+ if not isinstance(MIN_ALGOR, str):
+ raise RelaxError("The MIN_ALGOR user variable '%s' is
incorrectly set. It should be a string." % MIN_ALGOR)
+ if not isinstance(MC_NUM, int):
+ raise RelaxError("The MC_NUM user variable '%s' is incorrectly
set. It should be an integer." % MC_NUM)
+
+ # Looping.
+ if not isinstance(CONV_LOOP, bool):
+ raise RelaxError("The CONV_LOOP user variable '%s' is
incorrectly set. It should be one of the booleans True or False." %
CONV_LOOP)
+
+
def convergence(self):
"""Test for the convergence of the global model."""
r9794 - /1.3/sample_scripts/full_analysis.py