From fe81632989ef1df1d8485a13656fa5fd804369f5 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 11 Jan 2011 19:27:27 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5530 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/set.html | 12 +++++------- doc/set.txt | 13 +++++-------- doc/velocity.html | 18 ++++++++++++++++-- doc/velocity.txt | 18 ++++++++++++++++-- 4 files changed, 42 insertions(+), 19 deletions(-) diff --git a/doc/set.html b/doc/set.html index 905b6f8f9b..a9a00467b4 100644 --- a/doc/set.html +++ b/doc/set.html @@ -21,7 +21,7 @@
  • one or more keyword/value pairs may be appended -
  • keyword = type or type/fraction or mol or x or y or z or vx or vy or vz or charge or dipole or dipole/random or quat/random or diameter or density or volume or image or +
  • keyword = type or type/fraction or mol or x or y or z or charge or dipole or dipole/random or quat/random or diameter or density or volume or image or bond or angle or dihedral or improper 
      type value = atom type
@@ -31,7 +31,6 @@
     seed = random # seed (positive integer)
   mol value = molecule ID
   x,y,z value = atom coordinate (distance units)
-  vx,vy,vz value = velocity component (velocity units)
   charge value = atomic charge (charge units)
   dipole values = x y z
     x,y,z = orientation of dipole moment vector
@@ -60,7 +59,7 @@
 set group solvent type/fraction 2 0.5 12393
 set group edge bond 4
 set region half charge 0.5
-set atom 100 x 0.5 vx 1.0
+set atom 100 x 0.5 y 1.0
 set atom 1492 type 3

    Description: @@ -105,10 +104,9 @@ used. style being used must support the use of molecule IDs.

    -

    Keywords x, y, z, vx, vy, vz, and charge set the -coordinates, velocity, or charge of all selected atoms. For charge, -the atom style being used must support the use of -atomic charge. +

    Keywords x, y, z, and charge set the coordinates or charge of +all selected atoms. For charge, the atom style +being used must support the use of atomic charge.

    Keyword dipole uses the specified x,y,z values as components of a vector to set as the orientation of the dipole moment vectors of the diff --git a/doc/set.txt b/doc/set.txt index 8240861ebd..fb95462190 100644 --- a/doc/set.txt +++ b/doc/set.txt @@ -15,8 +15,7 @@ set style ID keyword values ... :pre style = {atom} or {group} or {region} :ulb,l ID = atom ID or group ID or region ID :l one or more keyword/value pairs may be appended :l -keyword = {type} or {type/fraction} or {mol} or \ - {x} or {y} or {z} or {vx} or {vy} or {vz} or \ +keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \ {charge} or {dipole} or {dipole/random} or {quat/random} or \ {diameter} or {density} or {volume} or {image} or {bond} or {angle} or {dihedral} or {improper} :l @@ -27,7 +26,6 @@ keyword = {type} or {type/fraction} or {mol} or \ seed = random # seed (positive integer) {mol} value = molecule ID {x},{y},{z} value = atom coordinate (distance units) - {vx},{vy},{vz} value = velocity component (velocity units) {charge} value = atomic charge (charge units) {dipole} values = x y z x,y,z = orientation of dipole moment vector @@ -55,7 +53,7 @@ set group solvent type 2 set group solvent type/fraction 2 0.5 12393 set group edge bond 4 set region half charge 0.5 -set atom 100 x 0.5 vx 1.0 +set atom 100 x 0.5 y 1.0 set atom 1492 type 3 :pre [Description:] @@ -100,10 +98,9 @@ Keyword {mol} sets the molecule ID for all selected atoms. The "atom style"_atom_style.html being used must support the use of molecule IDs. -Keywords {x}, {y}, {z}, {vx}, {vy}, {vz}, and {charge} set the -coordinates, velocity, or charge of all selected atoms. For {charge}, -the "atom style"_atom_style.html being used must support the use of -atomic charge. +Keywords {x}, {y}, {z}, and {charge} set the coordinates or charge of +all selected atoms. For {charge}, the "atom style"_atom_style.html +being used must support the use of atomic charge. Keyword {dipole} uses the specified x,y,z values as components of a vector to set as the orientation of the dipole moment vectors of the diff --git a/doc/velocity.html b/doc/velocity.html index 4ed3a1bbf8..ee47a4581b 100644 --- a/doc/velocity.html +++ b/doc/velocity.html @@ -24,6 +24,7 @@ seed = random # seed (positive integer) set args = vx vy vz vx,vy,vz = velocity value or NULL (velocity units) + any of vx,vy,vz van be a variable (see below) scale arg = temp temp = temperature value (temperature units) ramp args = vdim vlo vhi dim clo chi @@ -52,7 +53,7 @@

    Examples: 

    velocity all create 300.0 4928459 rot yes dist gaussian
-velocity border set NULL 4.0 3.0 sum yes units box
+velocity border set NULL 4.0 v_vz sum yes units box
 velocity flow scale 300.0
 velocity flow ramp vx 0.0 5.0 y 5 25 temp mytemp
 velocity all zero linear 
@@ -69,7 +70,20 @@ number generator with the specified seed as the specified temperature.
 
    
 
    The set style sets the velocities of all atoms in the group to the
 specified values.  If any component is specified as NULL, then it is
-not set.
+not set.  Any of the vx,vy,vz velocity components can be specified as
+an equal-style or atom-style variable.  If the value
+is a variable, it should be specified as v_name, where name is the
+variable name.  In this case, the variable will be evaluated, and its
+value used to determine the velocity component.
+
    
+
    Equal-style variables can specify formulas with various mathematical
+functions, and include thermo_style command
+keywords for the simulation box parameters or other parameters.
+
    
+
    Atom-style variables can specify the same formulas as equal-style
+variables but can also include per-atom values, such as atom
+coordinates.  Thus it is easy to specify a spatially-dependent
+velocity field.
 
    
 
    The scale style computes the current temperature of the group of
 atoms and then rescales the velocities to the specified temperature.
diff --git a/doc/velocity.txt b/doc/velocity.txt
index 0fbd0da8d1..cf8d9ce38f 100644
--- a/doc/velocity.txt
+++ b/doc/velocity.txt
@@ -19,6 +19,7 @@ style = {create} or {set} or {scale} or {ramp} or {zero} :l
     seed = random # seed (positive integer)
   {set} args = vx vy vz
     vx,vy,vz = velocity value or NULL (velocity units)
+    any of vx,vy,vz van be a variable (see below)
   {scale} arg = temp
     temp = temperature value (temperature units)
   {ramp} args = vdim vlo vhi dim clo chi
@@ -44,7 +45,7 @@ keyword = {dist} or {sum} or {mom} or {rot} or {temp} or {loop} or {units} :l
 [Examples:]
 
 velocity all create 300.0 4928459 rot yes dist gaussian
-velocity border set NULL 4.0 3.0 sum yes units box
+velocity border set NULL 4.0 v_vz sum yes units box
 velocity flow scale 300.0
 velocity flow ramp vx 0.0 5.0 y 5 25 temp mytemp
 velocity all zero linear :pre
@@ -61,7 +62,20 @@ number generator with the specified seed as the specified temperature.
 
 The {set} style sets the velocities of all atoms in the group to the
 specified values.  If any component is specified as NULL, then it is
-not set.
+not set.  Any of the vx,vy,vz velocity components can be specified as
+an equal-style or atom-style "variable"_variable.html.  If the value
+is a variable, it should be specified as v_name, where name is the
+variable name.  In this case, the variable will be evaluated, and its
+value used to determine the velocity component.
+
+Equal-style variables can specify formulas with various mathematical
+functions, and include "thermo_style"_thermo_style.html command
+keywords for the simulation box parameters or other parameters.
+
+Atom-style variables can specify the same formulas as equal-style
+variables but can also include per-atom values, such as atom
+coordinates.  Thus it is easy to specify a spatially-dependent
+velocity field.
 
 The {scale} style computes the current temperature of the group of
 atoms and then rescales the velocities to the specified temperature.