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fix.cpp
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Fri, Jun 7, 07:27

fix.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 "string.h"
#include "fix.h"
#include "group.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
{
int n = strlen(arg[0]) + 1;
id = new char[n];
strcpy(id,arg[0]);
igroup = group->find(arg[1]);
groupbit = group->bitmask[igroup];
n = strlen(arg[2]) + 1;
style = new char[n];
strcpy(style,arg[2]);
restart_global = 0;
restart_peratom = 0;
force_reneighbor = 0;
box_change = 0;
thermo_energy = 0;
pressure_every = 0;
rigid_flag = 0;
virial_flag = 0;
no_convert_box = 0;
comm_forward = comm_reverse = 0;
neigh_half_once = neigh_half_every = 0;
neigh_full_once = neigh_full_every = 0;
// mask settings - same as in modify.cpp
INITIAL_INTEGRATE = 1;
PRE_EXCHANGE = 2;
PRE_NEIGHBOR = 4;
POST_FORCE = 8;
FINAL_INTEGRATE = 16;
END_OF_STEP = 32;
THERMO_ENERGY = 64;
INITIAL_INTEGRATE_RESPA = 128;
POST_FORCE_RESPA = 256;
FINAL_INTEGRATE_RESPA = 512;
MIN_POST_FORCE = 1024;
MIN_ENERGY = 2048;
}
/* ---------------------------------------------------------------------- */
Fix::~Fix()
{
delete [] id;
delete [] style;
}
/* ----------------------------------------------------------------------
process params common to all fixes here
if unknown param, call modify_param specific to the fix
------------------------------------------------------------------------- */
void Fix::modify_params(int narg, char **arg)
{
if (narg == 0) error->all("Illegal fix_modify command");
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"energy") == 0) {
if (iarg+2 > narg) error->all("Illegal fix_modify command");
if (strcmp(arg[iarg+1],"no") == 0) thermo_energy = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) thermo_energy = 1;
else error->all("Illegal fix_modify command");
iarg += 2;
} else {
int n = modify_param(narg-iarg,&arg[iarg]);
if (n == 0) error->all("Illegal fix_modify command");
iarg += n;
}
}
}

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