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