From e8eca75cb3aa7328b546e23573f5513ce27459b7 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 6 Jan 2014 16:23:24 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11138 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/dump_modify.html | 36 ++++++++++++++++++++++++++++-------- doc/dump_modify.txt | 36 ++++++++++++++++++++++++++++-------- 2 files changed, 56 insertions(+), 16 deletions(-) diff --git a/doc/dump_modify.html b/doc/dump_modify.html index ce27761188..7bc0bbe4c2 100644 --- a/doc/dump_modify.html +++ b/doc/dump_modify.html @@ -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 xtc.

+
+

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 or +fix 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_11 c_12
+dump_modify 1 format "%d %0.0f %0.0f" 
+
+

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.

diff --git a/doc/dump_modify.txt b/doc/dump_modify.txt index dfb3073aa4..7c27b2604d 100644 --- a/doc/dump_modify.txt +++ b/doc/dump_modify.txt @@ -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