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;

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?

Detailed Description

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

Definition at line 117 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

◆ MMFF94AtomType()

BALL::MMFF94AtomType::MMFF94AtomType ( )

Member Data Documentation

◆ arom

bool BALL::MMFF94AtomType::arom

is aromatic

Definition at line 140 of file MMFF94Parameters.h.

◆ aspec

Position BALL::MMFF94AtomType::aspec

atomic number;

Definition at line 123 of file MMFF94Parameters.h.

◆ crd

Position BALL::MMFF94AtomType::crd

necessary number of bonded neighbours

Definition at line 126 of file MMFF94Parameters.h.

◆ lin

bool BALL::MMFF94AtomType::lin

has linear bond

Definition at line 143 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 137 of file MMFF94Parameters.h.

◆ pilp

bool BALL::MMFF94AtomType::pilp

has pi lone pair electrons

Definition at line 132 of file MMFF94Parameters.h.

◆ sbmb

bool BALL::MMFF94AtomType::sbmb

can have a delocalized single bond

Definition at line 146 of file MMFF94Parameters.h.

◆ val

Position BALL::MMFF94AtomType::val

number of bonds made to this atom type

Definition at line 129 of file MMFF94Parameters.h.

◆ valid

bool BALL::MMFF94AtomType::valid

Is this a valid MMFF94 atom type?

Definition at line 149 of file MMFF94Parameters.h.

Public Member Functions

Public Attributes