#include <BALL/STRUCTURE/assignBondOrderProcessor.h>
Public Member Functions | |
PQ_Entry_ () | |
~PQ_Entry_ () | |
void | clear () |
bool | operator< (const PQ_Entry_ &b) const |
float | coarsePenalty (float atom_type_penalty, float bond_length_penalty) const |
float | coarsePenalty () const |
float | finePenalty () const |
Public Attributes | |
float | estimated_atom_type_penalty |
float | estimated_bond_length_penalty |
vector< short > | bond_orders |
Position | last_bond |
Static Public Attributes | |
static float | alpha |
static float | atom_type_normalization_factor |
static float | bond_length_normalization_factor |
static bool | use_fine_penalty |
Friends | |
class | AssignBondOrderProcessor |
Definition at line 528 of file assignBondOrderProcessor.h.
BALL::AssignBondOrderProcessor::PQ_Entry_::PQ_Entry_ | ( | ) |
BALL::AssignBondOrderProcessor::PQ_Entry_::~PQ_Entry_ | ( | ) |
void BALL::AssignBondOrderProcessor::PQ_Entry_::clear | ( | ) |
float BALL::AssignBondOrderProcessor::PQ_Entry_::coarsePenalty | ( | ) | const [inline] |
Definition at line 559 of file assignBondOrderProcessor.h.
float BALL::AssignBondOrderProcessor::PQ_Entry_::coarsePenalty | ( | float | atom_type_penalty, | |
float | bond_length_penalty | |||
) | const [inline] |
Definition at line 548 of file assignBondOrderProcessor.h.
float BALL::AssignBondOrderProcessor::PQ_Entry_::finePenalty | ( | ) | const [inline] |
Definition at line 565 of file assignBondOrderProcessor.h.
friend class AssignBondOrderProcessor [friend] |
Definition at line 530 of file assignBondOrderProcessor.h.
Definition at line 589 of file assignBondOrderProcessor.h.
Definition at line 590 of file assignBondOrderProcessor.h.
Definition at line 591 of file assignBondOrderProcessor.h.
vector<short> BALL::AssignBondOrderProcessor::PQ_Entry_::bond_orders |
Definition at line 575 of file assignBondOrderProcessor.h.
Definition at line 568 of file assignBondOrderProcessor.h.
Definition at line 570 of file assignBondOrderProcessor.h.
Definition at line 578 of file assignBondOrderProcessor.h.
Definition at line 592 of file assignBondOrderProcessor.h.