function model=replaceMets(model,metabolite,replacement,verbose)
% replaceMets
%   Replaces metabolite names and annotation with replacement metabolite
%   that is already in the model. If this results in duplicate metabolites,
%   the replacement metabolite will be kept, while the S matrix is updated
%   to use the replacement metabolite instead.
%
%   model               a model structure
%   metabolite          string with name of metabolite to be replace
%   replacement         string with name of replacement metabolite
%   verbose             logical whether to print the ids of reactions that
%                       involve the replaced metabolite (opt, default
%                       false)
%
%   This function is useful when the model contains both 'oxygen' and 'o2'
%   as metabolites.
%
%   Usage: model=replaceMets(model,metabolite,replacement,verbose)

metabolite=char(metabolite);
replacement=char(replacement);

if nargin<4
    verbose=false;
end

% Find occurence of replacement metabolites. Annotation will be taken from
% first metabolite found. Metabolite ID from replacement will be used where
% possible.
repIdx = find(strcmp(replacement,model.metNames));
if isempty(repIdx)
    error('The replacement metabolite name cannot be found in the model.');
end

% Change name and information from metabolite to replacement metabolite
metIdx = find(strcmp(metabolite,model.metNames));
if isempty(metIdx)
    error('The to-be-replaced metabolite name cannot be found in the model.');
end
if verbose==true
    fprintf('\n\nThe following reactions contain the replaced metabolite as reactant:\n')
    fprintf(strjoin(model.rxns(find(model.S(metIdx,:))),'\n'))
    fprintf('\n')
end
model.metNames(metIdx) = model.metNames(repIdx(1));
if isfield(model,'metFormulas')
    model.metFormulas(metIdx) = model.metFormulas(repIdx(1));
end
if isfield(model,'metMiriams')
    model.metMiriams(metIdx) = model.metMiriams(repIdx(1));
end
if isfield(model,'metCharges')
    model.metCharges(metIdx) = model.metCharges(repIdx(1));
end
if isfield(model,'inchis')
    model.inchis(metIdx) = model.inchis(repIdx(1));
end
if isfield(model,'metSmiles')
    model.metSmiles(metIdx) = model.metSmiles(repIdx(1));
end
% Run through replacement metabolites and their compartments. If any of the
% to-be-replaced metabolites is already present (checked by
% metaboliteName[compartment], then the replacement metabolite is kept and
% the to-be-replace metabolite ID deleted.

% Build list of metaboliteName[compartment]
metCompsN =cellstr(num2str(model.metComps));
map = containers.Map(cellstr(num2str(transpose(1:length(model.comps)))),model.comps);
metCompsN = map.values(metCompsN);
metCompsN = strcat(lower(model.metNames),'[',metCompsN,']');

idxDelete=[];
for i = 1:length(repIdx)
    metCompsNidx=find(strcmp(metCompsN(repIdx(i)), metCompsN));
    if length(metCompsNidx)>1
        for j = 2:length(metCompsNidx)
            model.S(metCompsNidx(1),:) = model.S(metCompsNidx(1),:) + model.S(metCompsNidx(j),:);
            idxDelete=[idxDelete; metCompsNidx(j)]; % Make list of metabolite IDs to delete
        end
    end
end

if ~isempty(idxDelete)
    model.S(idxDelete,:) =[];
    model.mets(idxDelete) = [];
    model.metNames(idxDelete) = [];
    model.metComps(idxDelete) = [];
    model.b(idxDelete) = [];
    if isfield(model,'metFormulas')
        model.metFormulas(idxDelete) = [];
    end
    if isfield(model,'unconstrained')
        model.unconstrained(idxDelete) = [];
    end
    if isfield(model,'metMiriams')
        model.metMiriams(idxDelete) = [];
    end
    if isfield(model,'metCharges')
        model.metCharges(idxDelete) = [];
    end
    if isfield(model,'inchis')
        model.inchis(idxDelete) = [];
    end
    if isfield(model,'metSmiles')
        model.metSmiles(idxDelete) = [];
    end
    if isfield(model,'metFrom')
        model.metFrom(idxDelete) = [];
    end
end

% This could now have created duplicate reactions. Contract model.
model=contractModel(model);
end

SysBioChalmers
github-repos/MATLAB/SysBioChalmers-RAVEN/RAVEN-cf4d3e0be954fde96a1a09ae3353dd2ee46552ed/core/replaceMets.m
RAVEN
github-repos/MATLAB/SysBioChalmers-RAVEN
cf4d3e0be954fde96a1a09ae3353dd2ee46552ed