BALL 1.5.0
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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? | |
Class to store the values of an atom type from MMFFPROP.PAR.
Definition at line 117 of file MMFF94Parameters.h.
BALL::MMFF94AtomType::MMFF94AtomType | ( | ) |
bool BALL::MMFF94AtomType::arom |
is aromatic
Definition at line 140 of file MMFF94Parameters.h.
Position BALL::MMFF94AtomType::aspec |
atomic number;
Definition at line 123 of file MMFF94Parameters.h.
Position BALL::MMFF94AtomType::crd |
necessary number of bonded neighbours
Definition at line 126 of file MMFF94Parameters.h.
bool BALL::MMFF94AtomType::lin |
has linear bond
Definition at line 143 of file MMFF94Parameters.h.
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.
bool BALL::MMFF94AtomType::pilp |
has pi lone pair electrons
Definition at line 132 of file MMFF94Parameters.h.
bool BALL::MMFF94AtomType::sbmb |
can have a delocalized single bond
Definition at line 146 of file MMFF94Parameters.h.
Position BALL::MMFF94AtomType::val |
number of bonds made to this atom type
Definition at line 129 of file MMFF94Parameters.h.
bool BALL::MMFF94AtomType::valid |
Is this a valid MMFF94 atom type?
Definition at line 149 of file MMFF94Parameters.h.