#include <MMFF94AtomTypePropertyTable.hpp>
◆ SharedPointer
◆ ConstEntryIterator
◆ EntryIterator
◆ MMFF94AtomTypePropertyTable()
CDPL::ForceField::MMFF94AtomTypePropertyTable::MMFF94AtomTypePropertyTable |
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◆ addEntry()
void CDPL::ForceField::MMFF94AtomTypePropertyTable::addEntry |
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unsigned int |
atom_type, |
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unsigned int |
atomic_no, |
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std::size_t |
num_nbrs, |
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std::size_t |
valence, |
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bool |
has_pi_lp, |
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unsigned int |
mltb_desig, |
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bool |
is_arom, |
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bool |
lin_bnd_ang, |
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bool |
has_mb_or_sb |
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) |
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◆ getEntry()
const Entry& CDPL::ForceField::MMFF94AtomTypePropertyTable::getEntry |
( |
unsigned int |
atom_type | ) |
const |
◆ getNumEntries()
std::size_t CDPL::ForceField::MMFF94AtomTypePropertyTable::getNumEntries |
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const |
◆ clear()
void CDPL::ForceField::MMFF94AtomTypePropertyTable::clear |
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◆ removeEntry() [1/2]
bool CDPL::ForceField::MMFF94AtomTypePropertyTable::removeEntry |
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unsigned int |
atom_type | ) |
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◆ removeEntry() [2/2]
◆ getEntriesBegin() [1/2]
ConstEntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::getEntriesBegin |
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const |
◆ getEntriesEnd() [1/2]
◆ getEntriesBegin() [2/2]
EntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::getEntriesBegin |
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◆ getEntriesEnd() [2/2]
EntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::getEntriesEnd |
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◆ begin() [1/2]
◆ end() [1/2]
◆ begin() [2/2]
EntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::begin |
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◆ end() [2/2]
EntryIterator CDPL::ForceField::MMFF94AtomTypePropertyTable::end |
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◆ load()
void CDPL::ForceField::MMFF94AtomTypePropertyTable::load |
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std::istream & |
is | ) |
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◆ loadDefaults()
void CDPL::ForceField::MMFF94AtomTypePropertyTable::loadDefaults |
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◆ set()
static void CDPL::ForceField::MMFF94AtomTypePropertyTable::set |
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const SharedPointer & |
table | ) |
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static |
◆ get()
static const SharedPointer& CDPL::ForceField::MMFF94AtomTypePropertyTable::get |
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static |
The documentation for this class was generated from the following file: