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?



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

is aromatic

Definition at line 143 of file MMFF94Parameters.h.

atomic number;

Definition at line 126 of file MMFF94Parameters.h.

necessary number of bonded neighbours

Definition at line 129 of file MMFF94Parameters.h.

has linear bond

Definition at line 146 of file MMFF94Parameters.h.

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

Definition at line 140 of file MMFF94Parameters.h.

has pi lone pair electrons

Definition at line 135 of file MMFF94Parameters.h.

can have a delocalized single bond

Definition at line 149 of file MMFF94Parameters.h.

number of bonds made to this atom type

Definition at line 132 of file MMFF94Parameters.h.

Is this a valid MMFF94 atom type?

Definition at line 152 of file MMFF94Parameters.h.


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