/* ----------------------------------------------------------------------

   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

   http://lammps.sandia.gov, Sandia National Laboratories

   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract

   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

   certain rights in this software.  This software is distributed under 

   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.

------------------------------------------------------------------------- */

#include "string.h"

#include "compute_property_molecule.h"

#include "atom.h"

#include "update.h"

#include "memory.h"

#include "error.h"

using namespace LAMMPS_NS;

/* ---------------------------------------------------------------------- */

ComputePropertyMolecule::

ComputePropertyMolecule(LAMMPS *lmp, int narg, char **arg) :

  Compute(lmp, narg, arg)

{

  if (narg < 4) error->all("Illegal compute property/molecule command");

  if (atom->molecular == 0)

    error->all("Compute property/molecule requires molecular atom style");

  nvalues = narg - 3;

  if (nvalues == 1) size_array_cols = 0;

  pack_choice = new FnPtrPack[nvalues];

  int i;

  for (int iarg = 3; iarg < narg; iarg++) {

    i = iarg-3;

    if (strcmp(arg[iarg],"mol") == 0)

      pack_choice[i] = &ComputePropertyMolecule::pack_mol;

    else error->all("Invalid keyword in compute property/molecule command");

  }

  // setup molecule-based data

  nmolecules = molecules_in_group(idlo,idhi);

  vector = NULL;

  array = NULL;

  if (nvalues == 1) {

    vector = (double *) memory->smalloc(nmolecules*sizeof(double),

					"property/molecule:vector");

    vector_flag = 1;

    size_vector = nmolecules;

    extvector = 0;

  } else {

    array = memory->create_2d_double_array(nmolecules,nvalues,

					   "property/molecule:array");

    array_flag = 1;

    size_array_rows = nmolecules;

    size_array_cols = nvalues;

    extarray = 0;

  }

  // fill vector or array with molecule values

  if (nvalues == 1) {

    buf = vector;

    (this->*pack_choice[0])(0);

  } else {

    if (array) buf = &array[0][0];

    for (int n = 0; n < nvalues; n++)

      (this->*pack_choice[n])(n);

  }

}

/* ---------------------------------------------------------------------- */

ComputePropertyMolecule::~ComputePropertyMolecule()

{

  delete [] pack_choice;

  memory->sfree(vector);

  memory->destroy_2d_double_array(array);

}

/* ---------------------------------------------------------------------- */

void ComputePropertyMolecule::init()

{

  int ntmp = molecules_in_group(idlo,idhi);

  if (ntmp != nmolecules)

    error->all("Molecule count changed in compute property/molecule");

}

/* ---------------------------------------------------------------------- */

void ComputePropertyMolecule::compute_vector()

{

  invoked_vector = update->ntimestep;

}

/* ---------------------------------------------------------------------- */

void ComputePropertyMolecule::compute_array()

{

  invoked_array = update->ntimestep;

}

/* ----------------------------------------------------------------------

   memory usage of local data

------------------------------------------------------------------------- */

double ComputePropertyMolecule::memory_usage()

{

  double bytes = nmolecules*nvalues * sizeof(double);

  if (molmap) bytes += (idhi-idlo+1) * sizeof(int);

  return bytes;

}

/* ----------------------------------------------------------------------

   one method for every keyword compute property/molecule can output

   the atom property is packed into buf starting at n with stride nvalues

   customize a new keyword by adding a method

------------------------------------------------------------------------- */

/* ---------------------------------------------------------------------- */

void ComputePropertyMolecule::pack_mol(int n)

{

  for (int i = idlo; i <= idhi; i++)

    if (molmap[i-idlo] >= 0) {

      buf[n] = i;

      n += nvalues;

    }

}

/* ----------------------------------------------------------------------

   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

   http://lammps.sandia.gov, Sandia National Laboratories

   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract

   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

   certain rights in this software.  This software is distributed under 

   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.

------------------------------------------------------------------------- */

#ifndef COMPUTE_PROPERTY_MOLECULE_H

#define COMPUTE_PROPERTY_MOLECULE_H

#include "compute.h"

namespace LAMMPS_NS {

class ComputePropertyMolecule : public Compute {

 public:

  ComputePropertyMolecule(class LAMMPS *, int, char **);

  ~ComputePropertyMolecule();

  void init();

  void compute_vector();

  void compute_array();

  double memory_usage();

 private:

  int nvalues,nmolecules;

  int idlo,idhi;

  double *buf;

  typedef void (ComputePropertyMolecule::*FnPtrPack)(int);

  FnPtrPack *pack_choice;              // ptrs to pack functions

  void pack_mol(int);

};

}

#endif