more work on dump grid/vtk
This commit is contained in:
Steve Plimpton
169
src/dump_grid_vtk.cpp
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169
src/dump_grid_vtk.cpp
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// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS Development team: developers@lammps.org
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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 "dump_grid_vtk.h"
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#include "domain.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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enum{SCALAR,VECTOR};
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/* ---------------------------------------------------------------------- */
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DumpGridVTK::DumpGridVTK(LAMMPS *lmp, int narg, char **arg) :
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DumpGrid(lmp, narg, arg)
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{
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if (binary || multiproc) error->all(FLERR,"Invalid dump grid/vtk filename");
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if (nfield != 1 && nfield != 3)
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error->all(FLERR,"Dump grid/vtk requires one or three fields\n");
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buffer_allow = 0;
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buffer_flag = 0;
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sort_flag = 1;
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sortcol = 0;
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if (nfield == 1) mode = SCALAR;
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else mode = VECTOR;
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xcoord = ycoord = zcoord = nullptr;
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}
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/* ---------------------------------------------------------------------- */
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DumpGridVTK::~DumpGridVTK()
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{
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memory->destroy(xcoord);
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memory->destroy(ycoord);
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memory->destroy(zcoord);
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}
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/* ---------------------------------------------------------------------- */
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void DumpGridVTK::init_style()
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{
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DumpGrid::init_style();
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if (multifile == 0)
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error->all(FLERR,"Dump grid/vtk requires one snapshot per file");
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if (sort_flag == 0 || sortcol > 0)
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error->all(FLERR,"Dump grid/vtk requires sorting on IDs");
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if (domain->triclinic)
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error->all(FLERR,"Dump grid/vtk does not support trclinic simulation boxes - "
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"use dump grid instead");
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if (binary) error->all(FLERR,"Dump grid/vtk cannot write binary files\n");
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if (!xcoord) {
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memory->create(xcoord,nxgrid,"dumpgridVTK:xcoord");
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memory->create(ycoord,nygrid,"dumpgridVTK:ycoord");
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memory->create(zcoord,nzgrid,"dumpgridVTK:zcoord");
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}
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}
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/* ---------------------------------------------------------------------- */
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void DumpGridVTK::write_header(bigint ndump)
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{
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if (me) return;
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xyz_grid();
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fprintf(fp,"<?xml version=\"1.0\"\?>\n");
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fprintf(fp,"<VTKFile type=\"RectilinearGrid\"\n");
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fprintf(fp,"<RectilinearGrid WholeExtent=\"0 %d 0 %d 0 %d\" "
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"Origin=\"0 0 0\" Spacing=\"1 1 1\">\n",nxgrid,nygrid,nzgrid);
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fprintf(fp,"<Piece Extent=\"0 %d 0 %d 0 %d\">\n",nxgrid,nygrid,nzgrid);
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fprintf(fp,"<PointData>\n");
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fprintf(fp,"</PointData>\n");
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fprintf(fp,"<Coordinates>\n");
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// coords of center point of grid cells in each of xyz dimensions
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fprintf(fp,"<DataArray type=\"Float32\"\n");
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for (int i = 0; i < nxgrid; i++)
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fprintf(fp,"%g ",xcoord[i]);
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fprintf(fp,"\n");
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fprintf(fp,"</DataArray>\n");
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fprintf(fp,"<DataArray type=\"Float32\"\n");
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for (int i = 0; i < nygrid; i++)
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fprintf(fp,"%g ",ycoord[i]);
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fprintf(fp,"\n");
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fprintf(fp,"</DataArray>\n");
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fprintf(fp,"<DataArray type=\"Float32\"\n");
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for (int i = 0; i < nzgrid; i++)
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fprintf(fp,"%g ",zcoord[i]);
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fprintf(fp,"\n");
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fprintf(fp,"</DataArray>\n");
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fprintf(fp,"</Coordinates>\n");
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fprintf(fp,"<CellData>\n");
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if (mode == SCALAR)
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fprintf(fp,"<DataArray type=\"Float32\" Name=\"Scalar\"\n");
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else if (mode == VECTOR)
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fprintf(fp,"<DataArray type=\"Float32\" Name=\"Vector\" NumberOfComponents=\"3\"\n");
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}
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/* ---------------------------------------------------------------------- */
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void DumpGridVTK::write_footer()
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{
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if (me) return;
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fprintf(fp,"</DataArray>\n");
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fprintf(fp,"</CellData>\n");
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fprintf(fp,"</Piece>\n");
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fprintf(fp,"</RectilinearGrid>\n");
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fprintf(fp,"</VTKFile>\n");
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}
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/* ---------------------------------------------------------------------- */
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void DumpGridVTK::write_data(int n, double *mybuf)
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{
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int i,j;
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int m = 0;
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for (i = 0; i < n; i++) {
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for (j = 0; j < nfield; j++) {
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if (vtype[j] == Dump::INT) fprintf(fp,vformat[j],static_cast<int> (mybuf[m]));
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else if (vtype[j] == Dump::DOUBLE) fprintf(fp,vformat[j],mybuf[m]);
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else if (vtype[j] == Dump::BIGINT) fprintf(fp,vformat[j],static_cast<bigint> (mybuf[m]));
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m++;
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}
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fprintf(fp,"\n");
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}
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}
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/* ---------------------------------------------------------------------- */
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void DumpGridVTK::xyz_grid()
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{
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double *prd = domain->prd;
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double *boxlo = domain->boxlo;
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double dx = domain->prd[0] / nxgrid;
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double dy = domain->prd[1] / nygrid;
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double dz = domain->prd[2] / nzgrid;
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for (int ix = 0; ix < nxgrid; ix++)
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xcoord[ix] = boxlo[0] + (ix + 0.5) * dx;
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for (int iy = 0; iy < nygrid; iy++)
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ycoord[iy] = boxlo[1] + (iy + 0.5) * dy;
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for (int iz = 0; iz < nzgrid; iz++)
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zcoord[iz] = boxlo[2] + (iz + 0.5) * dz;
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}
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