Simpatico  v1.10
AtomContext.h
1 #ifndef DDMD_ATOM_CONTEXT_H
2 #define DDMD_ATOM_CONTEXT_H
3 
4 /*
5 * Simpatico - Simulation Package for Polymeric and Molecular Liquids
6 *
7 * Copyright 2010 - 2017, The Regents of the University of Minnesota
8 * Distributed under the terms of the GNU General Public License.
9 */
10 
11 namespace DdMd
12 {
13 
21  struct AtomContext
22  {
23 
27  int speciesId;
28 
33 
43  int atomId;
44 
48  AtomContext();
49 
53  void clear();
54 
55  };
56 
57  /*
58  * Set all data members to null default values.
59  */
60  inline
62  : speciesId(-1),
63  moleculeId(-1),
64  atomId(-1)
65  {}
66 
67  /*
68  * Set all data members to null default values.
69  */
70  inline void AtomContext::clear()
71  {
72  speciesId = -1;
73  moleculeId = -1;
74  atomId = -1;
75  }
76 
77 }
78 #endif
int moleculeId
Index of molecule within its molecular species.
Definition: AtomContext.h:32
AtomContext()
Default constructor.
Definition: AtomContext.h:61
Parallel domain decomposition (DD) MD simulation.
Descriptor for context of an Atom within a molecule and species.
Definition: AtomContext.h:21
int speciesId
Index of the species of molecule.
Definition: AtomContext.h:27
void clear()
Set all data members to null default values.
Definition: AtomContext.h:70
int atomId
Index of atom within its parent molecule.
Definition: AtomContext.h:43