occ::io::QCSchemaTopology Struct Reference

#include <qcschema.h>

Public Attributes
std::vector< std::array< double, 3 > >	positions
std::vector< Element >	elements
std::vector< std::vector< int > >	fragments
std::vector< int >	fragment_multiplicities
int	charge {0}
int	multiplicity {1}

Member Data Documentation

charge

int occ::io::QCSchemaTopology::charge {0}

elements

std::vector<Element> occ::io::QCSchemaTopology::elements

fragment_multiplicities

std::vector<int> occ::io::QCSchemaTopology::fragment_multiplicities

fragments

std::vector<std::vector<int> > occ::io::QCSchemaTopology::fragments

multiplicity

int occ::io::QCSchemaTopology::multiplicity {1}

positions

std::vector<std::array<double, 3> > occ::io::QCSchemaTopology::positions

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/io/qcschema.h