OpenStructure
distance_test_common.hh
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19 #ifndef OST_MOL_ALG_DISTANCE_TEST_COMMON_HH
20 #define OST_MOL_ALG_DISTANCE_TEST_COMMON_HH
21 
22 #include <ost/mol/entity_view.hh>
24 
25 namespace ost { namespace mol { namespace alg {
26 
33 
38 bool DLLEXPORT_OST_MOL_ALG Swappable(const String& rname, const String& aname);
39 
44 {
45 
46 public:
48  UniqueAtomIdentifier(const String& chain,const ResNum& residue,const String& residue_name, const String& atom): chain_(chain),residue_(residue),residue_name_(residue_name),atom_(atom) {}
49 
50  // to make the compiler happy (boost python map suite)
51  UniqueAtomIdentifier(): chain_(""),residue_(ResNum(1)),residue_name_(""),atom_("") {}
52 
54  String GetChainName() const { return chain_; }
55 
57  ResNum GetResNum() const { return residue_; }
58 
60  String GetResidueName() const { return residue_name_; }
61 
63  String GetAtomName() const { return atom_; }
64 
67 
68  // required because UniqueAtomIdentifier is used as a key for a std::map
69  bool operator==(const UniqueAtomIdentifier& rhs) const ;
70 
71  // required because UniqueAtomIdentifier is used as a key for a std::map
72  bool operator<(const UniqueAtomIdentifier& rhs) const;
73 
74 private:
75 
76  String chain_;
77  ResNum residue_;
78  String residue_name_;
79  String atom_;
80 };
81 
82 // typedef used to make the code cleaner
83 typedef std::pair<UniqueAtomIdentifier,UniqueAtomIdentifier> UAtomIdentifiers;
84 
89 typedef std::map<std::pair<UniqueAtomIdentifier,UniqueAtomIdentifier>,std::pair<Real,Real> > ResidueRDMap;
90 
95 typedef std::map<ost::mol::ResNum,ResidueRDMap> GlobalRDMap;
96 
97 // used by the multi-reference distance-list generator function
98 typedef std::map<UniqueAtomIdentifier,int> ExistenceMap;
99 
100 }}}
101 
102 #endif
Contains the infomation needed to uniquely identify an atom in a structure.
String GetQualifiedAtomName() const
Returns the qualified name of the atom, as a String.
String GetAtomName() const
Returns the name of the atom, as a String.
String GetResidueName() const
Returns the name of the residue to which the atom belongs, as a String.
bool operator<(const UniqueAtomIdentifier &rhs) const
ResNum GetResNum() const
Returns the ResNum of the residue to which the atom belongs.
bool operator==(const UniqueAtomIdentifier &rhs) const
String GetChainName() const
Returns the name of the chain to which the atom belongs, as a String.
UniqueAtomIdentifier(const String &chain, const ResNum &residue, const String &residue_name, const String &atom)
Constructor with all the relevant information.
std::string String
Definition: base.hh:54
#define DLLEXPORT_OST_MOL_ALG
String DLLEXPORT_OST_MOL_ALG SwappedName(const String &name)
Returns the name of the symmetry equivalent atom in residues with symmetric side-chains.
std::map< ost::mol::ResNum, ResidueRDMap > GlobalRDMap
Global distance list.
std::map< UniqueAtomIdentifier, int > ExistenceMap
bool DLLEXPORT_OST_MOL_ALG Swappable(const String &rname, const String &aname)
Checks if an atom in a residue has a symmetry equivalent.
std::pair< UniqueAtomIdentifier, UniqueAtomIdentifier > UAtomIdentifiers
std::map< std::pair< UniqueAtomIdentifier, UniqueAtomIdentifier >, std::pair< Real, Real > > ResidueRDMap
Residue distance list.
Definition: base.dox:1