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min.cpp
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Thu, May 23, 20:41

min.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 "min.h"
#include "modify.h"
#include "compute.h"
#include "error.h"
using namespace LAMMPS_NS;
#define SCAN 0 // same as in min_cg.cpp
#define SECANT 1
/* ---------------------------------------------------------------------- */
Min::Min(LAMMPS *lmp) : Pointers(lmp)
{
linestyle = SECANT;
dmin = 1.0e-5;
dmax = 0.1;
lineiter = 10;
elist_atom = NULL;
vlist_global = vlist_atom = NULL;
}
/* ---------------------------------------------------------------------- */
Min::~Min()
{
delete [] elist_atom;
delete [] vlist_global;
delete [] vlist_atom;
}
/* ---------------------------------------------------------------------- */
void Min::modify_params(int narg, char **arg)
{
if (narg == 0) error->all("Illegal min_modify command");
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"linestyle") == 0) {
if (iarg+2 > narg) error->all("Illegal min_modify command");
if (strcmp(arg[iarg+1],"scan") == 0) linestyle = SCAN;
else if (strcmp(arg[iarg+1],"secant") == 0) linestyle = SECANT;
else error->all("Illegal min_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"dmin") == 0) {
if (iarg+2 > narg) error->all("Illegal min_modify command");
dmin = atof(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"dmax") == 0) {
if (iarg+2 > narg) error->all("Illegal min_modify command");
dmax = atof(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"lineiter") == 0) {
if (iarg+2 > narg) error->all("Illegal min_modify command");
lineiter = atoi(arg[iarg+1]);
iarg += 2;
} else error->all("Illegal min_modify command");
}
}
/* ----------------------------------------------------------------------
setup lists of computes for global and per-atom PE and pressure
------------------------------------------------------------------------- */
void Min::ev_setup()
{
delete [] elist_atom;
delete [] vlist_global;
delete [] vlist_atom;
elist_atom = NULL;
vlist_global = vlist_atom = NULL;
nelist_atom = 0;
nvlist_global = nvlist_atom = 0;
for (int i = 0; i < modify->ncompute; i++) {
if (modify->compute[i]->peatomflag) nelist_atom++;
if (modify->compute[i]->pressflag) nvlist_global++;
if (modify->compute[i]->pressatomflag) nvlist_atom++;
}
if (nelist_atom) elist_atom = new Compute*[nelist_atom];
if (nvlist_global) vlist_global = new Compute*[nvlist_global];
if (nvlist_atom) vlist_atom = new Compute*[nvlist_atom];
nelist_atom = 0;
nvlist_global = nvlist_atom = 0;
for (int i = 0; i < modify->ncompute; i++) {
if (modify->compute[i]->peatomflag)
elist_atom[nelist_atom++] = modify->compute[i];
if (modify->compute[i]->pressflag)
vlist_global[nvlist_global++] = modify->compute[i];
if (modify->compute[i]->pressatomflag)
vlist_atom[nvlist_atom++] = modify->compute[i];
}
}
/* ----------------------------------------------------------------------
set eflag,vflag for current iteration with ntimestep
always set eflag_global = 1, since need energy every iteration
eflag = 0 = no energy computation
eflag = 1 = global energy only
eflag = 2 = per-atom energy only
eflag = 3 = both global and per-atom energy
vflag = 0 = no virial computation (pressure)
vflag = 1 = global virial with pair portion via sum of pairwise interactions
vflag = 2 = global virial with pair portion via F dot r including ghosts
vflag = 4 = per-atom virial only
vflag = 5 or 6 = both global and per-atom virial
------------------------------------------------------------------------- */
void Min::ev_set(int ntimestep)
{
int i;
int eflag_global = 1;
int eflag_atom = 0;
for (i = 0; i < nelist_atom; i++)
if (elist_atom[i]->matchstep(ntimestep)) break;
if (i < nelist_atom) eflag_atom = 2;
eflag = eflag_global + eflag_atom;
int vflag_global = 0;
for (i = 0; i < nvlist_global; i++)
if (vlist_global[i]->matchstep(ntimestep)) break;
if (i < nvlist_global) vflag_global = virial_style;
int vflag_atom = 0;
for (i = 0; i < nvlist_atom; i++)
if (vlist_atom[i]->matchstep(ntimestep)) break;
if (i < nvlist_atom) vflag_atom = 4;
vflag = vflag_global + vflag_atom;
}

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