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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12978 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-01-20 23:22:38 +00:00
parent 31731fd1ce
commit 1833a9abc4
10 changed files with 378 additions and 34 deletions
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19
doc/dump_modify.html
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@ -44,6 +44,8 @@
<I>precision</I> arg = power-of-10 value from 10 to 1000000
<I>region</I> arg = region-ID or "none"
<I>scale</I> arg = <I>yes</I> or <I>no</I>
<I>sfactor</I> arg = coordinate scaling factor (> 0.0)
<I>tfactor</I> arg = time scaling factor (> 0.0)
<I>sort</I> arg = <I>off</I> or <I>id</I> or N or -N
off = no sorting of per-atom lines within a snapshot
id = sort per-atom lines by atom ID
@ -111,7 +113,7 @@
<PRE>dump_modify 1 format "%d %d %20.15g %g %g" scale yes
dump_modify myDump image yes scale no flush yes
dump_modify 1 region mySphere thresh x < 0.0 thresh epair >= 3.2
dump_modify xtcdump precision 10000
dump_modify xtcdump precision 10000 sfactor 0.1
dump_modify 1 every 1000 nfile 20
dump_modify 1 every v_myVar
dump_modify 1 amap min max cf 0.0 3 min green 0.5 yellow max blue boxcolor red
@ -364,6 +366,21 @@ nanometer accuracy, e.g. for N = 1000, the coordinates are written to
</P>
<HR>
<P>The <I>sfactor</I> and <I>tfactor</I> keywords only apply to the dump <I>xtc</I>
style. They allow customization of the unit conversion factors used
when writing to XTC files. By default they are initialized for
whatever <A HREF = "units.html">units</A> style is being used, to write out
coordinates in nanometers and time in picoseconds. I.e. for <I>real</I>
units, LAMMPS defines <I>sfactor</I> = 0.1 and <I>tfactor</I> = 0.001, since the
Angstroms and fmsec used by <I>real</I> units are 0.1 nm and 0.001 psec
respectively. If you are using a units system with distance and time
units far from nm and psec, you may wish to write XTC files with
different units, since the compression algorithm used in XTC files is
most effective when the typical magnitude of position data is between
10.0 and 0.1.
</P>
<HR>
<P>The <I>region</I> keyword only applies to the dump <I>custom</I>, <I>cfg</I>,
<I>image</I>, and <I>movie</I> styles. If specified, only atoms in the region
will be written to the dump file or included in the image/movie. Only