From b7930c959c6578f652779e90f9fb4ea6fb67a50f Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 24 May 2013 19:03:04 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9914 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/lattice.html | 29 ++++++++++++++--------------- doc/lattice.txt | 29 ++++++++++++++--------------- 2 files changed, 28 insertions(+), 30 deletions(-) diff --git a/doc/lattice.html b/doc/lattice.html index 07e8e45fb0..f0c45f21a2 100644 --- a/doc/lattice.html +++ b/doc/lattice.html @@ -19,11 +19,8 @@
  • scale = scale factor between lattice and simulation box -
      for style none:
-    scale is not specified (nor any optional arguments)
-  for all other styles:
-    scale = reduced density rho* (for LJ units)
-    scale = lattice constant in distance units (for non-LJ units) 
+
      scale = reduced density rho* (for LJ units)
+  scale = lattice constant in distance units (for all other units) 
 
    
 
  • zero or more keyword/value pairs may be appended 
 
@@ -50,7 +47,7 @@ lattice hex 0.85
 lattice sq 0.8 origin 0.0 0.5 0.0 orient x 1 1 0 orient y -1 1 0
 lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
                     basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
-lattice none 
+lattice none 2.0

    • Description:

    @@ -87,6 +84,16 @@ minimum volume.

    +

    A lattice of style none does not define a unit cell and basis set, +so it cannot be used with the create_atoms +command. However it does define a lattice spacing via the specified +scale parameter. As explained above the lattice spacings in x,y,z can +be used by other commands as distance units. No additional +keyword/value pairs can be specified for the none style. By +default, a "lattice none 1.0" is defined, which means the lattice +spacing is the same as one distance unit, as defined by the +units command. +

    Lattices of style sc, fcc, bcc, and diamond are 3d lattices that define a cubic unit cell with edge length = 1.0. This means a1 = 1 0 0, a2 = 0 1 0, and a3 = 0 0 1. Style hcp has a1 = 1 0 0, a2 = 0 @@ -217,14 +224,6 @@ spacings should be decipherable.

    -

    The command "lattice none" can be used to turn off a previous lattice -definition. Any command that attempts to use the lattice directly -(create_atoms) or associated lattice spacings will -then generate an error. No additional arguments need be used with -"lattice none". -

    -
    -

    Restrictions:

    The a1,a2,a3,basis keywords can only be used with style custom. @@ -236,7 +235,7 @@ then generate an error. No additional arguments need be used with

    Default:

    -
    lattice none 
+
    lattice none 1.0 
 
    
 
    For other lattice styles, the option defaults are origin = 0.0 0.0
 0.0, orient = x 1 0 0, orient = y 0 1 0, orient = z 0 0 1, a1 = 1 0 0,
diff --git a/doc/lattice.txt b/doc/lattice.txt
index e6444f6bef..ec622d3434 100644
--- a/doc/lattice.txt
+++ b/doc/lattice.txt
@@ -15,11 +15,8 @@ lattice style scale keyword values ... :pre
 style = {none} or {sc} or {bcc} or {fcc} or {hcp} or {diamond} or \
         {sq} or {sq2} or {hex} or {custom} :ulb,l
 scale = scale factor between lattice and simulation box :l
-  for style {none}:
-    scale is not specified (nor any optional arguments)
-  for all other styles:
-    scale = reduced density rho* (for LJ units)
-    scale = lattice constant in distance units (for non-LJ units) :pre
+  scale = reduced density rho* (for LJ units)
+  scale = lattice constant in distance units (for all other units) :pre
 zero or more keyword/value pairs may be appended :l
 keyword = {origin} or {orient} or {spacing} or {a1} or {a2} or {a3} or {basis} :l
   {origin} values = x y z
@@ -42,7 +39,7 @@ lattice hex 0.85
 lattice sq 0.8 origin 0.0 0.5 0.0 orient x 1 1 0 orient y -1 1 0
 lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
                     basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
-lattice none :pre
+lattice none 2.0 :pre
 
 [Description:]
 
@@ -79,6 +76,16 @@ minimum volume.
 
 :line
 
+A lattice of style {none} does not define a unit cell and basis set,
+so it cannot be used with the "create_atoms"_create_atoms.html
+command.  However it does define a lattice spacing via the specified
+scale parameter.  As explained above the lattice spacings in x,y,z can
+be used by other commands as distance units.  No additional
+keyword/value pairs can be specified for the {none} style.  By
+default, a "lattice none 1.0" is defined, which means the lattice
+spacing is the same as one distance unit, as defined by the
+"units"_units.html command.
+
 Lattices of style {sc}, {fcc}, {bcc}, and {diamond} are 3d lattices
 that define a cubic unit cell with edge length = 1.0.  This means a1 =
 1 0 0, a2 = 0 1 0, and a3 = 0 0 1.  Style {hcp} has a1 = 1 0 0, a2 = 0
@@ -209,14 +216,6 @@ spacings should be decipherable.
 
 :line
 
-The command "lattice none" can be used to turn off a previous lattice
-definition.  Any command that attempts to use the lattice directly
-("create_atoms"_create_atoms.html) or associated lattice spacings will
-then generate an error.  No additional arguments need be used with
-"lattice none".
-
-:line
-
 [Restrictions:]
 
 The {a1,a2,a3,basis} keywords can only be used with style {custom}.
@@ -228,7 +227,7 @@ The {a1,a2,a3,basis} keywords can only be used with style {custom}.
 
 [Default:]
 
-lattice none :pre
+lattice none 1.0 :pre
 
 For other lattice styles, the option defaults are origin = 0.0 0.0
 0.0, orient = x 1 0 0, orient = y 0 1 0, orient = z 0 0 1, a1 = 1 0 0,