#include <MMFF94BondChargeIncrementTable.hpp>
◆ SharedPointer
◆ ConstEntryIterator
◆ EntryIterator
◆ MMFF94BondChargeIncrementTable()
CDPL::ForceField::MMFF94BondChargeIncrementTable::MMFF94BondChargeIncrementTable |
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◆ addEntry()
void CDPL::ForceField::MMFF94BondChargeIncrementTable::addEntry |
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unsigned int |
bond_type_idx, |
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unsigned int |
atom1_type, |
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unsigned int |
atom2_type, |
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double |
bond_chg_inc |
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) |
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◆ getEntry()
const Entry& CDPL::ForceField::MMFF94BondChargeIncrementTable::getEntry |
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unsigned int |
bond_type_idx, |
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unsigned int |
atom1_type, |
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unsigned int |
atom2_type |
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) |
| const |
◆ getNumEntries()
std::size_t CDPL::ForceField::MMFF94BondChargeIncrementTable::getNumEntries |
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const |
◆ clear()
void CDPL::ForceField::MMFF94BondChargeIncrementTable::clear |
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◆ removeEntry() [1/2]
bool CDPL::ForceField::MMFF94BondChargeIncrementTable::removeEntry |
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unsigned int |
bond_type_idx, |
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unsigned int |
atom1_type, |
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unsigned int |
atom2_type |
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) |
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◆ removeEntry() [2/2]
◆ getEntriesBegin() [1/2]
ConstEntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::getEntriesBegin |
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const |
◆ getEntriesEnd() [1/2]
ConstEntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::getEntriesEnd |
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const |
◆ getEntriesBegin() [2/2]
EntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::getEntriesBegin |
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◆ getEntriesEnd() [2/2]
EntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::getEntriesEnd |
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◆ begin() [1/2]
◆ end() [1/2]
◆ begin() [2/2]
EntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::begin |
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◆ end() [2/2]
EntryIterator CDPL::ForceField::MMFF94BondChargeIncrementTable::end |
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◆ load()
void CDPL::ForceField::MMFF94BondChargeIncrementTable::load |
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std::istream & |
is | ) |
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◆ loadDefaults()
void CDPL::ForceField::MMFF94BondChargeIncrementTable::loadDefaults |
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◆ set()
static void CDPL::ForceField::MMFF94BondChargeIncrementTable::set |
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const SharedPointer & |
table | ) |
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static |
◆ get()
static const SharedPointer& CDPL::ForceField::MMFF94BondChargeIncrementTable::get |
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static |
The documentation for this class was generated from the following file: