BALL::FresnoTypes Class Reference

#include <BALL/SCORING/COMPONENTS/fresnoTypes.h>

Public Types
enum	TypeAssignment { ASSIGNMENT__ELDRIDGE, ASSIGNMENT__FRESNO }
enum	FresnoType {   UNKNOWN, LIPOPHILIC, HBOND_DONOR, HBOND_ACCEPTOR_DONOR,   HBOND_ACCEPTOR, HBOND_HYDROGEN, POLAR, METAL }

Public Member Functions
	FresnoTypes (AtomContainer *system)
virtual	~FresnoTypes ()
virtual bool	setup ()
const HashMap< const Atom *, Size > *	getTypeMap () const

Detailed Description

Definition at line 15 of file fresnoTypes.h.

Member Enumeration Documentation

FresnoType

enum BALL::FresnoTypes::FresnoType

Enumerator
UNKNOWN	Unknown type.
LIPOPHILIC	Lipophilic atom. Defined as: {itemize} chlorine, bromine and iodine atoms which are not ions sulphurs which are not acceptor or polar carbons which are not polar {itemize}
HBOND_DONOR	H-bond donor atom. Defined as: {itemize} nitrogens with hydrogens attached hydrogens attached to oxygon or nitrogen {itemize}
HBOND_ACCEPTOR_DONOR	H-bond donor/acceptor atom. Defined as: {itemize} oxygens attached to hydrogen atoms imine nitrogen (i. e. C = NH nitrogen) {itemize}
HBOND_ACCEPTOR	H-bond acceptor atom. Defined as: {itemize} oxygenz not attached to hydrogen nitrogens with no hydrogens attached and one ore two bonds halogens which are ions sulphurs wiht only one connection {itemize}
HBOND_HYDROGEN	H-bond hydrogen.
POLAR	Polar (non H-bonding) atoms. Defined as: {itemize} nitrogens with no hydrogens attached and more than two bonds phosphorus sulphurs attached to one or more polar atoms (including H-bonding atoms and excluding polar carbon atoms or flourine atoms) carbons attached to two or more polar atoms (including H-bonding atoms and excluding polar carbon atoms or flourine atoms) carbons in nitriles or carbonyls nitrogens with no hydrogens and four binds flourine atoms {itemize}
METAL	Metal atoms.

Definition at line 33 of file fresnoTypes.h.

TypeAssignment

enum BALL::FresnoTypes::TypeAssignment

Enumerator
ASSIGNMENT__ELDRIDGE
ASSIGNMENT__FRESNO

Definition at line 20 of file fresnoTypes.h.

Constructor & Destructor Documentation

FresnoTypes()

BALL::FresnoTypes::FresnoTypes

(

AtomContainer *

system

)

~FresnoTypes()

virtual BALL::FresnoTypes::~FresnoTypes ( )

inlinevirtual

Definition at line 106 of file fresnoTypes.h.

Member Function Documentation

getTypeMap()

const HashMap<const Atom*, Size>* BALL::FresnoTypes::getTypeMap

(

)

const

setup()

virtual bool BALL::FresnoTypes::setup ( )

virtual