CDPL::ForceField::AtomProperty Namespace Reference

Provides keys for built-in Chem::Atom properties. More...

Variables
CDPL_FORCEFIELD_API const Base::LookupKey	MMFF94_SYMBOLIC_TYPE
	Specifies the symbolic MMFF94 atom type. More...
CDPL_FORCEFIELD_API const Base::LookupKey	MMFF94_NUMERIC_TYPE
	Specifies the numeric MMFF94 atom type. More...
CDPL_FORCEFIELD_API const Base::LookupKey	MMFF94_CHARGE
	Specifies the MMFF94 partial atomic charge. More...
CDPL_FORCEFIELD_API const Base::LookupKey	UFF_TYPE
	Specifies the numeric UFF atom type. More...

Detailed Description

Provides keys for built-in Chem::Atom properties.

Variable Documentation

MMFF94_SYMBOLIC_TYPE

CDPL_FORCEFIELD_API const Base::LookupKey CDPL::ForceField::AtomProperty::MMFF94_SYMBOLIC_TYPE

extern

Specifies the symbolic MMFF94 atom type.

Value Type: std::string

MMFF94_NUMERIC_TYPE

CDPL_FORCEFIELD_API const Base::LookupKey CDPL::ForceField::AtomProperty::MMFF94_NUMERIC_TYPE

extern

Specifies the numeric MMFF94 atom type.

Value Type: unsigned int

MMFF94_CHARGE

CDPL_FORCEFIELD_API const Base::LookupKey CDPL::ForceField::AtomProperty::MMFF94_CHARGE

extern

Specifies the MMFF94 partial atomic charge.

Value Type: double

UFF_TYPE

CDPL_FORCEFIELD_API const Base::LookupKey CDPL::ForceField::AtomProperty::UFF_TYPE

extern

Specifies the numeric UFF atom type.

Value Type: unsigned int