From 37a0314b3bfd9b9d402a7044ecaca9bbb0324224 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 13 Dec 2007 15:20:26 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1253 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_print.html | 64 ++++++++++++++++++++++++---------------------- doc/fix_print.txt | 57 ++++++++++++++++++++++------------------- 2 files changed, 65 insertions(+), 56 deletions(-) diff --git a/doc/fix_print.html b/doc/fix_print.html index 3b90ddc9ec..102246e42a 100644 --- a/doc/fix_print.html +++ b/doc/fix_print.html @@ -13,34 +13,46 @@

Syntax:

-
fix ID group-ID print N string 
+
fix ID group-ID print N string keyword value ... 
 

-
+
ID, group-ID are documented in fix command
+print = style name of this fix command
+N = print every N steps
+string = text string to print with optional variable names
+zero or more keyword/value pairs may be appended
+keyword = file or screen
+  file value = filename
+  screen value = yes or no
+

 
Examples:
 

-
fix extra all print 100 "Coords of marker atom = $x $y $z" 
+
fix extra all print 100 "Coords of marker atom = $x $y $z"
+fix extra all print 100 "Coords of marker atom = $x $y $z" file coord.txt 
 

 
Description:
 

-
Print a text string to the screen and logfile every N steps during a
-simulation run.  This can be used for diagnostic purposes or even as a
-debugging tool to monitor some quantity during a run.  The text string
-must be a single argument, so it should be enclosed in double quotes
-if it is more than one word.  If it contains variables it must be
-enclosed in double quotes to insure they are not evaluated when the
-input script is read, but will instead be evaluated when the string is
-printed.
+
Print a text string every N steps during a simulation run.  This can
+be used for diagnostic purposes or as a debugging tool to monitor some
+quantity during a run.  The text string must be a single argument, so
+it should be enclosed in double quotes if it is more than one word.
+If it contains variables it must be enclosed in double quotes to
+insure they are not evaluated when the input script is read, but will
+instead be evaluated when the string is printed.
 

 
See the variable command for a description of equal
 style variables which are the most useful ones to use with the fix
 print command, since they are evaluated afresh each timestep that the
-fix print line is output.  Equal-style variables can calculate complex
-formulas involving atom and group properties, mathematical operations,
-other variables, etc.
+fix print line is output.  Equal-style variables can calculate
+formulas involving mathematical operations, atom properties, group
+properties, thermodyanimc properties, global values calculated by a
+compute or fix, or references to other
+variables.
+

+
If the file keyword is used, a filename is specified to which the
+output generated by this fix will be written.
+

+
If the screen keyword is used, output by this fix to the screen and
+logfile can be turned on or off as desired.
 

 
Restart, fix_modify, output, run start/stop, minimize info:
 

@@ -52,22 +64,14 @@ commands.  No parameter of this fix can be
 used with the start/stop keywords of the run command.
 This fix is not invoked during energy minimization.
 

-
Restrictions:
-

-
If equal-style variables are used which contain
-thermo_style custom keywords for energy such as
-pe, eng, evdwl, ebond, etc, then they will only be up-to-date on
-timesteps where thermodynamics are computed.  For example, if you
-output thermodynamics every 100 steps, but issue a fix print command
-with N = 2 that contains such a variable, the printed value will only
-be current on timesteps that are a multiple of 100.  This is because
-the potential functions in LAMMPS (pairwise, bond, etc) only compute
-energies on timesteps when thermodynamic output is being performed.
+
Restrictions: none
 

 
Related commands:
 

 
variable, print
 

-
Default: none
+
Default:
+

+
The option defaults are no file output and screen = yes.
 

 
diff --git a/doc/fix_print.txt b/doc/fix_print.txt
index 712c86185e..17312844f3 100644
--- a/doc/fix_print.txt
+++ b/doc/fix_print.txt
@@ -10,34 +10,46 @@ fix print command :h3
 
 [Syntax:]
 
-fix ID group-ID print N string :pre
+fix ID group-ID print N string keyword value ... :pre
 
 ID, group-ID are documented in "fix"_fix.html command
 print = style name of this fix command
 N = print every N steps
-string = text string to print with optional variable names :ul
+string = text string to print with optional variable names
+zero or more keyword/value pairs may be appended
+keyword = {file} or {screen}
+  {file} value = filename
+  {screen} value = {yes} or {no}
 
 [Examples:]
 
-fix extra all print 100 "Coords of marker atom = $x $y $z" :pre
+fix extra all print 100 "Coords of marker atom = $x $y $z"
+fix extra all print 100 "Coords of marker atom = $x $y $z" file coord.txt :pre
 
 [Description:]
 
-Print a text string to the screen and logfile every N steps during a
-simulation run.  This can be used for diagnostic purposes or even as a
-debugging tool to monitor some quantity during a run.  The text string
-must be a single argument, so it should be enclosed in double quotes
-if it is more than one word.  If it contains variables it must be
-enclosed in double quotes to insure they are not evaluated when the
-input script is read, but will instead be evaluated when the string is
-printed.
+Print a text string every N steps during a simulation run.  This can
+be used for diagnostic purposes or as a debugging tool to monitor some
+quantity during a run.  The text string must be a single argument, so
+it should be enclosed in double quotes if it is more than one word.
+If it contains variables it must be enclosed in double quotes to
+insure they are not evaluated when the input script is read, but will
+instead be evaluated when the string is printed.
 
 See the "variable"_variable.html command for a description of {equal}
 style variables which are the most useful ones to use with the fix
 print command, since they are evaluated afresh each timestep that the
-fix print line is output.  Equal-style variables can calculate complex
-formulas involving atom and group properties, mathematical operations,
-other variables, etc.
+fix print line is output.  Equal-style variables can calculate
+formulas involving mathematical operations, atom properties, group
+properties, thermodyanimc properties, global values calculated by a
+"compute"_compute.html or "fix"_fix.html, or references to other
+"variables"_variable.html.
+
+If the {file} keyword is used, a filename is specified to which the
+output generated by this fix will be written.
+
+If the {screen} keyword is used, output by this fix to the screen and
+logfile can be turned on or off as desired.
 
 [Restart, fix_modify, output, run start/stop, minimize info:]
 
@@ -49,20 +61,13 @@ commands"_Section_howto.html#4_15.  No parameter of this fix can be
 used with the {start/stop} keywords of the "run"_run.html command.
 This fix is not invoked during "energy minimization"_minimize.html.
 
-[Restrictions:]
-
-If {equal}-style variables are used which contain
-"thermo_style custom"_thermo_style.html keywords for energy such as
-pe, eng, evdwl, ebond, etc, then they will only be up-to-date on
-timesteps where thermodynamics are computed.  For example, if you
-output thermodynamics every 100 steps, but issue a fix print command
-with N = 2 that contains such a variable, the printed value will only
-be current on timesteps that are a multiple of 100.  This is because
-the potential functions in LAMMPS (pairwise, bond, etc) only compute
-energies on timesteps when thermodynamic output is being performed.
+[Restrictions:] none
 
 [Related commands:]
 
 "variable"_variable.html, "print"_print.html
 
-[Default:] none
+[Default:]
+
+The option defaults are no file output and screen = yes.
+