Author: bugman
Date: Thu Nov 30 10:37:25 2006
New Revision: 2895
URL: http://svn.gna.org/viewcvs/relax?rev=2895&view=rev
Log:
Renamed the Numeric matrix 'select_sim' to 'all_select_sim'.
This matrix contains the Monte Carlo simulation selection status of all spin
systems of all
simulations. Hence the name 'all_select_sim' has been chosen to
differentiate it from the array
'select_sim' stored at 'self.relax.data.res[run]'.
Modified:
1.3/generic_fns/monte_carlo.py
1.3/specific_fns/model_free.py
Modified: 1.3/generic_fns/monte_carlo.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/monte_carlo.py?rev=2895&r1=2894&r2=2895&view=diff
==============================================================================
--- 1.3/generic_fns/monte_carlo.py (original)
+++ 1.3/generic_fns/monte_carlo.py Thu Nov 30 10:37:25 2006
@@ -307,7 +307,7 @@
self.relax.data.sim_state[self.run] = 1
- def select_all_sims(self, number=None, select_sim=None):
+ def select_all_sims(self, number=None, all_select_sim=None):
"""Function for setting the select flag of all simulations of all
instances to one."""
# Function type.
@@ -321,32 +321,30 @@
num_instances = count_num_instances(self.run)
# Create the selected simulation array with all simulations selected.
- if select_sim == None:
- all_selected = ones(number)
+ if all_select_sim == None:
+ select_sim = ones(number)
# Loop over the instances.
for instance in xrange(num_instances):
# Set up the selected simulation array.
- if select_sim == None:
- selected_sims = all_selected
- else:
- selected_sims = select_sim[instance].tolist()
+ if all_select_sim != None:
+ select_sim = all_select_sim[instance].tolist()
# Set the selected simulation array.
- set_selected_sim(self.run, instance, selected_sims)
-
-
- def setup(self, run=None, number=None, select_sim=None):
+ set_selected_sim(self.run, instance, select_sim)
+
+
+ def setup(self, run=None, number=None, all_select_sim=None):
"""Function for setting up Monte Carlo simulations.
- @param run: The name of the run.
- @type run: str
- @param number: The number of Monte Carlo simulations to set up.
- @type number: int
- @params select_sim: The selection status of the Monte Carlo
simulations. The first
+ @param run: The name of the run.
+ @type run: str
+ @param number: The number of Monte Carlo simulations to set
up.
+ @type number: int
+ @params all_select_sim: The selection status of the Monte Carlo
simulations. The first
dimension of this matrix corresponds to the simulation and the
second corresponds to the
instance.
- @type select_sim: Numeric matrix (int)
+ @type all_select_sim: Numeric matrix (int)
"""
# Arguments.
@@ -375,4 +373,4 @@
self.relax.data.sim_state[self.run] = 1
# Select all simulations.
- self.select_all_sims(number=number, select_sim=select_sim)
+ self.select_all_sims(number=number, all_select_sim=all_select_sim)
Modified: 1.3/specific_fns/model_free.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/model_free.py?rev=2895&r1=2894&r2=2895&view=diff
==============================================================================
--- 1.3/specific_fns/model_free.py (original)
+++ 1.3/specific_fns/model_free.py Thu Nov 30 10:37:25 2006
@@ -1420,7 +1420,8 @@
# Local tm.
if name == 'local_tm' and value >= c1:
- print "The local tm parameter of " + `value` + " is greater than
" + `c1` + ", eliminating residue " + `self.relax.data.res[run][i].num` + " "
+ self.relax.data.res[run][i].name
+ print "The local tm parameter of " + `value` + " is greater than
" + `c1` + ", eliminating spin system " + `self.relax.data.res[run][i].num` +
" " + self.rel
+ax.data.res[run][i].name + " of the run " + `run`
return 1
# Internal correlation times.
@@ -3337,7 +3338,7 @@
nucleus_set = 0
sim_num = None
sims = []
- select_sim = []
+ all_select_sim = []
diff_data_set = 0
diff_error_set = 0
diff_sim_set = None
@@ -3395,10 +3396,10 @@
if sim_num not in sims:
# Update the sims array and append an empty array to the
selected sims array.
sims.append(sim_num)
- select_sim.append([])
+ all_select_sim.append([])
# Selected simulations.
-
select_sim[-1].append(int(self.file_line[self.col['select']]))
+
all_select_sim[-1].append(int(self.file_line[self.col['select']]))
# Diffusion tensor data.
if self.data_set == 'value' and not diff_data_set:
@@ -3437,10 +3438,10 @@
# Set up the simulations.
if len(sims):
# Convert the selected simulation array of arrays into a Numeric
matrix and transpose it.
- select_sim = transpose(array(select_sim))
+ all_select_sim = transpose(array(all_select_sim))
# Set up the Monte Carlo simulations.
- self.relax.generic.monte_carlo.setup(self.run, number=len(sims),
select_sim=select_sim)
+ self.relax.generic.monte_carlo.setup(self.run, number=len(sims),
all_select_sim=all_select_sim)
def read_columnar_sequence(self):
r2895 - in /1.3: generic_fns/monte_carlo.py specific_fns/model_free.py