added virial

// should LATTE take triclinic box from LAMMPS

// does Coulomb potential = pe[i]/q[i], is it 0 when q = 0

// how will this work for serial/parallel LAMMPS with serial/parallel LATTE

// NOTE: ADD checks for metal units !!!!!!!!!!!!!

#include <stdio.h>

#include <string.h>

extern "C" {

  void latte(int *, int *, double *, int *, int *,

             double *, double *, double *, double *, int*,

             double *, double *, double *);

             double *, double *, double *, double * );

}

#define INVOKED_PERATOM 8

{

  int eflag = eflag_caller;

  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = 0;

  // else evflag = 0;

  else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0;

  // compute Coulombic potential = pe[i]/q[i]

  // invoke compute pe/atom

  // hardwire these unsupported flags for now

  int coulombflag = 0;

  pe_peratom = 0;

  virial_global = 0;              // set via vflag_global at some point

  virial_peratom = 0;

  // pe_peratom = 0;

  // virial_global = 1;              // set via vflag_global at some point

  // virial_peratom = 0;

  neighflag = 0;

  // set flags used by LATTE

  flags[0] = pbcflag;         // 1 for fully periodic, 0 for fully non-periodic

  flags[1] = coulombflag;     // 1 for LAMMPS computes Coulombics, 0 for LATTE

  flags[2] = pe_peratom;      // 1 to return per-atom energies, 0 for no

  flags[3] = virial_global;   // 1 to return global virial 0 for no

  flags[4] = virial_peratom;  // 1 to return per-atom virial, 0 for no

  flags[2] = eflag_atom; //pe_peratom;      // 1 to return per-atom energies, 0 for no

  flags[3] = vflag_global; //virial_global;   // 1 to return global virial 0 for no

  flags[4] = vflag_atom;  //virial_peratom;  // 1 to return per-atom virial, 0 for no

  flags[5] = neighflag;       // 1 to pass neighbor list to LATTE, 0 for no

  // setup LATTE arguments

  if (coulomb) forces = &flatte[0][0];

  else forces = &atom->f[0][0];

  // invoke LATTE

  int maxiter = -1;

  latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,

        forces,&maxiter,&latte_energy,&atom->v[0][0],&update->dt);  

        forces,&maxiter,&latte_energy,&atom->v[0][0],&update->dt,virial);

  // sum LATTE forces to LAMMPS (Coulombic) forces