Particle

A class meant to serve as a basis for particle types such as atoms, molecular surface points etc. This class's only property is position and operators to alter the Particle's position are supplied. Users of the class are encouraged to use the class as an inheritance base in creating their Particle types.

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AUTHORS

CHANGES LOG

GOALS

USAGE

Class Summary

class Particle

{

public:
	Particle();
explicit	Particle(const Vector3& newPos);
explicit	Particle(const char* const PDBrec);
Vector3	position() const;
void	moveto(const Vector3 &);
	operator Vector3() const;
	operator const Vector3&() const;
Particle&	operator*=(const Matrix3 &);
Particle&	operator*=(const RigidTrans3 &);
Particle&	operator+=(const Vector3 &);
Particle&	operator-=(const Vector3 &);
Particle&	operator*=(const float &);
Particle&	operator/=(const float &);
protected:

}; // Particle

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AUTHORS

Meir Fuchs. (meirfux@math.tau.ac.il)

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CHANGES LOG

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GOALS

Class Particle is supposed to serve as a base-class for particle type classes such as atoms or surface points. The class may be constructed in the usual manner supplying the particle's position or it may be constructed using a PDB format ATOM record. The class hosts a set of operators used to shift particle positions.

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USAGE

Below is a piece of code used to read in PDB atoms, shift their positions using a rigid transformation and print their new positions to the standard output.

    RigidTrans3 rt = ....;             // rigid transformation = whatever
    ifstream PDBfile("pdb1tpo.ent");   // open PDB file (e.g. 1TPO)
    char line[85];
    while (!PDBfile.eof()) {
      PDBfile.getline(line, 85);  // Get a PDB file record.
      if (PDB::isATOMrec(line)) {   // check that the PDB rec is an ATOM record
        Particle p(line);           // Construct a Particle using ATOM record.
        p*= rt;                     // Shift particle's position using a rigid
        cout << p.position << '\n'; // transformation and print new position.
      }
    }

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Particle();

Creates a Particle with 0-position.

  Particle();

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explicit Particle(const Vector3& newPos);

Creates a particle with given position NewPos.

  explicit Particle(const Vector3& newPos);

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explicit Particle(const char* const PDBrec);

Constructs a Particle using a PDB ATOM record. The constructor assumes that the given string is an ATOM record. If this is not so the object constructed may hold faulty data.

  explicit Particle(const char* const PDBrec);

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Vector3 position() const;

Returns particle's position.

  Vector3 position() const;

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void moveto(const Vector3 &);

Moves particle to a new position.

  void moveto(const Vector3 &);

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operator Vector3() const;

Default Vector3 cast. When vector3 cast is used the particle's position is returned.

  operator Vector3() const;

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operator const Vector3&() const;

Default Vector3 cast. When vector3 cast is used the particle's position is returned.

  operator const Vector3&() const;

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Particle& operator*=(const Matrix3 &);

Shift particle's position using a linear transformation.

  Particle& operator*=(const Matrix3 &);

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Particle& operator*=(const RigidTrans3 &);

Shift particle's position using a rigid transformation.

  Particle& operator*=(const RigidTrans3 &);

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Particle& operator+=(const Vector3 &);

Shift particle's position using vector addition.

  Particle& operator+=(const Vector3 &);

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Particle& operator-=(const Vector3 &);

Shift particle's position using vector subtraction.

  Particle& operator-=(const Vector3 &);

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Particle& operator*=(const float &);

Shift particle's position using scalar multiplication.

  Particle& operator*=(const float &);

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Particle& operator/=(const float &);

Shift particle's position using scalar division.

  Particle& operator/=(const float &);

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All Members

public:
explicit	Particle(const Vector3& newPos);
explicit	Particle(const char* const PDBrec);
Vector3	position() const;
void	moveto(const Vector3 &);
	operator Vector3() const;
	operator const Vector3&() const;
Particle&	operator*=(const Matrix3 &);
Particle&	operator*=(const RigidTrans3 &);
Particle&	operator+=(const Vector3 &);
Particle&	operator-=(const Vector3 &);
Particle&	operator*=(const float &);
Particle&	operator/=(const float &);
protected:

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Ancestors

Class does not inherit from any other class.

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Descendants

Class is not inherited by any others.

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