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src
mcMd
chemistry
mcMd/chemistry/Molecule.cpp
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/*
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* Simpatico - Simulation Package for Polymeric and Molecular Liquids
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*
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* Copyright 2010 - 2017, The Regents of the University of Minnesota
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* Distributed under the terms of the GNU General Public License.
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*/
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#include "Molecule.h"
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namespace
McMd
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{
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using namespace
Util
;
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class
Species;
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class
System;
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// Inline member functions
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Molecule::Molecule
()
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: speciesPtr_(0),
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systemPtr_(0),
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firstAtomPtr_(0),
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#ifdef SIMP_BOND
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firstBondPtr_(0),
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#endif
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#ifdef SIMP_ANGLE
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firstAnglePtr_(0),
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#endif
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#ifdef SIMP_DIHEDRAL
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firstDihedralPtr_(0),
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#endif
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nAtom_(0),
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#ifdef SIMP_BOND
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nBond_(0),
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#endif
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#ifdef SIMP_ANGLE
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nAngle_(0),
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#endif
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#ifdef SIMP_DIHEDRAL
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nDihedral_(0),
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#endif
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id_(NullIndex)
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{}
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}
Util
Utility classes for scientific computation.
Definition:
accumulators.mod:1
McMd
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
Definition:
simp/species/Species.h:16
McMd::Molecule::Molecule
Molecule()
Constructor.
Definition:
mcMd/chemistry/Molecule.cpp:21
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