#include <MMFF94AromaticAtomTypeDefinitionTable.hpp>
◆ SharedPointer
◆ ConstEntryIterator
◆ EntryIterator
◆ MMFF94AromaticAtomTypeDefinitionTable()
CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::MMFF94AromaticAtomTypeDefinitionTable |
( |
| ) |
|
◆ getNumEntries()
std::size_t CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getNumEntries |
( |
| ) |
const |
◆ addEntry()
void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::addEntry |
( |
const std::string & |
old_type, |
|
|
const std::string & |
aro_type, |
|
|
unsigned int |
atomic_no, |
|
|
std::size_t |
ring_size, |
|
|
std::size_t |
het_atom_dist, |
|
|
bool |
im_cation, |
|
|
bool |
n5_anion |
|
) |
| |
◆ getEntry()
const Entry& CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getEntry |
( |
std::size_t |
idx | ) |
const |
◆ clear()
void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::clear |
( |
| ) |
|
◆ removeEntry() [1/2]
void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::removeEntry |
( |
std::size_t |
idx | ) |
|
◆ removeEntry() [2/2]
◆ getEntriesBegin() [1/2]
ConstEntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getEntriesBegin |
( |
| ) |
const |
◆ getEntriesEnd() [1/2]
ConstEntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getEntriesEnd |
( |
| ) |
const |
◆ getEntriesBegin() [2/2]
EntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getEntriesBegin |
( |
| ) |
|
◆ getEntriesEnd() [2/2]
EntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::getEntriesEnd |
( |
| ) |
|
◆ begin() [1/2]
ConstEntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::begin |
( |
| ) |
const |
◆ end() [1/2]
◆ begin() [2/2]
EntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::begin |
( |
| ) |
|
◆ end() [2/2]
EntryIterator CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::end |
( |
| ) |
|
◆ load()
void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::load |
( |
std::istream & |
is | ) |
|
◆ loadDefaults()
void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::loadDefaults |
( |
| ) |
|
◆ set()
static void CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::set |
( |
const SharedPointer & |
table | ) |
|
|
static |
◆ get()
static const SharedPointer& CDPL::ForceField::MMFF94AromaticAtomTypeDefinitionTable::get |
( |
| ) |
|
|
static |
The documentation for this class was generated from the following file: