191 lines
6.7 KiB
C
191 lines
6.7 KiB
C
/*
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* Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg.
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* All rights reserved. This file is part of MD-Bench.
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* Use of this source code is governed by a LGPL-3.0
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* license that can be found in the LICENSE file.
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*/
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#include <stdio.h>
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#include <stdlib.h>
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#include <atom.h>
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#include <vtk.h>
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void write_data_to_vtk_file(const char *filename, Atom* atom, int timestep) {
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write_local_atoms_to_vtk_file(filename, atom, timestep);
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write_ghost_atoms_to_vtk_file(filename, atom, timestep);
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write_local_cluster_edges_to_vtk_file(filename, atom, timestep);
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write_ghost_cluster_edges_to_vtk_file(filename, atom, timestep);
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}
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int write_local_atoms_to_vtk_file(const char* filename, Atom* atom, int timestep) {
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char timestep_filename[128];
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snprintf(timestep_filename, sizeof timestep_filename, "%s_local_%d.vtk", filename, timestep);
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FILE* fp = fopen(timestep_filename, "wb");
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if(fp == NULL) {
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fprintf(stderr, "Could not open VTK file for writing!\n");
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return -1;
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}
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fprintf(fp, "# vtk DataFile Version 2.0\n");
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fprintf(fp, "Particle data\n");
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fprintf(fp, "ASCII\n");
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fprintf(fp, "DATASET UNSTRUCTURED_GRID\n");
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fprintf(fp, "POINTS %d double\n", atom->Nlocal);
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for(int ci = 0; ci < atom->Nclusters_local; ++ci) {
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int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
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MD_FLOAT *ci_x = &atom->cl_x[ci_vec_base];
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for(int cii = 0; cii < atom->iclusters[ci].natoms; ++cii) {
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fprintf(fp, "%.4f %.4f %.4f\n", ci_x[CL_X_OFFSET + cii], ci_x[CL_Y_OFFSET + cii], ci_x[CL_Z_OFFSET + cii]);
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}
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}
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fprintf(fp, "\n\n");
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fprintf(fp, "CELLS %d %d\n", atom->Nlocal, atom->Nlocal * 2);
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for(int i = 0; i < atom->Nlocal; ++i) {
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fprintf(fp, "1 %d\n", i);
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}
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fprintf(fp, "\n\n");
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fprintf(fp, "CELL_TYPES %d\n", atom->Nlocal);
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for(int i = 0; i < atom->Nlocal; ++i) {
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fprintf(fp, "1\n");
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}
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fprintf(fp, "\n\n");
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fprintf(fp, "POINT_DATA %d\n", atom->Nlocal);
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fprintf(fp, "SCALARS mass double\n");
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fprintf(fp, "LOOKUP_TABLE default\n");
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for(int i = 0; i < atom->Nlocal; i++) {
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fprintf(fp, "1.0\n");
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}
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fprintf(fp, "\n\n");
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fclose(fp);
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return 0;
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}
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int write_ghost_atoms_to_vtk_file(const char* filename, Atom* atom, int timestep) {
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char timestep_filename[128];
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snprintf(timestep_filename, sizeof timestep_filename, "%s_ghost_%d.vtk", filename, timestep);
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FILE* fp = fopen(timestep_filename, "wb");
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if(fp == NULL) {
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fprintf(stderr, "Could not open VTK file for writing!\n");
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return -1;
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}
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fprintf(fp, "# vtk DataFile Version 2.0\n");
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fprintf(fp, "Particle data\n");
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fprintf(fp, "ASCII\n");
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fprintf(fp, "DATASET UNSTRUCTURED_GRID\n");
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fprintf(fp, "POINTS %d double\n", atom->Nghost);
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for(int ci = atom->Nclusters_local; ci < atom->Nclusters_local + atom->Nclusters_ghost; ++ci) {
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int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
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MD_FLOAT *ci_x = &atom->cl_x[ci_vec_base];
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for(int cii = 0; cii < atom->iclusters[ci].natoms; ++cii) {
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fprintf(fp, "%.4f %.4f %.4f\n", ci_x[CL_X_OFFSET + cii], ci_x[CL_Y_OFFSET + cii], ci_x[CL_Z_OFFSET + cii]);
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}
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}
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fprintf(fp, "\n\n");
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fprintf(fp, "CELLS %d %d\n", atom->Nghost, atom->Nghost * 2);
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for(int i = 0; i < atom->Nghost; ++i) {
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fprintf(fp, "1 %d\n", i);
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}
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fprintf(fp, "\n\n");
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fprintf(fp, "CELL_TYPES %d\n", atom->Nghost);
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for(int i = 0; i < atom->Nghost; ++i) {
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fprintf(fp, "1\n");
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}
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fprintf(fp, "\n\n");
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fprintf(fp, "POINT_DATA %d\n", atom->Nghost);
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fprintf(fp, "SCALARS mass double\n");
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fprintf(fp, "LOOKUP_TABLE default\n");
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for(int i = 0; i < atom->Nghost; i++) {
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fprintf(fp, "1.0\n");
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}
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fprintf(fp, "\n\n");
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fclose(fp);
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return 0;
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}
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int write_local_cluster_edges_to_vtk_file(const char* filename, Atom* atom, int timestep) {
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char timestep_filename[128];
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snprintf(timestep_filename, sizeof timestep_filename, "%s_local_edges_%d.vtk", filename, timestep);
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FILE* fp = fopen(timestep_filename, "wb");
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int N = atom->Nclusters_local;
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int tot_lines = 0;
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int i = 0;
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if(fp == NULL) {
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fprintf(stderr, "Could not open VTK file for writing!\n");
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return -1;
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}
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fprintf(fp, "# vtk DataFile Version 2.0\n");
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fprintf(fp, "Particle data\n");
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fprintf(fp, "ASCII\n");
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fprintf(fp, "DATASET POLYDATA\n");
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fprintf(fp, "POINTS %d double\n", atom->Nlocal);
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for(int ci = 0; ci < N; ++ci) {
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int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
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MD_FLOAT *ci_x = &atom->cl_x[ci_vec_base];
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for(int cii = 0; cii < atom->iclusters[ci].natoms; ++cii) {
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fprintf(fp, "%.4f %.4f %.4f\n", ci_x[CL_X_OFFSET + cii], ci_x[CL_Y_OFFSET + cii], ci_x[CL_Z_OFFSET + cii]);
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}
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tot_lines += atom->iclusters[ci].natoms;
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}
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fprintf(fp, "\n\n");
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fprintf(fp, "LINES %d %d\n", N, N + tot_lines);
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for(int ci = 0; ci < N; ++ci) {
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fprintf(fp, "%d ", atom->iclusters[ci].natoms);
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for(int cii = 0; cii < atom->iclusters[ci].natoms; ++cii) {
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fprintf(fp, "%d ", i++);
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}
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fprintf(fp, "\n");
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}
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fprintf(fp, "\n\n");
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fclose(fp);
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return 0;
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}
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int write_ghost_cluster_edges_to_vtk_file(const char* filename, Atom* atom, int timestep) {
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char timestep_filename[128];
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snprintf(timestep_filename, sizeof timestep_filename, "%s_ghost_edges_%d.vtk", filename, timestep);
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FILE* fp = fopen(timestep_filename, "wb");
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int N = atom->Nclusters_local + atom->Nclusters_ghost;
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int tot_lines = 0;
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int i = 0;
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if(fp == NULL) {
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fprintf(stderr, "Could not open VTK file for writing!\n");
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return -1;
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}
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fprintf(fp, "# vtk DataFile Version 2.0\n");
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fprintf(fp, "Particle data\n");
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fprintf(fp, "ASCII\n");
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fprintf(fp, "DATASET POLYDATA\n");
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fprintf(fp, "POINTS %d double\n", atom->Nghost);
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for(int ci = atom->Nclusters_local; ci < N; ++ci) {
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int ci_vec_base = CI_VECTOR_BASE_INDEX(ci);
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MD_FLOAT *ci_x = &atom->cl_x[ci_vec_base];
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for(int cii = 0; cii < atom->iclusters[ci].natoms; ++cii) {
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fprintf(fp, "%.4f %.4f %.4f\n", ci_x[CL_X_OFFSET + cii], ci_x[CL_Y_OFFSET + cii], ci_x[CL_Z_OFFSET + cii]);
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}
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tot_lines += atom->iclusters[ci].natoms;
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}
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fprintf(fp, "\n\n");
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fprintf(fp, "LINES %d %d\n", atom->Nclusters_ghost, atom->Nclusters_ghost + tot_lines);
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for(int ci = atom->Nclusters_local; ci < N; ++ci) {
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fprintf(fp, "%d ", atom->iclusters[ci].natoms);
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for(int cii = 0; cii < atom->iclusters[ci].natoms; ++cii) {
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fprintf(fp, "%d ", i++);
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}
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fprintf(fp, "\n");
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}
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fprintf(fp, "\n\n");
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fclose(fp);
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return 0;
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}
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