LammpsStrWrite.m

function LammpsStrWrite(data,name_output)
%% Description
%
% *Command*:
% LammpsStrWrite(data,name_output);
%
% *Input*:
% data is the structure generated by LammpsStrGenerate.
% name_output is the name of .data file that you will write.

%% Setting Variables

desc_data   = [
        data.num_atoms
        0
        0
        0
        0
        data.num_atom_types
        0
        0
        0
        0
        ];
    
try     % Detecting whether bonds information are contained in data.
    desc_data(2)   =  [data.num_bonds];
    desc_data(7)   =  [data.num_bond_types];
end

try     % Detecting whether angles information are contained in data.
    desc_data(3)   =  [data.num_angles];
    desc_data(8)   =  [data.num_angle_types];
end

desc_name   = [
    "atoms"
    "bonds"
    "angles"
    "dihedrals"
    "impropers"
    "atom types"
    "bond types"
    "angle types"
    "dihedral types"
    "improper types"
    ];

num_desc = length(desc_data);

fidout = fopen(name_output, 'w');

%% File Date

col_first = ['Lammps file creat at ',datestr(now),'\n\n'];
fprintf(fidout,col_first);

%% File Information

for desc = 1:num_desc
    fprintf(fidout,"%-6d\t%s\n",desc_data(desc),desc_name(desc));
end

fprintf(fidout,'%f  %f \t%s\n',data.box_size(1,1),data.box_size(1,2),'xlo xhi');
fprintf(fidout,'%f  %f \t%s\n',data.box_size(2,1),data.box_size(2,2),'ylo yhi');
fprintf(fidout,'%f  %f \t%s\n\n',data.box_size(3,1),data.box_size(3,2),'zlo zhi');

try
    fprintf(fidout,'%f\t%f\t%f \t%s\n',data.box_tilt(1),data.box_tilt(2),data.box_tilt(3),'xy xz yz');
end

try
    fprintf(fidout,'\n\nMasses\n\n');
    for type = 1 : data.num_atom_types
        fprintf(fidout,'%i\t%f # %s\n',type,data.atom_mass(type),data.atom_name(type));
    end
end

%% Parameters

try
    data.para.pair_coeff;
    fprintf(fidout,'\n\nPair Coeffs\n\n');
    for atom = 1 : data.num_atom_types
        fprintf(fidout,'%i\t%f\t%f\n',atom,data.para.pair_coeff(atom,1),data.para.pair_coeff(atom,2));
    end
end

try
    data.para.bond_coeff;
    fprintf(fidout,'\n\nBond Coeffs\n\n');
    for bond = 1 : data.num_bond_types
        fprintf(fidout,'%i\t%f\t%f\n',bond,data.para.bond_coeff(bond,1),data.para.bond_coeff(bond,2));
    end
end

try
    data.para.angle_coeff;
    fprintf(fidout,'\n\nAngle Coeffs\n\n');
    for angle = 1 : data.num_bond_types
        fprintf(fidout,'%i\t%f\t%f\n',angle,data.para.angle_coeff(angle,1),data.para.angle_coeff(angle,2));
    end
end

%% Atoms Information

fprintf(fidout,'\n\nAtoms # %s\n',data.atom_style);

for atom = 1 : data.num_atoms
        fprintf(fidout,'\n%-5d %-5d %-5d %-8.4f %-10f %-10f %-10f',...
        data.data_atom(atom,1),data.data_atom(atom,2),data.data_atom(atom,3),...
        data.data_atom(atom,4),data.data_atom(atom,5),data.data_atom(atom,6),data.data_atom(atom,7));
end

%% Bonds Information

try 
    data.data_bond;
    flag = 1;
catch
    flag = 0;
end

if flag == 1
    fprintf(fidout,'\n\nBonds\n\n');
    for bond = 1 : data.num_bonds
        fprintf(fidout,'%i\t%i\t%i\t%i\n',data.data_bond(bond,1),data.data_bond(bond,2),...
            data.data_bond(bond,3),data.data_bond(bond,4));
    end
end

%% Angle Information

try
    data.data_angle;
    flag = 1;
catch
    flag = 0;
end

if flag == 1
    fprintf(fidout,'\n\nAngles\n\n');
    for angle = 1 : data.num_angles
        fprintf(fidout,'%i\t%i\t%i\t%i\t%i\n',data.data_angle(angle,1),data.data_angle(angle,2),...
            data.data_angle(angle,3),data.data_angle(angle,4),data.data_angle(angle,5));
    end
end