#include <MMFF94AtomTypePropertyTable.hpp>
◆ Entry() [1/2]
CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::Entry |
( |
| ) |
|
◆ Entry() [2/2]
CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::Entry |
( |
unsigned int |
atom_type, |
|
|
unsigned int |
atomic_no, |
|
|
std::size_t |
num_nbrs, |
|
|
std::size_t |
valence, |
|
|
bool |
has_pi_lp, |
|
|
unsigned int |
mltb_desig, |
|
|
bool |
is_arom, |
|
|
bool |
lin_bnd_ang, |
|
|
bool |
has_mb_or_sb |
|
) |
| |
◆ getAtomType()
unsigned int CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::getAtomType |
( |
| ) |
const |
◆ getAtomicNumber()
unsigned int CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::getAtomicNumber |
( |
| ) |
const |
◆ getNumNeighbors()
std::size_t CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::getNumNeighbors |
( |
| ) |
const |
◆ getValence()
std::size_t CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::getValence |
( |
| ) |
const |
◆ hasPiLonePair()
bool CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::hasPiLonePair |
( |
| ) |
const |
◆ getMultiBondDesignator()
unsigned int CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::getMultiBondDesignator |
( |
| ) |
const |
◆ isAromaticAtomType()
bool CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::isAromaticAtomType |
( |
| ) |
const |
◆ formsLinearBondAngle()
bool CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::formsLinearBondAngle |
( |
| ) |
const |
◆ formsMultiOrSingleBonds()
bool CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::formsMultiOrSingleBonds |
( |
| ) |
const |
◆ operator bool()
CDPL::ForceField::MMFF94AtomTypePropertyTable::Entry::operator bool |
( |
| ) |
const |
The documentation for this class was generated from the following file: