AtomProperties.h

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#ifndef ATOMPROPERTIES_H
#define ATOMPROPERTIES_H
 
//pmlschema forward declarations
namespace physicalModel {
class Atom;
class AtomProperties;
}
 
#include "PhysicalModelIO.h"
#include "StructureProperties.h"

class AtomProperties : public StructureProperties {
public:
    AtomProperties(PhysicalModel* myPM);

    AtomProperties(PhysicalModel* myPM, physicalModel::AtomProperties xmlAtomProp);

    AtomProperties(PhysicalModel* myPM, const unsigned int ind);

    AtomProperties(PhysicalModel* myPM, const double pos[3]);

    AtomProperties(PhysicalModel* myPM, const unsigned int ind, const double pos[3]);

    ~AtomProperties() override;

    virtual void xmlPrint(std::ostream&);

    static void resetUniqueIndex();

    void getPosition(double pos[3]) const;

    void setPosition(const double [3]);

    void setPosition(const double, const double, const double);

    void setPositionPointer(double* ptr, bool update = true);
 
private:
    static unsigned int maxUniqueIndex;

    void allocate();

    double* X;

    bool allocated;
};
 
// --------------- inlines ---------------
inline void AtomProperties::getPosition(double pos[3]) const {
    pos[0] = X[0];
    pos[1] = X[1];
    pos[2] = X[2];
}
 
inline void AtomProperties::setPosition(const double pos[3]) {
    X[0] = pos[0];
    X[1] = pos[1];
    X[2] = pos[2];
}
 
inline void AtomProperties::setPosition(const double x, const double y, const double z) {
    X[0] = x;
    X[1] = y;
    X[2] = z;
}
 
#endif // ATOMPROPERTIES_H