forked from lijiext/lammps
136 lines
3.5 KiB
C++
136 lines
3.5 KiB
C++
/* -----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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www.cs.sandia.gov/~sjplimp/lammps.html
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Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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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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// Convert one or more LAMMPS binary dump files to ASCII text files
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//
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// this serial code must be compiled on a platform that can read the binary
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// dump files since binary formats are not compatible across all platforms
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//
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// Syntax: binary2txt file1 file2 ...
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// Creates: file1.txt file2.txt ...
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#include "stdio.h"
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#include "stdlib.h"
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#include "string.h"
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main(int narg, char **arg)
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{
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int i,j,k,m,n;
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int ntimestep,natoms,size_one,nchunk,triclinic;
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double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz;
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int maxbuf = 0;
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double *buf = NULL;
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if (narg == 1) {
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printf("Syntax: binary2txt file1 file2 ...\n");
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exit(1);
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}
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// loop over files
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for (int iarg = 1; iarg < narg; iarg++) {
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printf("%s:",arg[iarg]);
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fflush(stdout);
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FILE *fp = fopen(arg[iarg],"rb");
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if (!fp) {
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printf("ERROR: Could not open %s\n",arg[iarg]);
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exit(1);
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}
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n = strlen(arg[iarg]) + 1 + 4;
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char *filetxt = new char[n];
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strcpy(filetxt,arg[iarg]);
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strcat(filetxt,".txt");
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FILE *fptxt = fopen(filetxt,"w");
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delete [] filetxt;
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// loop over snapshots in file
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while (1) {
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fread(&ntimestep,sizeof(int),1,fp);
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// detect end-of-file
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if (feof(fp)) {
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fclose(fp);
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fclose(fptxt);
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break;
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}
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fread(&natoms,sizeof(int),1,fp);
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fread(&triclinic,sizeof(int),1,fp);
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fread(&xlo,sizeof(double),1,fp);
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fread(&xhi,sizeof(double),1,fp);
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fread(&ylo,sizeof(double),1,fp);
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fread(&yhi,sizeof(double),1,fp);
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fread(&zlo,sizeof(double),1,fp);
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fread(&zhi,sizeof(double),1,fp);
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if (triclinic) {
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fread(&xy,sizeof(double),1,fp);
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fread(&xz,sizeof(double),1,fp);
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fread(&yz,sizeof(double),1,fp);
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}
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fread(&size_one,sizeof(int),1,fp);
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fread(&nchunk,sizeof(int),1,fp);
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fprintf(fptxt,"ITEM: TIMESTEP\n");
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fprintf(fptxt,"%d\n",ntimestep);
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fprintf(fptxt,"ITEM: NUMBER OF ATOMS\n");
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fprintf(fptxt,"%d\n",natoms);
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if (!triclinic) {
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fprintf(fptxt,"ITEM: BOX BOUNDS\n");
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fprintf(fptxt,"%g %g\n",xlo,xhi);
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fprintf(fptxt,"%g %g\n",ylo,yhi);
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fprintf(fptxt,"%g %g\n",zlo,zhi);
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} else {
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fprintf(fptxt,"ITEM: BOX BOUNDS xy xz yz\n");
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fprintf(fptxt,"%g %g %g\n",xlo,xhi,xy);
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fprintf(fptxt,"%g %g %g\n",ylo,yhi,xz);
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fprintf(fptxt,"%g %g %g\n",zlo,zhi,yz);
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}
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fprintf(fptxt,"ITEM: ATOMS\n");
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// loop over processor chunks in file
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for (i = 0; i < nchunk; i++) {
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fread(&n,sizeof(int),1,fp);
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// extend buffer to fit chunk size
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if (n > maxbuf) {
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if (buf) delete [] buf;
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buf = new double[n];
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maxbuf = n;
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}
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// read chunk and write as size_one values per line
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fread(buf,sizeof(double),n,fp);
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n /= size_one;
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m = 0;
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for (j = 0; j < n; j++) {
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for (k = 0; k < size_one; k++) fprintf(fptxt,"%g ",buf[m++]);
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fprintf(fptxt,"\n");
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}
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}
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printf(" %d",ntimestep);
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fflush(stdout);
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}
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printf("\n");
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}
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if (buf) delete [] buf;
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}
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