Fix_FitPartialCharges
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Last change
on this file since eaf08f was 97445f, checked in by Frederik Heber <heber@…>, 10 years ago |
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World::getMolecules..() now has const versions as well.
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Property mode
set to
100644
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File size:
673 bytes
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| 1 | /*
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| 2 | * MoleculeFormulaDescriptor_impl.hpp
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| 3 | *
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| 4 | * Created on: Jul 22, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef MOLECULEFORMULADESCRIPTOR_IMPL_HPP_
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| 9 | #define MOLECULEFORMULADESCRIPTOR_IMPL_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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| 17 | #include "Descriptors/MoleculeDescriptor_impl.hpp"
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| 18 | #include "Formula.hpp"
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| 19 |
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| 20 | class MoleculeFormulaDescriptor_impl : public MoleculeDescriptor_impl
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| 21 | {
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| 22 | public:
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| 23 | MoleculeFormulaDescriptor_impl(const Formula &);
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| 24 | virtual ~MoleculeFormulaDescriptor_impl();
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| 25 | bool predicate(const std::pair<moleculeId_t,const molecule*> molecule) const;
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| 26 | private:
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| 27 | Formula formula;
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| 28 | };
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| 29 |
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| 30 | #endif /* MOLECULEFORMULADESCRIPTOR_IMPL_HPP_ */
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