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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 "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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> |
#include "UseTheForce/fForceOptions.h" |
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namespace oopse { |
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/** |
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ifstrstream* openForceFieldFile(const std::string& filename); |
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ForceFieldOptions& getForceFieldOptions() {return forceFieldOptions_;} |
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+ |
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void setFortranForceOptions(void); |
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protected: |
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AtomTypeContainer atomTypeCont_; |
