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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5922 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-04-11 19:37:10 +00:00
parent 05f10e15a2
commit d4b0e14541
3 changed files with 33 additions and 4 deletions
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1
src/dump.h
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@ -58,6 +58,7 @@ class Dump : protected Pointers {
int sortcolm1; // sortcol - 1 int sortcolm1; // sortcol - 1
int sortorder; // ASCEND or DESCEND int sortorder; // ASCEND or DESCEND
char boundstr[9]; // encoding of boundary flags
char *format_default; // default format string char *format_default; // default format string
char *format_user; // format string set by user char *format_user; // format string set by user
char *format; // format string for the file write char *format; // format string for the file write

18
src/dump_atom.cpp
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@ -57,6 +57,20 @@ void DumpAtom::init_style()
strcat(format,"\n"); strcat(format,"\n");
} }
// setup boundary string
int m = 0;
for (int idim = 0; idim < 3; idim++) {
for (int iside = 0; iside < 2; iside++) {
if (domain->boundary[idim][iside] == 0) boundstr[m++] = 'p';
else if (domain->boundary[idim][iside] == 1) boundstr[m++] = 'f';
else if (domain->boundary[idim][iside] == 2) boundstr[m++] = 's';
else if (domain->boundary[idim][iside] == 3) boundstr[m++] = 'm';
}
boundstr[m++] = ' ';
}
boundstr[8] = '\0';
// setup column string // setup column string
if (scale_flag == 0 && image_flag == 0) if (scale_flag == 0 && image_flag == 0)
@ -209,7 +223,7 @@ void DumpAtom::header_item(bigint ndump)
fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep); fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
fprintf(fp,"ITEM: NUMBER OF ATOMS\n"); fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
fprintf(fp,BIGINT_FORMAT "\n",ndump); fprintf(fp,BIGINT_FORMAT "\n",ndump);
fprintf(fp,"ITEM: BOX BOUNDS\n"); fprintf(fp,"ITEM: BOX BOUNDS %s\n",boundstr);
fprintf(fp,"%g %g\n",boxxlo,boxxhi); fprintf(fp,"%g %g\n",boxxlo,boxxhi);
fprintf(fp,"%g %g\n",boxylo,boxyhi); fprintf(fp,"%g %g\n",boxylo,boxyhi);
fprintf(fp,"%g %g\n",boxzlo,boxzhi); fprintf(fp,"%g %g\n",boxzlo,boxzhi);
@ -224,7 +238,7 @@ void DumpAtom::header_item_triclinic(bigint ndump)
fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep); fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
fprintf(fp,"ITEM: NUMBER OF ATOMS\n"); fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
fprintf(fp,BIGINT_FORMAT "\n",ndump); fprintf(fp,BIGINT_FORMAT "\n",ndump);
fprintf(fp,"ITEM: BOX BOUNDS xy xz yz\n"); fprintf(fp,"ITEM: BOX BOUNDS %s xy xz yz\n",boundstr);
fprintf(fp,"%g %g %g\n",boxxlo,boxxhi,boxxy); fprintf(fp,"%g %g %g\n",boxxlo,boxxhi,boxxy);
fprintf(fp,"%g %g %g\n",boxylo,boxyhi,boxxz); fprintf(fp,"%g %g %g\n",boxylo,boxyhi,boxxz);
fprintf(fp,"%g %g %g\n",boxzlo,boxzhi,boxyz); fprintf(fp,"%g %g %g\n",boxzlo,boxzhi,boxyz);

18
src/dump_custom.cpp
View File

@ -182,6 +182,20 @@ void DumpCustom::init_style()
vformat[i] = strcat(vformat[i]," "); vformat[i] = strcat(vformat[i]," ");
} }
// setup boundary string
int m = 0;
for (int idim = 0; idim < 3; idim++) {
for (int iside = 0; iside < 2; iside++) {
if (domain->boundary[idim][iside] == 0) boundstr[m++] = 'p';
else if (domain->boundary[idim][iside] == 1) boundstr[m++] = 'f';
else if (domain->boundary[idim][iside] == 2) boundstr[m++] = 's';
else if (domain->boundary[idim][iside] == 3) boundstr[m++] = 'm';
}
boundstr[m++] = ' ';
}
boundstr[8] = '\0';
// setup function ptrs // setup function ptrs
if (binary && domain->triclinic == 0) if (binary && domain->triclinic == 0)
@ -293,7 +307,7 @@ void DumpCustom::header_item(bigint ndump)
fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep); fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
fprintf(fp,"ITEM: NUMBER OF ATOMS\n"); fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
fprintf(fp,BIGINT_FORMAT "\n",ndump); fprintf(fp,BIGINT_FORMAT "\n",ndump);
fprintf(fp,"ITEM: BOX BOUNDS\n"); fprintf(fp,"ITEM: BOX BOUNDS %s\n",boundstr);
fprintf(fp,"%g %g\n",boxxlo,boxxhi); fprintf(fp,"%g %g\n",boxxlo,boxxhi);
fprintf(fp,"%g %g\n",boxylo,boxyhi); fprintf(fp,"%g %g\n",boxylo,boxyhi);
fprintf(fp,"%g %g\n",boxzlo,boxzhi); fprintf(fp,"%g %g\n",boxzlo,boxzhi);
@ -308,7 +322,7 @@ void DumpCustom::header_item_triclinic(bigint ndump)
fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep); fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
fprintf(fp,"ITEM: NUMBER OF ATOMS\n"); fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
fprintf(fp,BIGINT_FORMAT "\n",ndump); fprintf(fp,BIGINT_FORMAT "\n",ndump);
fprintf(fp,"ITEM: BOX BOUNDS xy xz yz\n"); fprintf(fp,"ITEM: BOX BOUNDS %s xy xz yz\n",boundstr);
fprintf(fp,"%g %g %g\n",boxxlo,boxxhi,boxxy); fprintf(fp,"%g %g %g\n",boxxlo,boxxhi,boxxy);
fprintf(fp,"%g %g %g\n",boxylo,boxyhi,boxxz); fprintf(fp,"%g %g %g\n",boxylo,boxyhi,boxxz);
fprintf(fp,"%g %g %g\n",boxzlo,boxzhi,boxyz); fprintf(fp,"%g %g %g\n",boxzlo,boxzhi,boxyz);