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39 #include "gpp_bond_atomtype.h"
46 #include "gromacs/gmxpreprocess/notset.h"
47 #include "gromacs/topology/symtab.h"
48 #include "gromacs/utility/cstringutil.h"
49 #include "gromacs/utility/smalloc.h"
51 class PreprocessingBondAtomType::Impl
54 //! The atom type names.
55 std::vector<char**> typeNames;
58 int PreprocessingBondAtomType::bondAtomTypeFromName(const std::string& str) const
60 /* Atom types are always case sensitive */
62 std::find_if(impl_->typeNames.begin(), impl_->typeNames.end(),
63 [&str](const auto& type) { return str == const_cast<const char*>(*type); });
64 if (found == impl_->typeNames.end())
70 return std::distance(impl_->typeNames.begin(), found);
74 const char* PreprocessingBondAtomType::atomNameFromBondAtomType(int nt) const
76 return isSet(nt) ? *impl_->typeNames[nt] : nullptr;
79 PreprocessingBondAtomType::PreprocessingBondAtomType() : impl_(new Impl) {}
81 PreprocessingBondAtomType::~PreprocessingBondAtomType() {}
83 int PreprocessingBondAtomType::addBondAtomType(t_symtab* tab, const std::string& name)
85 int position = bondAtomTypeFromName(name);
86 if (position == NOTSET)
88 impl_->typeNames.emplace_back(put_symtab(tab, name.c_str()));
89 return bondAtomTypeFromName(name);
97 size_t PreprocessingBondAtomType::size() const
99 return impl_->typeNames.size();
102 bool PreprocessingBondAtomType::isSet(int nt) const
104 return ((nt >= 0) && (nt < gmx::ssize(*this)));