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#ifndef USETHEFORCE_FORCEFIELD_HPP |
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#define USETHEFORCE_FORCEFIELD_HPP |
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#define MK_STR(s) # s |
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#define STR_DEFINE(t, s) t = MK_STR(s) |
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#include "config.h" |
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#include <string> |
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#include <utility> |
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#include "io/basic_ifstrstream.hpp" |
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#include "io/ForceFieldOptions.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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#include "UseTheForce/fForceOptions.h" |
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namespace oopse { |
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/** |
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//avoid make virtual function public |
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//Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley |
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virtual double getRcutFromAtomType(AtomType* at); |
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virtual RealType getRcutFromAtomType(AtomType* at); |
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std::string getWildCard() { |
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return wildCardAtomTypeName_; |
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ifstrstream* openForceFieldFile(const std::string& filename); |
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ForceFieldOptions& getForceFieldOptions() {return forceFieldOptions_;} |
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void setFortranForceOptions(void); |
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protected: |
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AtomTypeContainer atomTypeCont_; |
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BondTypeContainer bondTypeCont_; |
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BendTypeContainer bendTypeCont_; |
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TorsionTypeContainer torsionTypeCont_; |
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ForceFieldOptions forceFieldOptions_; |
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private: |
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std::string ffPath_; |
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