struct cage::CageShape

Overview

IRA/SOFI result for one cage. More…

#include <cage_enum.hpp>
 
struct CageShape {
    // fields
 
    int nVertices = 0;
    int status = 1;
    double rmsd = -1.0;
    std::string pointGroup;
};

Detailed Documentation

IRA/SOFI result for one cage.

status 0 means the library ran on these vertices. status 1 means it is absent or the cloud is empty. nVertices is the cage, not the frame.