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#include "math/Vector3.hpp" |
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#include "primitives/Atom.hpp" |
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#include "primitives/RigidBody.hpp" |
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< |
//#include "primitives/Bond.hpp" |
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< |
//#include "primitives/Bend.hpp" |
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< |
//#include "primitives/Torsion.hpp" |
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< |
#include "primitives/SRI.hpp" |
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> |
#include "primitives/Bond.hpp" |
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> |
#include "primitives/Bend.hpp" |
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> |
#include "primitives/Torsion.hpp" |
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#include "primitives/CutoffGroup.hpp" |
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namespace oopse{ |
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Constraint* nextConstraint(std::vector<Constraint*>::iterator& i); |
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//void setStampID( int info ) {stampID = info;} |
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– |
void calcForces( void ); |
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void atoms2rigidBodies( void ); |
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– |
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/** return the total potential energy of short range interaction of this molecule */ |
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double getPotential(); |
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+ |
/** get total mass of this molecule */ |
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double getMass(); |
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/** return the center of mass of this molecule */ |
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Vector3d getCom(); |