#include <UFFAtomTypePropertyTable.hpp>
◆ SharedPointer
◆ ConstEntryIterator
◆ EntryIterator
◆ UFFAtomTypePropertyTable()
CDPL::ForceField::UFFAtomTypePropertyTable::UFFAtomTypePropertyTable |
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◆ addEntry()
void CDPL::ForceField::UFFAtomTypePropertyTable::addEntry |
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unsigned int |
atom_type, |
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const std::string & |
atom_type_sym, |
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unsigned int |
atomic_no, |
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double |
bond_rad, |
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double |
bond_ang, |
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double |
vdw_dist, |
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double |
vdw_energy, |
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double |
vdw_scale, |
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double |
eff_charge |
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◆ getEntry()
const Entry& CDPL::ForceField::UFFAtomTypePropertyTable::getEntry |
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unsigned int |
atom_type | ) |
const |
◆ getNumEntries()
std::size_t CDPL::ForceField::UFFAtomTypePropertyTable::getNumEntries |
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const |
◆ clear()
void CDPL::ForceField::UFFAtomTypePropertyTable::clear |
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◆ removeEntry() [1/2]
bool CDPL::ForceField::UFFAtomTypePropertyTable::removeEntry |
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unsigned int |
atom_type | ) |
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◆ removeEntry() [2/2]
◆ getEntriesBegin() [1/2]
◆ getEntriesEnd() [1/2]
◆ getEntriesBegin() [2/2]
EntryIterator CDPL::ForceField::UFFAtomTypePropertyTable::getEntriesBegin |
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◆ getEntriesEnd() [2/2]
EntryIterator CDPL::ForceField::UFFAtomTypePropertyTable::getEntriesEnd |
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◆ begin() [1/2]
◆ end() [1/2]
◆ begin() [2/2]
EntryIterator CDPL::ForceField::UFFAtomTypePropertyTable::begin |
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◆ end() [2/2]
EntryIterator CDPL::ForceField::UFFAtomTypePropertyTable::end |
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◆ loadDefaults()
void CDPL::ForceField::UFFAtomTypePropertyTable::loadDefaults |
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◆ set()
static void CDPL::ForceField::UFFAtomTypePropertyTable::set |
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const SharedPointer & |
table | ) |
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static |
◆ get()
static const SharedPointer& CDPL::ForceField::UFFAtomTypePropertyTable::get |
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static |
The documentation for this class was generated from the following file: