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chem_class.hh
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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
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12 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
13 // details.
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17 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
18 //------------------------------------------------------------------------------
19 #ifndef OST_BASE_CHEM_CLASS_HH
20 #define OST_BASE_CHEM_CLASS_HH
21 
22 #include <ost/mol/module_config.hh>
23 
24 
25 namespace ost { namespace mol {
26 
27 struct DLLEXPORT ChemClass {
28 
29  typedef enum {
30  PEPTIDE_LINKING ='P',
31  D_PEPTIDE_LINKING ='D',
32  L_PEPTIDE_LINKING ='L',
33  RNA_LINKING ='R',
34  DNA_LINKING ='S',
35  NON_POLYMER ='N',
36  L_SACCHARIDE ='X',
37  D_SACCHARIDE ='Y',
38  SACCHARIDE ='Z',
39  WATER ='W',
40  UNKNOWN ='U'
41  } Type;
42 
43  explicit ChemClass(Type chem_class): chem_class_(chem_class) { }
44 
45  explicit ChemClass(char type): chem_class_(Type(type)) { }
46 
47  ChemClass(): chem_class_(UNKNOWN) { }
48 
49  bool operator==(const ChemClass& cc) const {
50  return cc.chem_class_ == chem_class_;
51  }
52 
53  bool operator!=(const ChemClass& cc) const {
54  return !this->operator == (cc);
55  }
56 
57  bool IsPeptideLinking() const {
58  return (chem_class_ == PEPTIDE_LINKING ||
59  chem_class_ == D_PEPTIDE_LINKING ||
60  chem_class_ == L_PEPTIDE_LINKING);
61  }
62  bool IsNucleotideLinking() const {
63  return (chem_class_ == DNA_LINKING ||
64  chem_class_ == RNA_LINKING);
65  }
66 
67  bool IsWater() const {
68  return chem_class_ == WATER;
69  }
70 
71  operator char() const {
72  return chem_class_;
73  }
74 
75  bool IsSaccharide() const {
76  return (chem_class_ == SACCHARIDE ||
77  chem_class_ == L_SACCHARIDE ||
78  chem_class_ == D_SACCHARIDE);
79  }
80 
81 private:
82  Type chem_class_;
83 };
84 
85 }} // ns
86 #endif
ChemClass(char type)
Definition: chem_class.hh:45
bool IsSaccharide() const
Definition: chem_class.hh:75
bool operator==(const ChemClass &cc) const
Definition: chem_class.hh:49
bool DLLEXPORT_OST_GEOM operator==(const Line2 &l1, const Line2 &l2)
ChemClass(Type chem_class)
Definition: chem_class.hh:43
bool operator!=(const ChemClass &cc) const
Definition: chem_class.hh:53
bool IsWater() const
Definition: chem_class.hh:67
bool IsPeptideLinking() const
Definition: chem_class.hh:57
bool IsNucleotideLinking() const
Definition: chem_class.hh:62