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Add optional full flag to pair_zero

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This commit is contained in:
rohskopf
2022-10-03 11:53:41 -06:00
parent 2970a2140f
commit ba27ecf610
2 changed files with 30 additions and 2 deletions
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30
src/pair_zero.cpp
View File

@ -21,6 +21,8 @@
#include "comm.h"
#include "error.h"
#include "memory.h"
#include "neigh_list.h"
#include "neighbor.h"
#include <cstring>
@ -34,6 +36,7 @@ PairZero::PairZero(LAMMPS *lmp) : Pair(lmp)
writedata = 1;
single_enable = 1;
respa_enable = 1;
fullneighflag = 0;
}
/* ---------------------------------------------------------------------- */
@ -85,12 +88,23 @@ void PairZero::allocate()
void PairZero::settings(int narg, char **arg)
{
if ((narg != 1) && (narg != 2)) error->all(FLERR, "Illegal pair_style command");
if ((narg != 1) && (narg != 2) && (narg != 3)) error->all(FLERR, "Illegal pair_style command");
cut_global = utils::numeric(FLERR, arg[0], false, lmp);
if (narg == 2) {
if (narg == 2){
if (strcmp("nocoeff", arg[1]) == 0)
coeffflag = 0;
else if(strcmp("full", arg[1]) == 0)
fullneighflag = 1;
else
error->all(FLERR, "Illegal pair_style command");
}
else if (narg == 3) {
if (strcmp("nocoeff", arg[1]) == 0 || strcmp("nocoeff", arg[2]) == 0)
coeffflag = 0;
else if(strcmp("full", arg[1]) == 0 || strcmp("full", arg[2]) == 0)
fullneighflag = 1;
else
error->all(FLERR, "Illegal pair_style command");
}
@ -134,6 +148,18 @@ void PairZero::coeff(int narg, char **arg)
if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
}
/* ----------------------------------------------------------------------
init specific to this pair style
------------------------------------------------------------------------- */
void PairZero::init_style()
{
if (fullneighflag == 0)
neighbor->add_request(this, NeighConst::REQ_DEFAULT);
else
neighbor->add_request(this, NeighConst::REQ_FULL);
}
/* ----------------------------------------------------------------------
init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */

2
src/pair_zero.h
View File

@ -42,6 +42,7 @@ class PairZero : public Pair {
void compute_outer(int, int) override;
void settings(int, char **) override;
void coeff(int, char **) override;
void init_style() override;
double init_one(int, int) override;
void write_restart(FILE *) override;
void read_restart(FILE *) override;
@ -55,6 +56,7 @@ class PairZero : public Pair {
double cut_global;
double **cut;
int coeffflag;
int fullneighflag; // 0 for half list, 1 for full list
virtual void allocate();
};