DumpBonds.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 DumpBonds(){
  int n;
  //Trajectory file in LAMMPS dump format for OVITO visualization
  fprintf(fpbond, "ITEM: TIMESTEP\n");
  fprintf(fpbond, "%lf\n",timeNow);
  fprintf(fpbond, "ITEM: NUMBER OF ENTRIES\n");
  fprintf(fpbond, "%d\n",nBond);
  fprintf(fpbond, "ITEM: BOX BOUNDS pp ff pp\n");
  fprintf(fpbond, "%lf %lf xlo xhi\n", -regionH[1], regionH[1]);
  fprintf(fpbond, "%lf %lf ylo yhi\n", -regionH[2], regionH[2]);
  fprintf(fpbond, "%lf %lf zlo zhi\n", -0.1, 0.1);
  fprintf(fpbond, "ITEM: ENTRIES BondID, BondType, atom1 atom2 BondLength BondLengthEqul nodeDragx1 nodeDragy1\n");
 
  for(n=1; n<=nBond; n++)
   fprintf(fpbond, "%d %d %d %d %0.16lf %0.16lf %0.16lf %0.16lf\n", BondID[n], BondType[n], atom1[n], atom2[n], 
   BondLength[n], ro[n], nodeDragx[atom1[n]], nodeDragy[atom1[n]]);
  }