Author: bugman Date: Mon Sep 22 12:19:36 2014 New Revision: 25950 URL: http://svn.gna.org/viewcvs/relax?rev=25950&view=rev Log: Added new arguments to the frame order auto-analysis for the frame_order.simulate user function. These are the brownian_step_size, brownian_snapshot and brownian_total arguments which are passed directly into the frame_order.simulate user function. This gives the user more control, as well as allowing the test suite to speed up this part of the analysis. Modified: branches/frame_order_cleanup/auto_analyses/frame_order.py Modified: branches/frame_order_cleanup/auto_analyses/frame_order.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/auto_analyses/frame_order.py?rev=25950&r1=25949&r2=25950&view=diff ============================================================================== --- branches/frame_order_cleanup/auto_analyses/frame_order.py (original) +++ branches/frame_order_cleanup/auto_analyses/frame_order.py Mon Sep 22 12:19:36 2014 @@ -56,7 +56,7 @@ class Frame_order_analysis: """The frame order auto-analysis protocol.""" - def __init__(self, data_pipe_full=None, data_pipe_subset=None, pipe_bundle=None, results_dir=None, opt_rigid=None, opt_subset=None, opt_full=None, opt_mc=None, mc_sim_num=500, models=MODEL_LIST_NONREDUNDANT): + def __init__(self, data_pipe_full=None, data_pipe_subset=None, pipe_bundle=None, results_dir=None, opt_rigid=None, opt_subset=None, opt_full=None, opt_mc=None, mc_sim_num=500, models=MODEL_LIST_NONREDUNDANT, brownian_step_size=2.0, brownian_snapshot=10, brownian_total=1000): """Perform the full frame order analysis. @param data_pipe_full: The name of the data pipe containing all of the RDC and PCS data. @@ -79,6 +79,12 @@ @type mc_sim_num: int @keyword models: The frame order models to use in the analysis. The 'rigid' model must be included as this is essential for the analysis. @type models: list of str + @keyword brownian_step_size: The step_size argument for the pseudo-Brownian dynamics simulation frame_order.simulate user function. + @type brownian_step_size: float + @keyword brownian_snapshot: The snapshot argument for the pseudo-Brownian dynamics simulation frame_order.simulate user function. + @type brownian_snapshot: int + @keyword brownian_total: The total argument for the pseudo-Brownian dynamics simulation frame_order.simulate user function. + @type brownian_total: int """ # Execution lock. @@ -98,6 +104,9 @@ self.opt_full = opt_full self.opt_mc = opt_mc self.mc_sim_num = mc_sim_num + self.brownian_step_size = brownian_step_size + self.brownian_snapshot = brownian_snapshot + self.brownian_total = brownian_total # Re-order the models to enable the parameter nesting protocol. self.models = self.reorder_models(models) @@ -673,7 +682,7 @@ if self.read_results(model=model, pipe_name=self.pipe_name_dict[model]): # The PDB representation of the model and the pseudo-Brownian dynamics simulation (in case this was not completed correctly). self.interpreter.frame_order.pdb_model(dir=self.model_directory(model), force=True) - self.interpreter.frame_order.simulate(dir=self.model_directory(model), force=True) + self.interpreter.frame_order.simulate(dir=self.model_directory(model), step_size=self.brownian_step_size, snapshot=self.brownian_snapshot, total=self.brownian_total, force=True) # Nothing more to do. return @@ -725,7 +734,7 @@ # The PDB representation of the model and the pseudo-Brownian dynamics simulation. self.interpreter.frame_order.pdb_model(dir=self.model_directory(model), force=True) - self.interpreter.frame_order.simulate(dir=self.model_directory(model), force=True) + self.interpreter.frame_order.simulate(dir=self.model_directory(model), step_size=self.brownian_step_size, snapshot=self.brownian_snapshot, total=self.brownian_total, force=True) def print_results(self): @@ -915,7 +924,7 @@ # The PDB representation of the model and the pseudo-Brownian dynamics simulation. self.interpreter.frame_order.pdb_model(dir=self.model_directory(model), force=True) - self.interpreter.frame_order.simulate(dir=self.model_directory(model), force=True) + self.interpreter.frame_order.simulate(dir=self.model_directory(model), step_size=self.brownian_step_size, snapshot=self.brownian_snapshot, total=self.brownian_total, force=True) # Create the visualisation script. subsection(file=sys.stdout, text="Creating a PyMOL visualisation script.")