source: src/Descriptors/MoleculeFormulaDescriptor.cpp@ b8d15ba

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Last change on this file since b8d15ba was 6e7147, checked in by Tillmann Crueger <crueger@…>, 14 years ago

Added a Descriptor that allows querying molecules by their Formula
  • Property mode set to 100644
File size: 864 bytes
Line 
1/*
2 * MoleculeFormulaDescriptor.cpp
3 *
4 * Created on: Jul 22, 2010
5 * Author: crueger
6 */
7
8#include "MoleculeFormulaDescriptor.hpp"
9#include "MoleculeFormulaDescriptor_impl.hpp"
10
11#include "molecule.hpp"
12
13
14MoleculeFormulaDescriptor_impl::MoleculeFormulaDescriptor_impl(const Formula &_formula) :
15 formula(_formula)
16{}
17
18MoleculeFormulaDescriptor_impl::~MoleculeFormulaDescriptor_impl(){}
19
20bool MoleculeFormulaDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){
21 return molecule.second->getFormula() == formula;
22}
23
24
25MoleculeDescriptor MoleculeByFormula(const Formula &formula)
26{
27 return MoleculeDescriptor(MoleculeDescriptor::impl_ptr(new MoleculeFormulaDescriptor_impl(formula)));
28}
29
30MoleculeDescriptor MoleculeByFormula(const std::string &_formula) throw(ParseError){
31 Formula formula(_formula);
32 return MoleculeByFormula(formula);
33}
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