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more work on dump grid/vtk

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This commit is contained in:
Steve Plimpton
2022-11-14 15:31:11 -07:00
parent 4e36a81f2a
commit a2435ea200
5 changed files with 532 additions and 266 deletions
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76
src/dump_grid.cpp
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@ -317,33 +317,6 @@ void DumpGrid::write_header(bigint ndump)
/* ---------------------------------------------------------------------- */
void DumpGrid::format_magic_string_binary()
{
// use negative ntimestep as marker for new format
bigint fmtlen = strlen(MAGIC_STRING);
bigint marker = -fmtlen;
fwrite(&marker, sizeof(bigint), 1, fp);
fwrite(MAGIC_STRING, sizeof(char), fmtlen, fp);
}
/* ---------------------------------------------------------------------- */
void DumpGrid::format_endian_binary()
{
int endian = ENDIAN;
fwrite(&endian, sizeof(int), 1, fp);
}
/* ---------------------------------------------------------------------- */
void DumpGrid::format_revision_binary()
{
int revision = FORMAT_REVISION;
fwrite(&revision, sizeof(int), 1, fp);
}
/* ---------------------------------------------------------------------- */
void DumpGrid::header_unit_style_binary()
{
int len = 0;
@ -404,6 +377,9 @@ void DumpGrid::header_binary(bigint ndump)
fwrite(&boxyhi,sizeof(double),1,fp);
fwrite(&boxzlo,sizeof(double),1,fp);
fwrite(&boxzhi,sizeof(double),1,fp);
fwrite(&nxgrid,sizeof(int),1,fp);
fwrite(&nygrid,sizeof(int),1,fp);
fwrite(&nzgrid,sizeof(int),1,fp);
fwrite(&nfield,sizeof(int),1,fp);
header_unit_style_binary();
@ -433,6 +409,9 @@ void DumpGrid::header_binary_triclinic(bigint ndump)
fwrite(&boxxy,sizeof(double),1,fp);
fwrite(&boxxz,sizeof(double),1,fp);
fwrite(&boxyz,sizeof(double),1,fp);
fwrite(&nxgrid,sizeof(int),1,fp);
fwrite(&nygrid,sizeof(int),1,fp);
fwrite(&nzgrid,sizeof(int),1,fp);
fwrite(&nfield,sizeof(int),1,fp);
header_unit_style_binary();
@ -453,17 +432,14 @@ void DumpGrid::header_item(bigint ndump)
}
if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
"ITEM: NUMBER OF ATOMS\n{}\n",
update->ntimestep, ndump);
fmt::print(fp,"ITEM: TIMESTEP\n{}\n",update->ntimestep);
fmt::print(fp,"ITEM: BOX BOUNDS {}\n"
"{:>1.16e} {:>1.16e}\n"
"{:>1.16e} {:>1.16e}\n"
"{:>1.16e} {:>1.16e}\n",
boundstr,boxxlo,boxxhi,boxylo,boxyhi,boxzlo,boxzhi);
fmt::print(fp,"ITEM: ATOMS {}\n",columns);
fmt::print(fp,"ITEM: GRID SIZE nx ny nz\n{} {} {}\n",nxgrid,nygrid,nzgrid);
fmt::print(fp,"ITEM: GRID CELLS {}\n",columns);
}
/* ---------------------------------------------------------------------- */
@ -476,17 +452,41 @@ void DumpGrid::header_item_triclinic(bigint ndump)
}
if (time_flag) fmt::print(fp,"ITEM: TIME\n{:.16}\n",compute_time());
fmt::print(fp,"ITEM: TIMESTEP\n{}\n"
"ITEM: NUMBER OF ATOMS\n{}\n",
update->ntimestep, ndump);
fmt::print(fp,"ITEM: TIMESTEP\n{}\n",update->ntimestep);
fmt::print(fp,"ITEM: BOX BOUNDS xy xz yz {}\n"
"{:>1.16e} {:>1.16e} {:>1.16e}\n"
"{:>1.16e} {:>1.16e} {:>1.16e}\n"
"{:>1.16e} {:>1.16e} {:>1.16e}\n",
boundstr,boxxlo,boxxhi,boxxy,boxylo,boxyhi,boxxz,boxzlo,boxzhi,boxyz);
fmt::print(fp,"ITEM: GRID SIZE nx ny nz\n{} {} {}\n",nxgrid,nygrid,nzgrid);
fmt::print(fp,"ITEM: GRID CELLS {}\n",columns);
}
fmt::print(fp,"ITEM: ATOMS {}\n",columns);
/* ---------------------------------------------------------------------- */
void DumpGrid::format_magic_string_binary()
{
// use negative ntimestep as marker for new format
bigint fmtlen = strlen(MAGIC_STRING);
bigint marker = -fmtlen;
fwrite(&marker, sizeof(bigint), 1, fp);
fwrite(MAGIC_STRING, sizeof(char), fmtlen, fp);
}
/* ---------------------------------------------------------------------- */
void DumpGrid::format_endian_binary()
{
int endian = ENDIAN;
fwrite(&endian, sizeof(int), 1, fp);
}
/* ---------------------------------------------------------------------- */
void DumpGrid::format_revision_binary()
{
int revision = FORMAT_REVISION;
fwrite(&revision, sizeof(int), 1, fp);
}
/* ---------------------------------------------------------------------- */