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.


Constructor & Destructor Documentation

BALL::MMFF94AtomType::MMFF94AtomType (  ) 

Member Data Documentation

necessary number of bonded neighbours

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

has pi lone pair electrons

can have a delocalized single bond

number of bonds made to this atom type

Is this a valid MMFF94 atom type?