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#ifndef PRIMITIVES_MOLECULE_HPP |
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#define PRIMITIVES_MOLECULE_HPP |
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#include <vector> |
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< |
|
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> |
#include <iostream> |
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#include "math/Vector3.hpp" |
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namespace oopse{ |
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return localIndex_; |
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} |
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|
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+ |
/** add an atom into this molecule */ |
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void addAtom(Atom* atom); |
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|
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/** add a bond into this molecule */ |
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void addBond(Bond* bond); |
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|
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/** add a bend into this molecule */ |
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void addBend(Bend* bend); |
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|
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/** add a torsion into this molecule*/ |
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void addTorsion(Torsion* torsion); |
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+ |
|
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/** add a rigidbody into this molecule */ |
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void addRigidBody(RigidBody *rb); |
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|
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/** add a cutoff group into this molecule */ |
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void addCutoffGroup(CutoffGroup* cp) |
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+ |
|
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/** */ |
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void complete(); |
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/** Returns the total number of atoms in this molecule */ |
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unsigned int getNAtoms() { |
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return atoms_.size(); |
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/** Returns the total mass of this molecule */ |
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double getTotalMass(); |
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|
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< |
friend ostream& operator <<(ostream& o, const Molecule& mol); |
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> |
friend std::ostream& operator <<(std::ostream& o, const Molecule& mol); |
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private: |
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int localIndex_; |
