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40 #include "gpp_bond_atomtype.h"
48 #include "gromacs/gmxpreprocess/notset.h"
49 #include "gromacs/topology/symtab.h"
50 #include "gromacs/utility/smalloc.h"
52 class PreprocessingBondAtomType::Impl
55 //! The atom type names.
56 std::vector<char**> typeNames;
59 std::optional<int> PreprocessingBondAtomType::bondAtomTypeFromName(const std::string& str) const
61 /* Atom types are always case sensitive */
62 auto found = std::find_if(impl_->typeNames.begin(),
63 impl_->typeNames.end(),
64 [&str](const auto& type) { return str == std::string(*type); });
65 if (found == impl_->typeNames.end())
71 return std::make_optional(std::distance(impl_->typeNames.begin(), found));
75 std::optional<const char*> PreprocessingBondAtomType::atomNameFromBondAtomType(int nt) const
77 return isSet(nt) ? *impl_->typeNames[nt] : std::optional<const char*>{};
80 PreprocessingBondAtomType::PreprocessingBondAtomType() : impl_(new Impl) {}
82 PreprocessingBondAtomType::~PreprocessingBondAtomType() {}
84 int PreprocessingBondAtomType::addBondAtomType(t_symtab* tab, const std::string& name)
86 auto position = bondAtomTypeFromName(name);
87 if (!position.has_value())
89 impl_->typeNames.emplace_back(put_symtab(tab, name.c_str()));
90 if (auto bondAtomType = bondAtomTypeFromName(name); bondAtomType.has_value())
96 GMX_RELEASE_ASSERT(false, "Unhandled error in adding bond atom type");
106 size_t PreprocessingBondAtomType::size() const
108 return impl_->typeNames.size();
111 bool PreprocessingBondAtomType::isSet(int nt) const
113 return ((nt >= 0) && (nt < gmx::ssize(*this)));