DumpState.c

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/*
 * This file is part of Lamina.
 *
 * Lamina is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * Lamina is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with Lamina. If not, see <https://www.gnu.org/licenses/>.
 
 Copyright (C) 2025 Harish Charan, University of Durham, UK
 
 */
 
 
#include <stdio.h>
#include "global.h"
 
void DumpState() {
 char DUMP[256];
 FILE *fpDUMP;
 sprintf(DUMP, "%s.STATE", prefix);
 fpDUMP = fopen(DUMP, "w");
 if(fpDUMP == NULL) {
  fprintf(stderr, "Error opening file %s for writing\n", DUMP);
  return;
 }
 
  fprintf(fpDUMP, "ITEM: TIMESTEP\n");
  fprintf(fpDUMP, "%lf\n",timeNow);
  fprintf(fpDUMP, "ITEM: NUMBER OF ATOMS\n");
  fprintf(fpDUMP, "%d\n",nAtom);
  fprintf(fpDUMP, "ITEM: BOX BOUNDS pp pp pp\n");
  fprintf(fpDUMP, "%lf %lf xlo xhi\n", -regionH[1], regionH[1]);
  fprintf(fpDUMP, "%lf %lf ylo yhi\n", -regionH[2], regionH[2]);
  fprintf(fpDUMP, "%lf %lf zlo zhi\n",  -0.1, 0.1);
  fprintf(fpDUMP, "ITEM: ATOMS id mol type radius x y vx vy fx fy\n");
  int n;
  for (n = 1; n <= nAtom; n++) {
   fprintf(fpDUMP, "%d\t %d\t %d\t %0.2lf\t %0.16lf\t %0.16lf\t %0.16lf\t %0.16lf\t %0.16lf\t %0.16lf\n", 
   atomID[n], molID[n], atomType[n], atomRadius[n], rx[n], ry[n], vx[n], vy[n], ax[n], ay[n]);
  }
  fclose(fpDUMP);
}