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38 #include "residuetypes.h"
46 #include <unordered_map>
48 #include "gromacs/utility/arrayref.h"
49 #include "gromacs/utility/cstringutil.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/utility/futil.h"
52 #include "gromacs/utility/smalloc.h"
53 #include "gromacs/utility/strdb.h"
55 //! Definition for residue type that is not known.
56 const ResidueType c_undefinedResidueType = "Other";
58 //! Function object for comparisons used in std::unordered_map
59 class EqualCaseInsensitive
62 bool operator()(const ResidueName& lhs, const ResidueName& rhs) const
64 return gmx::equalCaseInsensitive(lhs, rhs);
68 //! Implementation detail for ResidueTypeMap
69 class ResidueTypeMap::Impl
72 //! Storage object for entries.
73 std::unordered_map<ResidueName, ResidueType, std::hash<ResidueName>, EqualCaseInsensitive> entries;
76 ResidueTypeMap::ResidueTypeMap() : impl_(new Impl)
79 char resname[STRLEN], restype[STRLEN], dum[STRLEN];
81 gmx::FilePtr db = gmx::openLibraryFile("residuetypes.dat");
83 while (get_a_line(db.get(), line, STRLEN))
89 if (sscanf(line, "%1000s %1000s %1000s", resname, restype, dum) != 2)
93 "Incorrect number of columns (2 expected) for line in residuetypes.dat ");
95 addResidue(resname, restype);
100 ResidueTypeMap::~ResidueTypeMap() = default;
102 bool ResidueTypeMap::nameIndexedInResidueTypeMap(const ResidueName& residueName)
104 return impl_->entries.find(residueName) != impl_->entries.end();
107 void ResidueTypeMap::addResidue(const ResidueName& residueName, const ResidueType& residueType)
109 if (auto [foundIt, insertionTookPlace] = impl_->entries.insert({ residueName, residueType });
112 if (!gmx::equalCaseInsensitive(foundIt->second, residueType))
115 "Warning: Residue '%s' already present with type '%s' in database, ignoring "
118 foundIt->second.c_str(),
119 residueType.c_str());
124 bool ResidueTypeMap::namedResidueHasType(const ResidueName& residueName, const ResidueType& residueType)
126 if (auto foundIt = impl_->entries.find(residueName); foundIt != impl_->entries.end())
128 return gmx::equalCaseInsensitive(residueType, foundIt->second);
133 ResidueType ResidueTypeMap::typeOfNamedDatabaseResidue(const ResidueName& residueName)
135 if (auto foundIt = impl_->entries.find(residueName); foundIt != impl_->entries.end())
137 return foundIt->second;
139 return c_undefinedResidueType;
142 std::optional<ResidueType> ResidueTypeMap::optionalTypeOfNamedDatabaseResidue(const ResidueName& residueName)
144 if (auto foundIt = impl_->entries.find(residueName); foundIt != impl_->entries.end())
146 return std::make_optional(foundIt->second);