RelaxBase::ICData Struct Reference

List of all members.

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Detailed Description

A utility struct containing all data to reconstruct an internal coordinate.

Definition at line 147 of file relaxbase.h.

Public Attributes
unsigned int	number
	The number in the list (only for root items).
bool	rootItem
	= TRUE if it's a root item.
QString	type
	Denotes STRETCH|BEND|TORSION|OUT-OF-PLANE|LINEAR BEND 1|LINEAR BEND2 (only for root items).
QString	fc
	Force constant (only for root items).
bool	fix
	= TRUE if the IC should be fixed (only for root items).
bool	maximize
	= TRUE if the IC should be maximized (only for root items).
QString	refValue
	The reference value if any (only for root items).
QString	weight
	The weight of the partial IC.
unsigned int	atom1
	The first atom defining the partial IC.
unsigned int	atom2
	The second atom defining the partial IC.
unsigned int	atom3
	The third atom defining the partial IC.
unsigned int	atom4
	The fourth atom defining the partial IC.

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Member Data Documentation

unsigned int RelaxBase::ICData::number

The number in the list (only for root items). Definition at line 150 of file relaxbase.h.

bool RelaxBase::ICData::rootItem

= TRUE if it's a root item. Definition at line 151 of file relaxbase.h.

QString RelaxBase::ICData::type

Denotes STRETCH|BEND|TORSION|OUT-OF-PLANE|LINEAR BEND 1|LINEAR BEND2 (only for root items). Definition at line 152 of file relaxbase.h.

QString RelaxBase::ICData::fc

Force constant (only for root items). Definition at line 153 of file relaxbase.h.

bool RelaxBase::ICData::fix

= TRUE if the IC should be fixed (only for root items). Definition at line 154 of file relaxbase.h.

bool RelaxBase::ICData::maximize

= TRUE if the IC should be maximized (only for root items). Definition at line 155 of file relaxbase.h.

QString RelaxBase::ICData::refValue

The reference value if any (only for root items). Definition at line 156 of file relaxbase.h.

QString RelaxBase::ICData::weight

The weight of the partial IC. Definition at line 157 of file relaxbase.h.

unsigned int RelaxBase::ICData::atom1

The first atom defining the partial IC. Definition at line 158 of file relaxbase.h.

unsigned int RelaxBase::ICData::atom2

The second atom defining the partial IC. Definition at line 159 of file relaxbase.h.

unsigned int RelaxBase::ICData::atom3

The third atom defining the partial IC. Definition at line 160 of file relaxbase.h.

unsigned int RelaxBase::ICData::atom4

The fourth atom defining the partial IC. Definition at line 161 of file relaxbase.h.

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