#include <BALL/FORMAT/MOLFile.h>

Detailed Description

Definition at line 90 of file MOLFile.h.

Member Data Documentation

§ charge

Index BALL::MOLFile::AtomStruct::charge

Definition at line 96 of file MOLFile.h.

§ exact_change

bool BALL::MOLFile::AtomStruct::exact_change

Definition at line 106 of file MOLFile.h.

§ H0_designator

bool BALL::MOLFile::AtomStruct::H0_designator

Definition at line 101 of file MOLFile.h.

§ hydrogen_count

Size BALL::MOLFile::AtomStruct::hydrogen_count

Definition at line 98 of file MOLFile.h.

§ inversion_retention

Position BALL::MOLFile::AtomStruct::inversion_retention

Definition at line 105 of file MOLFile.h.

§ mass_difference

Index BALL::MOLFile::AtomStruct::mass_difference

Definition at line 95 of file MOLFile.h.

§ number

Position BALL::MOLFile::AtomStruct::number

Definition at line 104 of file MOLFile.h.

§ parity

Index BALL::MOLFile::AtomStruct::parity

Definition at line 97 of file MOLFile.h.

§ position

Vector3 BALL::MOLFile::AtomStruct::position

Definition at line 93 of file MOLFile.h.

§ reaction_component_number

Position BALL::MOLFile::AtomStruct::reaction_component_number

Definition at line 103 of file MOLFile.h.

§ reaction_component_type

Position BALL::MOLFile::AtomStruct::reaction_component_type

Definition at line 102 of file MOLFile.h.

§ stereo_care_box

bool BALL::MOLFile::AtomStruct::stereo_care_box

Definition at line 99 of file MOLFile.h.

§ symbol

String BALL::MOLFile::AtomStruct::symbol

Definition at line 94 of file MOLFile.h.

§ valence

Size BALL::MOLFile::AtomStruct::valence

Definition at line 100 of file MOLFile.h.

Public Attributes
Vector3	position

String	symbol

Index	mass_difference

Index	charge

Index	parity

Size	hydrogen_count

bool	stereo_care_box

Size	valence

bool	H0_designator

Position	reaction_component_type

Position	reaction_component_number

Position	number

Position	inversion_retention

bool	exact_change

Public Attributes