diff --git a/tools/binary2txt.cpp b/tools/binary2txt.cpp index e0778fbf3c..119e9e3574 100644 --- a/tools/binary2txt.cpp +++ b/tools/binary2txt.cpp @@ -99,9 +99,9 @@ int main(int narg, char **arg) // detect end-of-file if (feof(fp)) { - fclose(fp); - fclose(fptxt); - break; + fclose(fp); + fclose(fptxt); + break; } fread(&natoms,sizeof(bigint),1,fp); @@ -114,13 +114,13 @@ int main(int narg, char **arg) fread(&zlo,sizeof(double),1,fp); fread(&zhi,sizeof(double),1,fp); if (triclinic) { - fread(&xy,sizeof(double),1,fp); - fread(&xz,sizeof(double),1,fp); - fread(&yz,sizeof(double),1,fp); + fread(&xy,sizeof(double),1,fp); + fread(&xz,sizeof(double),1,fp); + fread(&yz,sizeof(double),1,fp); } fread(&size_one,sizeof(int),1,fp); fread(&nchunk,sizeof(int),1,fp); - + fprintf(fptxt,"ITEM: TIMESTEP\n"); fprintf(fptxt,BIGINT_FORMAT "\n",ntimestep); fprintf(fptxt,"ITEM: NUMBER OF ATOMS\n"); @@ -128,26 +128,26 @@ int main(int narg, char **arg) m = 0; for (int idim = 0; idim < 3; idim++) { - for (int iside = 0; iside < 2; iside++) { - if (boundary[idim][iside] == 0) boundstr[m++] = 'p'; - else if (boundary[idim][iside] == 1) boundstr[m++] = 'f'; - else if (boundary[idim][iside] == 2) boundstr[m++] = 's'; - else if (boundary[idim][iside] == 3) boundstr[m++] = 'm'; - } - boundstr[m++] = ' '; + for (int iside = 0; iside < 2; iside++) { + if (boundary[idim][iside] == 0) boundstr[m++] = 'p'; + else if (boundary[idim][iside] == 1) boundstr[m++] = 'f'; + else if (boundary[idim][iside] == 2) boundstr[m++] = 's'; + else if (boundary[idim][iside] == 3) boundstr[m++] = 'm'; + } + boundstr[m++] = ' '; } boundstr[8] = '\0'; - + if (!triclinic) { - fprintf(fptxt,"ITEM: BOX BOUNDS %s\n",boundstr); - fprintf(fptxt,"%g %g\n",xlo,xhi); - fprintf(fptxt,"%g %g\n",ylo,yhi); - fprintf(fptxt,"%g %g\n",zlo,zhi); + fprintf(fptxt,"ITEM: BOX BOUNDS %s\n",boundstr); + fprintf(fptxt,"%g %g\n",xlo,xhi); + fprintf(fptxt,"%g %g\n",ylo,yhi); + fprintf(fptxt,"%g %g\n",zlo,zhi); } else { - fprintf(fptxt,"ITEM: BOX BOUNDS %s xy xz yz\n",boundstr); - fprintf(fptxt,"%g %g %g\n",xlo,xhi,xy); - fprintf(fptxt,"%g %g %g\n",ylo,yhi,xz); - fprintf(fptxt,"%g %g %g\n",zlo,zhi,yz); + fprintf(fptxt,"ITEM: BOX BOUNDS %s xy xz yz\n",boundstr); + fprintf(fptxt,"%g %g %g\n",xlo,xhi,xy); + fprintf(fptxt,"%g %g %g\n",ylo,yhi,xz); + fprintf(fptxt,"%g %g %g\n",zlo,zhi,yz); } fprintf(fptxt,"ITEM: ATOMS\n"); @@ -156,25 +156,25 @@ int main(int narg, char **arg) // loop over processor chunks in file for (i = 0; i < nchunk; i++) { - fread(&n,sizeof(int),1,fp); + fread(&n,sizeof(int),1,fp); - // extend buffer to fit chunk size - - if (n > maxbuf) { - if (buf) delete [] buf; - buf = new double[n]; - maxbuf = n; - } + // extend buffer to fit chunk size - // read chunk and write as size_one values per line + if (n > maxbuf) { + if (buf) delete [] buf; + buf = new double[n]; + maxbuf = n; + } - fread(buf,sizeof(double),n,fp); - n /= size_one; - m = 0; - for (j = 0; j < n; j++) { - for (k = 0; k < size_one; k++) fprintf(fptxt,"%g ",buf[m++]); - fprintf(fptxt,"\n"); - } + // read chunk and write as size_one values per line + + fread(buf,sizeof(double),n,fp); + n /= size_one; + m = 0; + for (j = 0; j < n; j++) { + for (k = 0; k < size_one; k++) fprintf(fptxt,"%g ",buf[m++]); + fprintf(fptxt,"\n"); + } } printf(" " BIGINT_FORMAT,ntimestep);