#include <qmatom.h>

Public Attributes
Index	index
char *	element
double	x
double	y
double	z
Index	nuccharge
Index	ecpcharge
bool	has_external_bond
double	ext_bond_dir_x
double	ext_bond_dir_y
double	ext_bond_dir_z
Index	ext_bond_partner_segment_id
Index	bonded_partner_ids [kMaxBondedPartners]

Detailed Description

Definition at line 45 of file qmatom.h.

Member Data Documentation

◆ bonded_partner_ids

Index votca::xtp::QMAtom::data::bonded_partner_ids[kMaxBondedPartners]

Definition at line 58 of file qmatom.h.

◆ ecpcharge

Index votca::xtp::QMAtom::data::ecpcharge

Definition at line 52 of file qmatom.h.

◆ element

char* votca::xtp::QMAtom::data::element

Definition at line 47 of file qmatom.h.

◆ ext_bond_dir_x

double votca::xtp::QMAtom::data::ext_bond_dir_x

Definition at line 54 of file qmatom.h.

◆ ext_bond_dir_y

double votca::xtp::QMAtom::data::ext_bond_dir_y

Definition at line 55 of file qmatom.h.

◆ ext_bond_dir_z

double votca::xtp::QMAtom::data::ext_bond_dir_z

Definition at line 56 of file qmatom.h.

◆ ext_bond_partner_segment_id

Index votca::xtp::QMAtom::data::ext_bond_partner_segment_id

Definition at line 57 of file qmatom.h.

◆ has_external_bond

bool votca::xtp::QMAtom::data::has_external_bond

Definition at line 53 of file qmatom.h.

◆ index

Index votca::xtp::QMAtom::data::index

Definition at line 46 of file qmatom.h.

◆ nuccharge

Index votca::xtp::QMAtom::data::nuccharge

Definition at line 51 of file qmatom.h.

◆ x

double votca::xtp::QMAtom::data::x

Definition at line 48 of file qmatom.h.

◆ y

double votca::xtp::QMAtom::data::y

Definition at line 49 of file qmatom.h.

◆ z

double votca::xtp::QMAtom::data::z

Definition at line 50 of file qmatom.h.

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

xtp/include/votca/xtp/qmatom.h

Public Attributes