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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5923 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-04-11 19:42:41 +00:00
parent d4b0e14541
commit a3a9b135d6
1 changed files with 21 additions and 2 deletions
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23
tools/binary2txt.cpp
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@ -33,6 +33,9 @@ main(int narg, char **arg)
bigint ntimestep,natoms;
int size_one,nchunk,triclinic;
double xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz;
int boundary[3][2];
char boundstr[9];
int maxbuf = 0;
double *buf = NULL;
@ -75,6 +78,7 @@ main(int narg, char **arg)
fread(&natoms,sizeof(bigint),1,fp);
fread(&triclinic,sizeof(int),1,fp);
fread(&boundary[0][0],6*sizeof(int),1,fp);
fread(&xlo,sizeof(double),1,fp);
fread(&xhi,sizeof(double),1,fp);
fread(&ylo,sizeof(double),1,fp);
@ -100,19 +104,34 @@ main(int narg, char **arg)
fprintf(fptxt,"ITEM: NUMBER OF ATOMS\n");
fprintf(fptxt,"%d\n",natoms);
}
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++] = ' ';
}
boundstr[8] = '\0';
if (!triclinic) {
fprintf(fptxt,"ITEM: BOX BOUNDS\n");
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 xy xz yz\n");
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");
// loop over processor chunks in file
for (i = 0; i < nchunk; i++) {