OpenStructure
 All Data Structures Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Macros Groups Pages
distance_test_common.hh
Go to the documentation of this file.
1 //------------------------------------------------------------------------------
2 // This file is part of the OpenStructure project <www.openstructure.org>
3 //
4 // Copyright (C) 2008-2020 by the OpenStructure authors
5 //
6 // This library is free software; you can redistribute it and/or modify it under
7 // the terms of the GNU Lesser General Public License as published by the Free
8 // Software Foundation; either version 3.0 of the License, or (at your option)
9 // any later version.
10 // This library is distributed in the hope that it will be useful, but WITHOUT
11 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
12 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
13 // details.
14 //
15 // You should have received a copy of the GNU Lesser General Public License
16 // along with this library; if not, write to the Free Software Foundation, Inc.,
17 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
18 //------------------------------------------------------------------------------
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 
66  String GetQualifiedAtomName() const ;
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
bool operator<(const ResidueHandle &lhs, const ResidueHandle &rhs)
#define DLLEXPORT_OST_MOL_ALG
String GetResidueName() const
Returns the name of the residue to which the atom belongs, as a String.
std::map< UniqueAtomIdentifier, int > ExistenceMap
std::string String
Definition: base.hh:54
std::map< std::pair< UniqueAtomIdentifier, UniqueAtomIdentifier >, std::pair< Real, Real > > ResidueRDMap
Residue distance list.
UniqueAtomIdentifier(const String &chain, const ResNum &residue, const String &residue_name, const String &atom)
Constructor with all the relevant information.
bool DLLEXPORT_OST_GEOM operator==(const Line2 &l1, const Line2 &l2)
Contains the infomation needed to uniquely identify an atom in a structure.
ResNum GetResNum() const
Returns the ResNum of the residue to which the atom belongs.
std::map< ost::mol::ResNum, ResidueRDMap > GlobalRDMap
Global distance list.
String GetAtomName() const
Returns the name of the atom, as a String.
std::pair< UniqueAtomIdentifier, UniqueAtomIdentifier > UAtomIdentifiers
String GetChainName() const
Returns the name of the chain to which the atom belongs, as a String.
String DLLEXPORT_OST_MOL_ALG SwappedName(const String &name)
Returns the name of the symmetry equivalent atom in residues with symmetric side-chains.
bool DLLEXPORT_OST_MOL_ALG Swappable(const String &rname, const String &aname)
Checks if an atom in a residue has a symmetry equivalent.