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dstoeckel edited this page Mar 16, 2015
·
2 revisions
How can I determine the element type of an atom (i.e., C, N, ...)?
Determining an atom's type is trivial with the help of the class PTE:
#include<BALL/KERNEL/PTE.h>if (atom.getElement() == PTE[Element::C])
{
std::cout << "This is a carbon atom!" << std::endl;
// the next line should print// Element symbol: C
std::cout << "Element symbol: " << atom.getElement().getSymbol() << std::endl;
}