Recipe: softwalker+gmn

created by gmn

Profile

• Name: softwalker+gmn
• ID: 107983
• Shared with: Public
• Parent: None
• Children:
  • softwalker+gmn (COPY)
• Created on: September 21, 2022 at 22:12 PM UTC
• Updated on: May 25, 2023 at 02:56 AM UTC

Code

--[[------------------------------------------------------------------------------------------------
-- ST - softwalker v1.0.0.0.
-- gently LWS (Local Wiggle Segments) protein in a way which prevents stiffening.

Copyright (C) 2011 Seagat2011 <http://fold.it/port/user/1992490>
Copyright (C) 2011 thom001 <http://fold.it/port/user/172510>

    This program is free software: you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.

    This program is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU General Public License for more details.

    You should have received a copy of the GNU General Public License
    along with this program.  If not, see <http://www.gnu.org/licenses/>.

$Id$

- Port to APIv2 by SemperRabbit 20220911

------------------------------------------------------------------------------------------------]]--
-- OPTIONS
local duration = 25 -- LWS duration

---------------------------------------------------------------------------------------------------
local function _floor ( seg ) -- math: round upward to nearest whole number ( integer )
	local n = seg.count  / seg.groups
	return  n - n % 1
end

local function select_range ( seg ) -- Select the next index range, according to the required number of groups, then return the next index.

	local i
	local c
	local g

	i = seg.idx
	g = _floor ( seg )
	c = seg.count
	selection.DeselectAll ( )

	if i + g <= c then
		print ( "Range: ", i, " - ", i + g ) 
		selection.SelectRange ( i, i + g )
		if i + g + 1 <= c then
			seg.idx = i + g + 1
		else
			seg.idx = c
		end
	else
		print ( "Ending Range: ", i, " - ", c ) 
		selection.SelectRange ( i, c )
	end 
	return seg
end

local function set_range ( seg ) -- Set the total segment count into groups
	seg.groups = seg.groups * 2
	return seg
end

local function lws ( seg ) -- Continue with LWS while threshold is met
	local a
	local b
	local duration
	local deep_duration
	duration = seg.duration
	a = current.GetScore (  )
	structure.LocalWiggleSelected ( duration )
	b = current.GetScore (  ) 
	while ( b - a > seg.thr ) do
		print ( "Gain: ", b, "  + ", b - a )
		a = current.GetScore (  )
		structure.LocalWiggleSelected ( duration )
		b = current.GetScore (  ) 
	end
	recentbest.Restore ( )
end

recentbest.Restore ( )
print ( "Starting score  =  ", current.GetScore (  ) )

while ( 1 ) do				-- local wiggle Init
	seg = { 
		thr = 10,
		idx = 1,
		idx_reset = 1,
		groups = 2,
		groups_reset = 2,
		duration = duration,
		count = structure.GetCount ( ),
	}		

	duration = duration + 1
	
	while ( 1 ) do			-- local wiggle at this threshold
		print ( "\nStep_", seg.thr, "\n\n" )
		while ( 1 ) do		-- local wiggle at this range
			while ( 1 ) do	-- local wiggle at this index	
				local idx = seg.idx
				seg = select_range ( seg )
				lws ( seg )
				if idx == seg.idx then break end
			end -- while ( 1 )		
			seg.idx = seg.idx_reset
			seg = set_range ( seg )
			print ( "\n" )
			if seg.groups > seg.count then break end
		end -- while ( 1 )		
		seg.groups = seg.groups_reset 
		selection.SelectAll ( )
		structure.WiggleAll ( duration )
		structure.ShakeSidechainsAll ( 1 )
		if seg.thr > 0.0002 then
			seg.thr = seg.thr / 5 
		else
			break
		end

	end -- while ( 1 )		

end -- while ( 1 )