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

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

Public Member Functions
	MMFF94AtomType ()

Public Attributes
Position	aspec
	atomic number; More...

Position	crd
	necessary number of bonded neighbours More...

Position	val
	number of bonds made to this atom type More...

bool	pilp
	has pi lone pair electrons More...

Position	mltb

bool	arom
	is aromatic More...

bool	lin
	has linear bond More...

bool	sbmb
	can have a delocalized single bond More...

bool	valid
	Is this a valid MMFF94 atom type? More...

Detailed Description

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

Definition at line 118 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

◆ MMFF94AtomType()

BALL::MMFF94AtomType::MMFF94AtomType ( )

Member Data Documentation

◆ arom

bool BALL::MMFF94AtomType::arom

is aromatic

Definition at line 141 of file MMFF94Parameters.h.

◆ aspec

Position BALL::MMFF94AtomType::aspec

atomic number;

Definition at line 124 of file MMFF94Parameters.h.

◆ crd

Position BALL::MMFF94AtomType::crd

necessary number of bonded neighbours

Definition at line 127 of file MMFF94Parameters.h.

◆ lin

bool BALL::MMFF94AtomType::lin

has linear bond

Definition at line 144 of file MMFF94Parameters.h.

◆ mltb

Position BALL::MMFF94AtomType::mltb

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

Definition at line 138 of file MMFF94Parameters.h.

◆ pilp

bool BALL::MMFF94AtomType::pilp

has pi lone pair electrons

Definition at line 133 of file MMFF94Parameters.h.

◆ sbmb

bool BALL::MMFF94AtomType::sbmb

can have a delocalized single bond

Definition at line 147 of file MMFF94Parameters.h.

◆ val

Position BALL::MMFF94AtomType::val

number of bonds made to this atom type

Definition at line 130 of file MMFF94Parameters.h.

◆ valid

bool BALL::MMFF94AtomType::valid

Is this a valid MMFF94 atom type?

Definition at line 150 of file MMFF94Parameters.h.

Public Member Functions

Public Attributes