BALL::MOLFile::AtomStruct Class Reference

#include <BALL/FORMAT/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

Detailed Description

Definition at line 90 of file MOLFile.h.

Member Data Documentation

Index BALL::MOLFile::AtomStruct::charge

Definition at line 96 of file MOLFile.h.

bool BALL::MOLFile::AtomStruct::exact_change

Definition at line 106 of file MOLFile.h.

bool BALL::MOLFile::AtomStruct::H0_designator

Definition at line 101 of file MOLFile.h.

Size BALL::MOLFile::AtomStruct::hydrogen_count

Definition at line 98 of file MOLFile.h.

Position BALL::MOLFile::AtomStruct::inversion_retention

Definition at line 105 of file MOLFile.h.

Index BALL::MOLFile::AtomStruct::mass_difference

Definition at line 95 of file MOLFile.h.

Position BALL::MOLFile::AtomStruct::number

Definition at line 104 of file MOLFile.h.

Index BALL::MOLFile::AtomStruct::parity

Definition at line 97 of file MOLFile.h.

Vector3 BALL::MOLFile::AtomStruct::position

Definition at line 93 of file MOLFile.h.

Position BALL::MOLFile::AtomStruct::reaction_component_number

Definition at line 103 of file MOLFile.h.

Position BALL::MOLFile::AtomStruct::reaction_component_type

Definition at line 102 of file MOLFile.h.

bool BALL::MOLFile::AtomStruct::stereo_care_box

Definition at line 99 of file MOLFile.h.

String BALL::MOLFile::AtomStruct::symbol

Definition at line 94 of file MOLFile.h.

Size BALL::MOLFile::AtomStruct::valence

Definition at line 100 of file MOLFile.h.