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pair_hybrid_overlay.cpp
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Thu, Nov 14, 19:19

pair_hybrid_overlay.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 <ctype.h>
#include "pair_hybrid_overlay.h"
#include "atom.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairHybridOverlay::PairHybridOverlay(LAMMPS *lmp) : PairHybrid(lmp) {}
/* ----------------------------------------------------------------------
set coeffs for one or more type pairs
------------------------------------------------------------------------- */
void PairHybridOverlay::coeff(int narg, char **arg)
{
if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate();
int ilo,ihi,jlo,jhi;
force->bounds(arg[0],atom->ntypes,ilo,ihi);
force->bounds(arg[1],atom->ntypes,jlo,jhi);
// 3rd arg = pair sub-style name
// 4th arg = pair sub-style index if name used multiple times
// allow for "none" as valid sub-style name
int multflag;
int m;
for (m = 0; m < nstyles; m++) {
multflag = 0;
if (strcmp(arg[2],keywords[m]) == 0) {
if (multiple[m]) {
multflag = 1;
if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients");
if (!isdigit(arg[3][0]))
error->all(FLERR,"Incorrect args for pair coefficients");
int index = force->inumeric(FLERR,arg[3]);
if (index == multiple[m]) break;
else continue;
} else break;
}
}
int none = 0;
if (m == nstyles) {
if (strcmp(arg[2],"none") == 0) none = 1;
else error->all(FLERR,"Pair coeff for hybrid has invalid style");
}
// move 1st/2nd args to 2nd/3rd args
// if multflag: move 1st/2nd args to 3rd/4th args
// just copy ptrs, since arg[] points into original input line
arg[2+multflag] = arg[1];
arg[1+multflag] = arg[0];
// invoke sub-style coeff() starting with 1st remaining arg
if (!none) styles[m]->coeff(narg-1-multflag,&arg[1+multflag]);
// set setflag and which type pairs map to which sub-style
// if sub-style is none: set hybrid subflag, wipe out map
// else: set hybrid setflag & map only if substyle setflag is set
// if sub-style is new for type pair, add as multiple mapping
// if sub-style exists for type pair, don't add, just update coeffs
int count = 0;
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo,i); j <= jhi; j++) {
if (none) {
setflag[i][j] = 1;
nmap[i][j] = 0;
count++;
} else if (styles[m]->setflag[i][j]) {
int k;
for (k = 0; k < nmap[i][j]; k++)
if (map[i][j][k] == m) break;
if (k == nmap[i][j]) map[i][j][nmap[i][j]++] = m;
setflag[i][j] = 1;
count++;
}
}
}
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
}
/* ----------------------------------------------------------------------
combine sub-style neigh list requests and create new ones if needed
------------------------------------------------------------------------- */
void PairHybridOverlay::modify_requests()
{
int i,j;
NeighRequest *irq,*jrq;
// loop over pair requests only
// if a previous list is same kind with same skip attributes
// then make this one a copy list of that one
// works whether both lists are no-skip or yes-skip
// will not point a list at a copy list, but at copy list's parent
for (i = 0; i < neighbor->nrequest; i++) {
if (!neighbor->requests[i]->pair) continue;
irq = neighbor->requests[i];
for (j = 0; j < i; j++) {
if (!neighbor->requests[j]->pair) continue;
jrq = neighbor->requests[j];
if (irq->same_kind(jrq) && irq->same_skip(jrq)) {
irq->copy = 1;
irq->otherlist = j;
break;
}
}
}
// perform same operations on skip lists as pair style = hybrid
PairHybrid::modify_requests();
}

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