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sjplimp 2014-01-06 16:23:24 +00:00
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36
doc/dump_modify.html
View File

@ -253,15 +253,35 @@ the output in that file is current (no buffering by the OS), even if
LAMMPS halts before the simulation completes. Flushes cannot be
performed with dump style <I>xtc</I>.
</P>
<HR>
<P>The text-based dump styles have a default C-style format string which
simply specifies %d for integers and %g for real values. The <I>format</I>
keyword can be used to override the default with a new C-style format
string. Do not include a trailing "\n" newline character in the
format string. This option has no effect on the <I>dcd</I> and <I>xtc</I> dump
styles since they write binary files. Note that for the <I>cfg</I> style,
the first two fields (atom id and type) are not actually written into
the CFG file, though you must include formats for them in the format
string.
simply specifies %d for integers and %g for floating-point values.
The <I>format</I> keyword can be used to override the default with a new
C-style format string. Do not include a trailing "\n" newline
character in the format string. This option has no effect on the
<I>dcd</I> and <I>xtc</I> dump styles since they write binary files. Note that
for the <I>cfg</I> style, the first two fields (atom id and type) are not
actually written into the CFG file, though you must include formats
for them in the format string.
</P>
<P>IMPORTANT NOTE: Any value written to a text-based dump file that is a
per-atom quantity calculated by a <A HREF = "compute.html">compute</A> or
<A HREF = "fix.html">fix</A> is stored internally as a floating-point value. If the
value is actually an integer and you wish it to appear in the text
dump file as a (large) integer, then you need to use an appropriate
format. For example, these commands:
</P>
<PRE>compute 1 all property/local batom1 batom2
dump 1 all local 100 tmp.bonds index c_1<B>1</B> c_1<B>2</B>
dump_modify 1 format "%d %0.0f %0.0f"
</PRE>
<P>will output the two atom IDs for atoms in each bond as integers. If
the dump_modify command were omitted, they would appear as
floating-point values, assuming they were large integers (more than 6
digits). The "index" keyword should use the "%d" format since it is
not generated by a compute or fix, and is stored internally as an
integer.
</P>
<HR>

36
doc/dump_modify.txt
View File

@ -241,15 +241,35 @@ the output in that file is current (no buffering by the OS), even if
LAMMPS halts before the simulation completes. Flushes cannot be
performed with dump style {xtc}.
:line
The text-based dump styles have a default C-style format string which
simply specifies %d for integers and %g for real values. The {format}
keyword can be used to override the default with a new C-style format
string. Do not include a trailing "\n" newline character in the
format string. This option has no effect on the {dcd} and {xtc} dump
styles since they write binary files. Note that for the {cfg} style,
the first two fields (atom id and type) are not actually written into
the CFG file, though you must include formats for them in the format
string.
simply specifies %d for integers and %g for floating-point values.
The {format} keyword can be used to override the default with a new
C-style format string. Do not include a trailing "\n" newline
character in the format string. This option has no effect on the
{dcd} and {xtc} dump styles since they write binary files. Note that
for the {cfg} style, the first two fields (atom id and type) are not
actually written into the CFG file, though you must include formats
for them in the format string.
IMPORTANT NOTE: Any value written to a text-based dump file that is a
per-atom quantity calculated by a "compute"_compute.html or
"fix"_fix.html is stored internally as a floating-point value. If the
value is actually an integer and you wish it to appear in the text
dump file as a (large) integer, then you need to use an appropriate
format. For example, these commands:
compute 1 all property/local batom1 batom2
dump 1 all local 100 tmp.bonds index c_1[1] c_1[2]
dump_modify 1 format "%d %0.0f %0.0f" :pre
will output the two atom IDs for atoms in each bond as integers. If
the dump_modify command were omitted, they would appear as
floating-point values, assuming they were large integers (more than 6
digits). The "index" keyword should use the "%d" format since it is
not generated by a compute or fix, and is stored internally as an
integer.
:line