compute_softcore_grid.h

/* ----------------------------------------------------------------------
   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.
------------------------------------------------------------------------- */

#ifdef COMPUTE_CLASS

ComputeStyle(softcore/grid,ComputeSoftcoreGrid)

#else

#ifndef LMP_COMPUTE_SOFTCORE_GRID_H
#define LMP_COMPUTE_SOFTCORE_GRID_H

#include "compute.h"
#include "pair_alchemical.h"

namespace LAMMPS_NS {

class ComputeSoftcoreGrid : public Compute {
 public:
  ComputeSoftcoreGrid(class LAMMPS *, int, char **);
  ~ComputeSoftcoreGrid();
  void init() {}
  void compute_vector();

 private:
  int npairs;
  int vdwlflag;
  int coulflag;
 class PairAlchemical **pair;

  int nmax;
  double **f;
  int number_of_atoms();
};

}

#endif
#endif

/* ERROR/WARNING messages:

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

E: Compute pe must use group all

Energies computed by potentials (pair, bond, etc) are computed on all
atoms.

E: Energy was not tallied on needed timestep

You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep.  See the
variable doc page for ideas on how to make this work.

*/