Simpatico  v1.10
mcMd/chemistry/Molecule.cpp
1 /*
2 * Simpatico - Simulation Package for Polymeric and Molecular Liquids
3 *
4 * Copyright 2010 - 2017, The Regents of the University of Minnesota
5 * Distributed under the terms of the GNU General Public License.
6 */
7 
8 #include "Molecule.h"
9 
10 namespace McMd
11 {
12 
13  using namespace Util;
14 
15  class Species;
16  class System;
17 
18  // Inline member functions
19 
22  : speciesPtr_(0),
23  systemPtr_(0),
24  firstAtomPtr_(0),
25  #ifdef SIMP_BOND
26  firstBondPtr_(0),
27  #endif
28  #ifdef SIMP_ANGLE
29  firstAnglePtr_(0),
30  #endif
31  #ifdef SIMP_DIHEDRAL
32  firstDihedralPtr_(0),
33  #endif
34  nAtom_(0),
35  #ifdef SIMP_BOND
36  nBond_(0),
37  #endif
38  #ifdef SIMP_ANGLE
39  nAngle_(0),
40  #endif
41  #ifdef SIMP_DIHEDRAL
42  nDihedral_(0),
43  #endif
44  id_(NullIndex)
45  {}
46 
47 }
Utility classes for scientific computation.
Definition: accumulators.mod:1
Single-processor Monte Carlo (MC) and molecular dynamics (MD).