check_interface15_charge.m

Contents

Version

2.11

Contact

Please report problems/bugs to michael.holmboe@umu.se

Examples

function atom = check_interface15_charge(atom,varargin)

if nargin > 1
    model_database=varargin{1};
else
    model_database='CLAY_MINERALS';
end

% atom=System;
nAtoms=size(atom,2);
interface15_param(unique([atom.fftype]),'tip3p',model_database);
for i=1:length(atom)
    if strncmpi([atom(i).fftype],{'Hw'},2)
        ind=strncmpi({'Hw'},[forcefield.interface15.type],2);
        atom(i).charge=[forcefield.interface15(ind).charge];
    elseif sum(strcmpi([atom(i).fftype],[forcefield.interface15.type])) > 0
        ind=strcmpi([atom(i).fftype],[forcefield.interface15.type]);
        atom(i).charge=[forcefield.interface15(ind).charge];
    else
        atom(i).charge=0;
    end
end

disp('Total charge')
Total_charge=sum([atom.charge])
if round(Total_charge)~=sum(Total_charge)
   disp('Run tweak_charge_atom() to get an integer charge of the struct')
end

assignin('caller','Total_charge',Total_charge);

Published with MATLAB® R2022a