38#ifndef XYZ_FILE_PARSER_HEADER
39#define XYZ_FILE_PARSER_HEADER
47 bool expectPlainCharges);
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
Definition of the main floating-point datatype used; the ergo_real type.
int readMoleculeFileInXyzFormat(Molecule &result, const char *fileName, int netCharge, bool expectPlainCharges)
Definition xyz_file_parser.cc:53