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38 #include "residuetypes.h"
42 #include "gromacs/utility/cstringutil.h"
43 #include "gromacs/utility/fatalerror.h"
44 #include "gromacs/utility/futil.h"
45 #include "gromacs/utility/strdb.h"
47 //! Definition for residue type that is not known.
48 const ResidueType c_undefinedResidueType = "Other";
50 void addResidue(ResidueTypeMap* residueTypeMap, const ResidueName& residueName, const ResidueType& residueType)
52 if (auto [foundIt, insertionTookPlace] = residueTypeMap->insert({ residueName, residueType });
55 if (!gmx::equalCaseInsensitive(foundIt->second, residueType))
58 "Warning: Residue '%s' already present with type '%s' in database, ignoring "
61 foundIt->second.c_str(),
67 ResidueTypeMap residueTypeMapFromLibraryFile(const std::string& residueTypesDatFilename)
70 char resname[STRLEN], restype[STRLEN], dum[STRLEN];
72 gmx::FilePtr db = gmx::openLibraryFile(residueTypesDatFilename);
74 ResidueTypeMap residueTypeMap;
75 while (get_a_line(db.get(), line, STRLEN))
81 if (sscanf(line, "%1000s %1000s %1000s", resname, restype, dum) != 2)
85 "Incorrect number of columns (2 expected) for line in residuetypes.dat ");
87 addResidue(&residueTypeMap, resname, restype);
90 return residueTypeMap;
93 bool namedResidueHasType(const ResidueTypeMap& residueTypeMap,
94 const ResidueName& residueName,
95 const ResidueType& residueType)
97 if (auto foundIt = residueTypeMap.find(residueName); foundIt != residueTypeMap.end())
99 return gmx::equalCaseInsensitive(residueType, foundIt->second);
104 ResidueType typeOfNamedDatabaseResidue(const ResidueTypeMap& residueTypeMap, const ResidueName& residueName)
106 if (auto foundIt = residueTypeMap.find(residueName); foundIt != residueTypeMap.end())
108 return foundIt->second;
110 return c_undefinedResidueType;