atom_constants Struct Reference

#include <structures.h>

Public Attributes
Real	mass
Real	charge
Index	vdw_type
union {
PerAtomFlags   flags
int32   status
};
int32	partner
int32	hydrogenList

Detailed Description

Definition at line 35 of file structures.h.

Member Data Documentation

@88

union { ... }

charge

Real atom_constants::charge

Definition at line 38 of file structures.h.

Referenced by Molecule::prepare_qm().

flags

PerAtomFlags atom_constants::flags

Definition at line 41 of file structures.h.

hydrogenList

int32 atom_constants::hydrogenList

Definition at line 45 of file structures.h.

Referenced by outputCompressedFile().

mass

Real atom_constants::mass

Definition at line 37 of file structures.h.

Referenced by Molecule::prepare_qm().

partner

int32 atom_constants::partner

Definition at line 44 of file structures.h.

status

int32 atom_constants::status

Definition at line 42 of file structures.h.

Referenced by WorkDistrib::createAtomLists().

vdw_type

Index atom_constants::vdw_type

Definition at line 39 of file structures.h.

Referenced by Parameters::assign_vdw_index(), and outputCompressedFile().

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

• structures.h