BALL  1.4.1
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Public Member Functions | Public Attributes | List of all members
BALL::MMFF94AtomType Struct Reference

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 120 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

BALL::MMFF94AtomType::MMFF94AtomType ( )

Member Data Documentation

bool BALL::MMFF94AtomType::arom

is aromatic

Definition at line 143 of file MMFF94Parameters.h.

Position BALL::MMFF94AtomType::aspec

atomic number;

Definition at line 126 of file MMFF94Parameters.h.

Position BALL::MMFF94AtomType::crd

necessary number of bonded neighbours

Definition at line 129 of file MMFF94Parameters.h.

bool BALL::MMFF94AtomType::lin

has linear bond

Definition at line 146 of file MMFF94Parameters.h.

Position BALL::MMFF94AtomType::mltb

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

Definition at line 140 of file MMFF94Parameters.h.

bool BALL::MMFF94AtomType::pilp

has pi lone pair electrons

Definition at line 135 of file MMFF94Parameters.h.

bool BALL::MMFF94AtomType::sbmb

can have a delocalized single bond

Definition at line 149 of file MMFF94Parameters.h.

Position BALL::MMFF94AtomType::val

number of bonds made to this atom type

Definition at line 132 of file MMFF94Parameters.h.

bool BALL::MMFF94AtomType::valid

Is this a valid MMFF94 atom type?

Definition at line 152 of file MMFF94Parameters.h.