119 lines
2.9 KiB
C++
119 lines
2.9 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "string.h"
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#include "dump_xyz.h"
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#include "atom.h"
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#include "group.h"
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#include "error.h"
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#include "memory.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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DumpXYZ::DumpXYZ(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
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{
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if (narg != 5) error->all(FLERR,"Illegal dump xyz command");
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if (binary || multiproc) error->all(FLERR,"Invalid dump xyz filename");
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size_one = 5;
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sort_flag = 1;
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sortcol = 0;
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char *str = (char *) "%d %g %g %g";
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int n = strlen(str) + 1;
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format_default = new char[n];
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strcpy(format_default,str);
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}
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/* ---------------------------------------------------------------------- */
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void DumpXYZ::init_style()
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{
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delete [] format;
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char *str;
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if (format_user) str = format_user;
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else str = format_default;
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int n = strlen(str) + 2;
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format = new char[n];
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strcpy(format,str);
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strcat(format,"\n");
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// open single file, one time only
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if (multifile == 0) openfile();
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}
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/* ---------------------------------------------------------------------- */
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void DumpXYZ::write_header(bigint n)
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{
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if (me == 0) {
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fprintf(fp,BIGINT_FORMAT "\n",n);
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fprintf(fp,"Atoms\n");
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}
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}
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/* ---------------------------------------------------------------------- */
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int DumpXYZ::count()
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{
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if (igroup == 0) return atom->nlocal;
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int m = 0;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) m++;
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return m;
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}
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/* ---------------------------------------------------------------------- */
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void DumpXYZ::pack(int *ids)
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{
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int m,n;
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int *tag = atom->tag;
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int *type = atom->type;
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int *mask = atom->mask;
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double **x = atom->x;
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int nlocal = atom->nlocal;
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m = n = 0;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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buf[m++] = tag[i];
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buf[m++] = type[i];
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buf[m++] = x[i][0];
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buf[m++] = x[i][1];
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buf[m++] = x[i][2];
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if (ids) ids[n++] = tag[i];
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}
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}
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/* ---------------------------------------------------------------------- */
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void DumpXYZ::write_data(int n, double *mybuf)
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{
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int m = 0;
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for (int i = 0; i < n; i++) {
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fprintf(fp,format,
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static_cast<int> (mybuf[m+1]),mybuf[m+2],mybuf[m+3],mybuf[m+4]);
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m += size_one;
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}
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}
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