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lammps/src/kspace.cpp
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kspace.cpp
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/* ----------------------------------------------------------------------
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 "stdlib.h"
#include "string.h"
#include "kspace.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
{
energy = 0.0;
order = 5;
gridflag = 0;
gewaldflag = 0;
slabflag = 0;
slab_volfactor = 1;
}
/* ----------------------------------------------------------------------
modify parameters of the KSpace style
------------------------------------------------------------------------- */
void KSpace::modify_params(int narg, char **arg)
{
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"mesh") == 0) {
if (iarg+4 > narg) error->all("Illegal kspace_modify command");
nx_pppm = atoi(arg[iarg+1]);
ny_pppm = atoi(arg[iarg+2]);
nz_pppm = atoi(arg[iarg+3]);
if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0) gridflag = 0;
else gridflag = 1;
iarg += 4;
} else if (strcmp(arg[iarg],"order") == 0) {
if (iarg+2 > narg) error->all("Illegal kspace_modify command");
order = atoi(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"gewald") == 0) {
if (iarg+2 > narg) error->all("Illegal kspace_modify command");
g_ewald = atof(arg[iarg+1]);
if (g_ewald == 0.0) gewaldflag = 0;
else gewaldflag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"slab") == 0) {
if (iarg+2 > narg) error->all("Illegal kspace_modify command");
slab_volfactor = atof(arg[iarg+1]);
iarg += 2;
if (slab_volfactor < 2.0) error->all("Bad slab parameter");
slabflag = 1;
} else error->all("Illegal kspace_modify command");
}
}
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