r24517 - in /branches/frame_order_cleanup: specific_analyses/frame_order/ target_functions/ -- July 10, 2014 - 19:04

Author: bugman
Date: Thu Jul 10 19:04:37 2014
New Revision: 24517

URL: http://svn.gna.org/viewcvs/relax?rev=24517&view=rev
Log:
Parallelised the frame order optimisation code to run on clusters or 
multi-core systems via OpenMPI.

The optimisation code has been split into the three standard parts of the 
multi-processor:

- Frame_order_memo is the new Memo object used to store data on the master 
for use when data is
returned from the slaves.

- Frame_order_minimise_command is the Slave_command which stored all required 
data for the
optimisation, is pickled and sent to a slave, sets up the target function, 
and then performs
optimisation.

- Frame_order_result_command is the Result_command initialised by the 
Slave_command on the slave for
pickling and returning results to the master.

To avoid pickling the target function class, which is not possible, the 
store_bc_data() and
target_fn_setup() functions of the specific_analyses.frame_order.optimisation 
module have been
redesigned to work with basic data structures rather than the target function 
class directly.  The
target_fn_setup() function no longer returns an initialised target function 
class, but rather all
the data assembled prior to the initialisation.  And the target function 
class was itself modified
so that pcs_theta and rdc_theta are always defined to allow the 
store_bc_data() function to be used
successfully.

This parallelisation currently only allows the Monte Carlo simulations to be 
run on slave
processors.


Modified:
    branches/frame_order_cleanup/specific_analyses/frame_order/api.py
    branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
    branches/frame_order_cleanup/target_functions/frame_order.py

[This mail would be too long, it was shortened to contain the URLs only.]

Modified: branches/frame_order_cleanup/specific_analyses/frame_order/api.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/api.py?rev=24517&r1=24516&r2=24517&view=diff

Modified: 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py?rev=24517&r1=24516&r2=24517&view=diff

Modified: branches/frame_order_cleanup/target_functions/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/frame_order.py?rev=24517&r1=24516&r2=24517&view=diff