Lattice

class Lattice

    private:

      void PrecalculateDistances()

    public:

              Lattice Lattice()
              Lattice Lattice(const int Na, const int Nb, const int Nc)
              Lattice Lattice(const Lattice&)
         virtual void ~Lattice()
       static TClass* Class()
                float Distance(const int i, const int j, const int k) const
                float Distance(const int idx)
                 void FillRandom()
             float*** Get() const
                float Geta() const
                float Getb() const
                float Getc() const
                float GetEnergy(int i, int j, int k) const
                float GetEnergyDifference(int i, int j, int k, int di, int dj, int dk) const
                  int GetNa() const
                  int GetNb() const
                  int GetNc() const
      virtual TClass* IsA() const
                 void ScaleEnergy(const float sigma)
                 void SetBase(const float a, const float b, const float c)
         virtual void ShowMembers(TMemberInspector& insp, char* parent)
         virtual void Streamer(TBuffer& b)
                 void StreamerNVirtual(TBuffer& b)

Data Members

    protected:

        float* fdistances  precalculated distances
      float*** fspace      lattice energies
         float fa          
         float fb          
         float fc          base cell size in Angstroms
           int fNa         
           int fNb         
           int fNc         lattice size
         float fsigma      scale of the field, used to set sigma of FillRandom in eV

Class Description

  This class is for use to montecarlo
  simulation of charge particle in a
  disordered molecular crystal

  it contains mechanism to get periodic
  boundary conditions of lattice.

  lattice contains integer coordinates
  base cell size are floats
  working space is by defaults 7x7x7 sites

  Note:
     - no bias here!!! see LSpace
     - 1-based indexes of fspace(3D array)
     - 0-based private index fdistances


 Logs:

  $Log: Lattice.cc,v $
  Revision 1.7  2003/06/26 14:46:16  cvs
  found a bug in LSpace::GetEnergy() with fbias. Bug successfully resolved :)

  Revision 1.6  2003/06/26 11:24:25  cvs
  modified particle moving with LMiki and faster LDisorder operations

  Revision 1.5  2003/06/26 09:27:11  cvs
  added log fields...

create float lattice [1..Na][1..Nb][1..Nc] in memory with nrc f3tensor
base cell size is 1x1x1

destroy Lattice and particles and free memory space

Set lattice base cell size

fill fspace with normal energy distribution of sigma=unity
use ScaleEnergy() to get diferent sigma

scale energy values
sigma in eV!!!

Calculates distance from the given lattice vector
this method has no control about limits since it
 is intended to be used with small values.

return distance from the given lattice index
 is intended to be used with LDisorder::Step.

precalculates distances to speed up the calculation
index is calculated as in LDisorder::Step
WARNING!!!
set parameters here regarding LDisorder::SetWSpace
working space for example 7x7x7

return the energy of the lattice at the current position.
periodic boundary condition is used
Details:
     This procedure returns the i,j,k is centered in the sublattice fWa,fWb,fWc
     of latice fspace and periodic boudary condition is included

return the energy difference of the latice at the i,j,k position (e1) and
the lattice site in the i+di,j+dj,k+dk position (e2)
 de=e2-e1
calls GetEnergy()
it is not faster than two GetEnergy()

Inline Functions

            Lattice Lattice(const int Na, const int Nb, const int Nc)
           float*** Get() const
                int GetNa() const
                int GetNb() const
                int GetNc() const
              float Geta() const
              float Getb() const
              float Getc() const
            TClass* Class()
            TClass* IsA() const
               void ShowMembers(TMemberInspector& insp, char* parent)
               void Streamer(TBuffer& b)
               void StreamerNVirtual(TBuffer& b)
            Lattice Lattice(const Lattice&)