d6/d5f/elscripts_2modules_2_monte_carlo_8hh_source.html

// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-

// vi: set ts=2 noet:

//

// (c) Copyright Rosetta Commons Member Institutions.

// (c) This file is part of the Rosetta software suite and is made available under license.

// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.

// (c) For more information, see http://www.rosettacommons.org. Questions about this can be

// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.


/// @file   protocols/elscripts/modules/MonteCarlo.hh

/// @brief  MonteCarlo module for ElScripts

/// @author Ken Jung


#ifndef INCLUDED_protocols_elscripts_module_MonteCarlo_hh

#define INCLUDED_protocols_elscripts_module_MonteCarlo_hh

#ifdef USELUA

namespace protocols {

namespace elscripts {

namespace modules {


// we're going with the easiest form of lua modueles because I don't know what I'm doing

std::string MonteCarlo = R"DELIM(
 ----- MonteCarlo Module ------
 if modules == nil then
   modules = {}
   setmetatable( modules, {__index = _G} )
 end
 modules.MonteCarlo = function ( pose, mover, filter, trials, temp)
   if pose == nil then error("Syntax: modules.MonteCarlo( pose, mover, filter, optional: trials, temp )") end
   if mover == nil then error("Syntax: modules.MonteCarlo( pose, mover, filter, optional: trials, temp )") end
   if filter == nil then error("Syntax: modules.MonteCarlo( pose, mover, filter, optional: trials, temp )") end
   if trials == nil then trials = 10 end
   if temp == nil then temp = 1 end

   math.randomseed( os.time() )
   local oldscore = filter( pose )
   local accepted = pose:clone()
   local working_pose = pose:clone()
   local accept_counter = 0
   for i=1,trials do
     mover( working_pose )
     local currentscore = filter( working_pose )
     if currentscore == nil then error('Filter function returning nil, fix that') end
     if currentscore < oldscore then
       accept_counter = accept_counter + 1
       accepted = working_pose
       oldscore = currentscore
     elseif math.random() >= math.exp( math.min(40, math.max( -40, (oldscore - currentscore)/temp ) ) ) then
       accept_counter = accept_counter + 1
       accepted = working_pose
       oldscore = currentscore
     end
   end
   print('Finished Monte Carlo. Out of '..trials..' trials '..accept_counter..' accepted')
 end
 )DELIM";


} //modules

} //elscripts

} //protocols

#endif

#endif