scandump.m
1aeecfb0cfcflammm-master-deprecated

scandump.m
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			function [varargout] = scandump(varargin)
			% Function to scan LAMMPS dump file
			% Input is dumpfile name
			% Output is a structure with the following members
			% .timestep --> column vector with all the timesteps
			% .natoms --> column vector with number of atoms in each timestep
			% .position --> column vector with position (for input into readdump)
			% .ncol --> column vector with number of columns
			% .boxbound --> 3 by 3 by N (number of time steps) 3D array with
			% [xlo xhi
			% ylo yhi
			% zlo zhi];
			% Example
			% dump = scandump('dump.LAMMPS');
			%
			% See also readdump_one, scandump
			%
			% Author : Arun K. Subramaniyan
			% sarunkarthi@gmail.com
			% http://web.ics.purdue.edu/~asubrama/pages/Research_Main.htm
			% School of Aeronautics and Astronautics
			% Purdue University, West Lafayette, IN - 47907, USA.

			try
			dump = fopen(varargin{1},'r');
			catch
			error('Dumpfile not found!');
			end

			i = 1;
			out.position(i,1) = 0;

			while ~feof(dump)
			id = fgetl(dump);
			switch id
			case 'ITEM: TIMESTEP'
			out.timestep(i,1) = str2num(fgetl(dump));
			case 'ITEM: NUMBER OF ATOMS'
			out.Natoms(i,1) = str2num(fgetl(dump));
			case 'ITEM: BOX BOUNDS'
			out.boxbound(1,:,i) = str2num(fgetl(dump));
			out.boxbound(2,:,i) = str2num(fgetl(dump));
			out.boxbound(3,:,i) = str2num(fgetl(dump));
			case 'ITEM: ATOMS'
			t = str2num(fgetl(dump));
			out.ncol(i,1) = length(t);
			for j = 2 : 1 : out.Natoms(i,1)
			fgetl(dump);
			end
			out.position(i+1,1) = ftell(dump);
			i = i+1;
			end
			end

			% Output
			varargout{1} = out;