SASA All Residue Calculator 1.2
-------------------------------

REQUIREMENTS: VMD Version 1.8.3 or greater

CHANGELOG:
        1.1 fixed some wrong variable names
	1.2 fixed bug in internal representation of SASA values
		worked correctly only for selection 0 - some value, otherwise
		crashed
		script is now using arrays instead of lists
		
DESCRIPTION:
	Script for detailed SASA analysis. Calculates SASA for every residue
	of a given selection (e.g. protein) ad prints it out. It can be used
	to identify residues more/less exposed to the solvent. Works also 
	for whole trajectories, were it calculates average SASA value.

HOW IT WORKS:
	Takes one frame after another. Splits given selection to single residues
	and calculates SASA for each of them by using
	measure sasa _radius_ _whole_sel_ -restrict _residue_
	construct.
	This procedure can be very time consuming (360 residue protein, 2000 frames
	trajectory = 7 hours on 3GHz Athlon).
	See the script itself for more information.

PROCEDURES:
	getAllResSASA - main procedure

EXAMPLE USAGE AND OUTPUT:
	usage:
	getAllResSASA "selection" probe_radius <startframe <endframe>>
	Optional startframe/endframe parameters define range of frames from
	the trajectory, that should be analyzed. If omitted, whole trajectory
	is parsed.
	
	example:
	source _sasa_res.tcl
	getAllResSASA "protein" 1.5 1 100
	This performs the analysis on frames 1 to 100 of the trajectory and 
	prints average SASA values for every residue of the protein to file
	res_sasa.dat using following format
	    residue resname SASA
	i.e.,
	    0 GLU 195.54
	    1 THR 140.93
	    2 THR 66.38
	    3 ALA 7.58
	    4 LEU 0.51
	    5 VAL 0.59
	    ...
	
DOWNLOAD FILE:
	_sasa_res.tcl

AUTHOR:
	Lubos Vrbka (lubos (dot) vrbka (at) gmail (dot) com)