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#include <string> |
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#include <utilities> |
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#include "utils/Tuple.hpp" |
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#include "types/ShapeAtomType.hpp" |
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#include "io/basic_ifstrstream.hpp" |
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#include "utils/TypeContainer.hpp" |
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+ |
#include "types/AtomType.hpp" |
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+ |
#include "types/BondType.hpp" |
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#include "types/BendType.hpp" |
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#include "types/TorsionType.hpp" |
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|
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namespace oopse { |
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|
89 |
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|
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protected: |
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|
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< |
void addAtomType(const std::string &at, AtomType* atomType); |
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< |
void addBondType(const std::string &at1, const std::string &at2, BondType* bondType); |
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< |
void addBendType(const std::string &at1, const std::string &at2, |
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> |
bool addAtomType(const std::string &at, AtomType* atomType); |
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> |
bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType); |
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> |
bool addBendType(const std::string &at1, const std::string &at2, |
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const std::string &at3, BendType* bendType); |
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< |
void addTorsionType(const std::string &at1, const std::string &at2, |
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> |
bool addTorsionType(const std::string &at1, const std::string &at2, |
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const std::string &at3, const std::string &at4, TorsionType* torsionType); |
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|
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ifstrstream* openForceFieldFile(const std::string& filename); |
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|
101 |
+ |
unsigned int getNAtomType() { |
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return atomTypeCont_.size(); |
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} |
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|
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private: |
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std::string ffPath_; |
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bool hasVariant_; |
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TorsionTypeContainer torsionTypeCont_; |
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}; |
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|
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typedef GenericFactory<ForceField> ForceFieldFactory; |
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}//end namespace oopse |
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#endif |