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fix variable name
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hadjar11 committed Feb 29, 2024
1 parent 572cad8 commit 49460a9
Showing 1 changed file with 4 additions and 2 deletions.
Original file line number Diff line number Diff line change
Expand Up @@ -774,7 +774,8 @@
if 1
%graph.Edges cannot be directly edited in a graph object, so extract,
%edit and regenerate the graph
Edges = removevars(MTG.Edges,{'Trans','TransIndex','TransInstIndex','OrigTransInstIndex','HeadAtomIndex','TailAtomIndex','HeadAtom','TailAtom','orientationATM2dATM','IsCanonical','rxns'});
%Edges = removevars(MTG.Edges,{'Trans','TransIndex','TransInstIndex','OrigTransInstIndex','HeadAtomIndex','TailAtomIndex','HeadAtom','TailAtom','orientationATM2dATM','IsCanonical','rxns'});
Edges = removevars(MTG.Edges,{'Trans','TransIndex','TransInstIndex','dirTransInstIndex','HeadAtomIndex','TailAtomIndex','HeadAtom','TailAtom','orientationATM2dATM','IsCanonical','rxns'});%Hadjar Rahou
%add variables
Edges = addvars(Edges,MTG.Nodes.Formula(Edges.EndNodes(:,1)),'NewVariableNames','Formula');
%reorder the variables
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% arm.ATG.Edges.orientationATM2dATM - orientation of edge with respect to the reaction from which this atom transition was derived
% arm.ATG.Edges.rxns - the reaction from which this atom transition was derived

ATG = graph(removevars(ATG.Edges,{'OrigTransInstIndex','TransInstIndex','orientationATM2dATM','rxns'}),ATG.Nodes);
%ATG = graph(removevars(ATG.Edges,{'OrigTransInstIndex','TransInstIndex','orientationATM2dATM','rxns'}),ATG.Nodes);
ATG = graph(removevars(ATG.Edges,{'dirTransInstIndex','TransInstIndex','orientationATM2dATM','rxns'}),ATG.Nodes);%Hadjar Rahou
end

%for i=1:6 Mk = diag(arm.I2M(i,:))*M; Nk = arm.M2M*Mk*arm.M2R;Nk2=diag(arm.L(i,:))*N; disp(norm(Nk-Nk2)); end
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