#include <MMFF94TorsionParameterTable.hpp>
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| MMFF94TorsionParameterTable () |
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void | addEntry (unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type, unsigned int term_atom2_type, double tor_param1, double tor_param2, double tor_param3) |
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const Entry & | getEntry (unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type, unsigned int term_atom2_type) const |
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std::size_t | getNumEntries () const |
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void | clear () |
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bool | removeEntry (unsigned int tor_type_idx, unsigned int term_atom1_type, unsigned int ctr_atom1_type, unsigned int ctr_atom2_type, unsigned int term_atom2_type) |
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EntryIterator | removeEntry (const EntryIterator &it) |
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ConstEntryIterator | getEntriesBegin () const |
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ConstEntryIterator | getEntriesEnd () const |
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EntryIterator | getEntriesBegin () |
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EntryIterator | getEntriesEnd () |
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ConstEntryIterator | begin () const |
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ConstEntryIterator | end () const |
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EntryIterator | begin () |
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EntryIterator | end () |
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void | load (std::istream &is) |
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void | loadDefaults (unsigned int param_set) |
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◆ SharedPointer
◆ ConstEntryIterator
◆ EntryIterator
◆ MMFF94TorsionParameterTable()
CDPL::ForceField::MMFF94TorsionParameterTable::MMFF94TorsionParameterTable |
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◆ addEntry()
void CDPL::ForceField::MMFF94TorsionParameterTable::addEntry |
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unsigned int |
tor_type_idx, |
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unsigned int |
term_atom1_type, |
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unsigned int |
ctr_atom1_type, |
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unsigned int |
ctr_atom2_type, |
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unsigned int |
term_atom2_type, |
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double |
tor_param1, |
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double |
tor_param2, |
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double |
tor_param3 |
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) |
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◆ getEntry()
const Entry& CDPL::ForceField::MMFF94TorsionParameterTable::getEntry |
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unsigned int |
tor_type_idx, |
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unsigned int |
term_atom1_type, |
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unsigned int |
ctr_atom1_type, |
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unsigned int |
ctr_atom2_type, |
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unsigned int |
term_atom2_type |
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◆ getNumEntries()
std::size_t CDPL::ForceField::MMFF94TorsionParameterTable::getNumEntries |
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const |
◆ clear()
void CDPL::ForceField::MMFF94TorsionParameterTable::clear |
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◆ removeEntry() [1/2]
bool CDPL::ForceField::MMFF94TorsionParameterTable::removeEntry |
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unsigned int |
tor_type_idx, |
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unsigned int |
term_atom1_type, |
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unsigned int |
ctr_atom1_type, |
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unsigned int |
ctr_atom2_type, |
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unsigned int |
term_atom2_type |
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) |
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◆ removeEntry() [2/2]
◆ getEntriesBegin() [1/2]
ConstEntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesBegin |
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const |
◆ getEntriesEnd() [1/2]
◆ getEntriesBegin() [2/2]
EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesBegin |
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◆ getEntriesEnd() [2/2]
EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::getEntriesEnd |
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◆ begin() [1/2]
◆ end() [1/2]
◆ begin() [2/2]
EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::begin |
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◆ end() [2/2]
EntryIterator CDPL::ForceField::MMFF94TorsionParameterTable::end |
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◆ load()
void CDPL::ForceField::MMFF94TorsionParameterTable::load |
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std::istream & |
is | ) |
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◆ loadDefaults()
void CDPL::ForceField::MMFF94TorsionParameterTable::loadDefaults |
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unsigned int |
param_set | ) |
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◆ set()
static void CDPL::ForceField::MMFF94TorsionParameterTable::set |
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const SharedPointer & |
table, |
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unsigned int |
param_set |
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◆ get()
static const SharedPointer& CDPL::ForceField::MMFF94TorsionParameterTable::get |
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unsigned int |
param_set | ) |
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static |
The documentation for this class was generated from the following file: