BALL::MMFF94AtomType Struct Reference

Class to store the values of an atom type from MMFFPROP.PAR. More...

#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>

List of all members.

Public Member Functions
	MMFF94AtomType ()
Public Attributes
Position	aspec
	atomic number;
Position	crd
	necessary number of bonded neighbours
Position	val
	number of bonds made to this atom type
bool	pilp
	has pi lone pair electrons
Position	mltb
bool	arom
	is aromatic
bool	lin
	has linear bond
bool	sbmb
	can have a delocalized single bond
bool	valid
	Is this a valid MMFF94 atom type?

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Detailed Description

Class to store the values of an atom type from MMFFPROP.PAR.

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Constructor & Destructor Documentation

BALL::MMFF94AtomType::MMFF94AtomType

(

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Member Data Documentation

bool BALL::MMFF94AtomType::arom

is aromatic

Position BALL::MMFF94AtomType::aspec

atomic number;

Position BALL::MMFF94AtomType::crd

necessary number of bonded neighbours

bool BALL::MMFF94AtomType::lin

has linear bond

Position BALL::MMFF94AtomType::mltb

double(2) or triple(3) bonds are expected 1 cases with intermediate hypridization

bool BALL::MMFF94AtomType::pilp

has pi lone pair electrons

bool BALL::MMFF94AtomType::sbmb

can have a delocalized single bond

Position BALL::MMFF94AtomType::val

number of bonds made to this atom type

bool BALL::MMFF94AtomType::valid

Is this a valid MMFF94 atom type?