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#include <iostream>
#include "../sketcherMinimizer.h"
int main()
{
sketcherMinimizer minimizer;
/* create a molecule */
auto* min_mol = new sketcherMinimizerMolecule();
/* add an atom and set its parameters */
auto a1 = min_mol->addNewAtom();
a1->setAtomicNumber(7);
auto a2 = min_mol->addNewAtom();
a2->setAtomicNumber(6);
/* add a bond and set its parameters */
auto b1 = min_mol->addNewBond(a1, a2);
b1->setBondOrder(1);
/* load minimizer */
minimizer.initialize(min_mol);
/* generate coordinates */
minimizer.runGenerateCoordinates();
/* print coordinates */
auto c1 = a1->getCoordinates();
auto c2 = a2->getCoordinates();
std::cerr << c1 << " " << c2 << std::endl;
return 0;
}
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