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83
doc/_sources/variable.txt
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@ -11,8 +11,7 @@ Syntax
variable name style args ... variable name style args ...
* name = name of variable to define * name = name of variable to define
* style = *delete* or *index* or *loop* or *world* or *universe* or * style = *delete* or *index* or *loop* or *world* or *universe* or *uloop* or *string* or *format* or *getenv* or *file* or *atomfile* or *python* or *equal* or *atom*
*uloop* or *string* or *format* or *getenv* or *file* or *atomfile* or *python* or *equal* or *atom*
.. parsed-literal:: .. parsed-literal::
*delete* = no args *delete* = no args
@ -433,44 +432,40 @@ valid (though strange) variable formula:
variable x equal "pe + c_MyTemp / vol^(1/3)" variable x equal "pe + c_MyTemp / vol^(1/3)"
Specifically, an formula can contain numbers, thermo keywords, math Specifically, a formula can contain numbers, constants, thermo
operators, math functions, group functions, region functions, atom keywords, math operators, math functions, group functions, region
values, atom vectors, compute references, fix references, and functions, atom values, atom vectors, compute references, fix
references to other variables. references, and references to other variables.
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Number | 0.2, 100, 1.0e20, -15.4, etc |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Constant | PI, version, on, off, true, false, yes, no |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Thermo keywords | vol, pe, ebond, etc |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Math operators | (), -x, x+y, x-y, x*y, x/y, x^y, x%y, |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Math operators | (), -x, x+y, x-y, x*y, x/y, x^y, x%y, x == y, x != y, x &lt y, x &lt= y, x &gt y, x &gt= y, x && y, x || y, !x |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Math functions | sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim) |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x) |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Atom values | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Atom vectors | id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Compute references | c_ID, c_ID[i], c_ID[i][j] |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Fix references | f_ID, f_ID[i], f_ID[i][j] |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Other variables | v_name, v_name[i] |
+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
----------
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Number | 0.2, 100, 1.0e20, -15.4, etc |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Constant | PI, version, on, off, true, false, yes, no |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Thermo keywords | vol, pe, ebond, etc |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Math operators | (), -x, x+y, x-y, x*y, x/y, x^y, x%y, |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Math operators | (), -x, x+y, x-y, x*y, x/y, x^y, x%y, x == y, x != y, x &lt y, x &lt= y, x &gt y, x &gt= y, x && y, x || y, !x |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Math functions | sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim) |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x) |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Atom values | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Atom vectors | id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Compute references | c_ID, c_ID[i], c_ID[i][j] |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Fix references | f_ID, f_ID[i], f_ID[i][j] |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
| Other variables | v_name, v_name[i] |
+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
Most of the formula elements produce a scalar value. A few produce a Most of the formula elements produce a scalar value. A few produce a
per-atom vector of values. These are the atom vectors, compute per-atom vector of values. These are the atom vectors, compute
@ -490,6 +485,16 @@ When they invoke the atom-style variable, only atoms in the group are
inlcuded in the formula evaluation. The variable evaluates to 0.0 for inlcuded in the formula evaluation. The variable evaluates to 0.0 for
atoms not in the group. atoms not in the group.
----------
Numers, constants, and thermo keywords
--------------------------------------
Numbers can contain digits, scientific notation
(3.0e20,3.0e-20,3.0E20,3.0E-20), and leading minus signs.
Constants are set at compile time and cannot be changed. *PI* will Constants are set at compile time and cannot be changed. *PI* will
return the number 3.14159265358979323846; *on*, *true* or *yes* will return the number 3.14159265358979323846; *on*, *true* or *yes* will
return 1.0; *off*, *false* or *no* will return 0.0; *version* will return 1.0; *off*, *false* or *no* will return 0.0; *version* will

2
doc/searchindex.js
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68
doc/variable.html
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@ -133,8 +133,7 @@
</div> </div>
<ul class="simple"> <ul class="simple">
<li>name = name of variable to define</li> <li>name = name of variable to define</li>
<li>style = <em>delete</em> or <em>index</em> or <em>loop</em> or <em>world</em> or <em>universe</em> or <li>style = <em>delete</em> or <em>index</em> or <em>loop</em> or <em>world</em> or <em>universe</em> or <em>uloop</em> or <em>string</em> or <em>format</em> or <em>getenv</em> or <em>file</em> or <em>atomfile</em> or <em>python</em> or <em>equal</em> or <em>atom</em></li>
<em>uloop</em> or <em>string</em> or <em>format</em> or <em>getenv</em> or <em>file</em> or <em>atomfile</em> or <em>python</em> or <em>equal</em> or <em>atom</em></li>
</ul> </ul>
<pre class="literal-block"> <pre class="literal-block">
<em>delete</em> = no args <em>delete</em> = no args
@ -505,11 +504,60 @@ valid (though strange) variable formula:</p>
<div class="highlight-python"><div class="highlight"><pre>variable x equal &quot;pe + c_MyTemp / vol^(1/3)&quot; <div class="highlight-python"><div class="highlight"><pre>variable x equal &quot;pe + c_MyTemp / vol^(1/3)&quot;
</pre></div> </pre></div>
</div> </div>
<p>Specifically, an formula can contain numbers, thermo keywords, math <p>Specifically, a formula can contain numbers, constants, thermo
operators, math functions, group functions, region functions, atom keywords, math operators, math functions, group functions, region
values, atom vectors, compute references, fix references, and functions, atom values, atom vectors, compute references, fix
references to other variables.</p> references, and references to other variables.</p>
<hr class="docutils" /> <table border="1" class="docutils">
<colgroup>
<col width="6%" />
<col width="94%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td>Number</td>
<td>0.2, 100, 1.0e20, -15.4, etc</td>
</tr>
<tr class="row-even"><td>Constant</td>
<td>PI, version, on, off, true, false, yes, no</td>
</tr>
<tr class="row-odd"><td>Thermo keywords</td>
<td>vol, pe, ebond, etc</td>
</tr>
<tr class="row-even"><td>Math operators</td>
<td>(), -x, x+y, x-y, x*y, x/y, x^y, x%y,</td>
</tr>
<tr class="row-odd"><td>Math operators</td>
<td>(), -x, x+y, x-y, x*y, x/y, x^y, x%y, x == y, x != y, x &amp;lt y, x &amp;lt= y, x &amp;gt y, x &amp;gt= y, x &amp;&amp; y, x || y, !x</td>
</tr>
<tr class="row-even"><td>Math functions</td>
<td>sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)</td>
</tr>
<tr class="row-odd"><td>Group functions</td>
<td>count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim)</td>
</tr>
<tr class="row-even"><td>Region functions</td>
<td>count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR)</td>
</tr>
<tr class="row-odd"><td>Special functions</td>
<td>sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)</td>
</tr>
<tr class="row-even"><td>Atom values</td>
<td>id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]</td>
</tr>
<tr class="row-odd"><td>Atom vectors</td>
<td>id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q</td>
</tr>
<tr class="row-even"><td>Compute references</td>
<td>c_ID, c_ID[i], c_ID[i][j]</td>
</tr>
<tr class="row-odd"><td>Fix references</td>
<td>f_ID, f_ID[i], f_ID[i][j]</td>
</tr>
<tr class="row-even"><td>Other variables</td>
<td>v_name, v_name[i]</td>
</tr>
</tbody>
</table>
<p>Most of the formula elements produce a scalar value. A few produce a <p>Most of the formula elements produce a scalar value. A few produce a
per-atom vector of values. These are the atom vectors, compute per-atom vector of values. These are the atom vectors, compute
references that represent a per-atom vector, fix references that references that represent a per-atom vector, fix references that
@ -526,6 +574,11 @@ that define a <a class="reference internal" href="group.html"><em>group</em></a>
When they invoke the atom-style variable, only atoms in the group are When they invoke the atom-style variable, only atoms in the group are
inlcuded in the formula evaluation. The variable evaluates to 0.0 for inlcuded in the formula evaluation. The variable evaluates to 0.0 for
atoms not in the group.</p> atoms not in the group.</p>
<hr class="docutils" />
<div class="section" id="numers-constants-and-thermo-keywords">
<h3>Numers, constants, and thermo keywords<a class="headerlink" href="#numers-constants-and-thermo-keywords" title="Permalink to this headline"></a></h3>
<p>Numbers can contain digits, scientific notation
(3.0e20,3.0e-20,3.0E20,3.0E-20), and leading minus signs.</p>
<p>Constants are set at compile time and cannot be changed. <em>PI</em> will <p>Constants are set at compile time and cannot be changed. <em>PI</em> will
return the number 3.14159265358979323846; <em>on</em>, <em>true</em> or <em>yes</em> will return the number 3.14159265358979323846; <em>on</em>, <em>true</em> or <em>yes</em> will
return 1.0; <em>off</em>, <em>false</em> or <em>no</em> will return 0.0; <em>version</em> will return 1.0; <em>off</em>, <em>false</em> or <em>no</em> will return 0.0; <em>version</em> will
@ -552,6 +605,7 @@ enthalpy keyword uses temp, pe, and pressure). If a variable is
evaluated directly in an input script (not during a run), then the evaluated directly in an input script (not during a run), then the
values accessed by the thermo keyword must be current. See the values accessed by the thermo keyword must be current. See the
discussion below about &#8220;Variable Accuracy&#8221;.</p> discussion below about &#8220;Variable Accuracy&#8221;.</p>
</div>
<hr class="docutils" /> <hr class="docutils" />
<div class="section" id="math-operators"> <div class="section" id="math-operators">
<h3>Math Operators<a class="headerlink" href="#math-operators" title="Permalink to this headline"></a></h3> <h3>Math Operators<a class="headerlink" href="#math-operators" title="Permalink to this headline"></a></h3>

47
doc/variable.txt
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@ -13,8 +13,7 @@ variable command :h3
variable name style args ... :pre variable name style args ... :pre
name = name of variable to define :ulb,l name = name of variable to define :ulb,l
style = {delete} or {index} or {loop} or {world} or {universe} or style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {string} or {format} or {getenv} or {file} or {atomfile} or {python} or {equal} or {atom} :l
{uloop} or {string} or {format} or {getenv} or {file} or {atomfile} or {python} or {equal} or {atom} :l
{delete} = no args {delete} = no args
{index} args = one or more strings {index} args = one or more strings
{loop} args = N {loop} args = N
@ -410,27 +409,34 @@ valid (though strange) variable formula:
variable x equal "pe + c_MyTemp / vol^(1/3)" :pre variable x equal "pe + c_MyTemp / vol^(1/3)" :pre
Specifically, an formula can contain numbers, thermo keywords, math Specifically, a formula can contain numbers, constants, thermo
operators, math functions, group functions, region functions, atom keywords, math operators, math functions, group functions, region
values, atom vectors, compute references, fix references, and functions, atom values, atom vectors, compute references, fix
references to other variables. references, and references to other variables.
Number: 0.2, 100, 1.0e20, -15.4, etc Number: 0.2, 100, 1.0e20, -15.4, etc
Constant: PI, version, on, off, true, false, yes, no Constant: PI, version, on, off, true, false, yes, no
Thermo keywords: vol, pe, ebond, etc Thermo keywords: vol, pe, ebond, etc
Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x%y, Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x%y,
Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x%y, x == y, x != y, x &lt y, x &lt= y, x &gt y, x &gt= y, x && y, x || y, !x Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x%y, \
Math functions: sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) x == y, x != y, x &lt y, x &lt= y, x &gt y, x &gt= y, x && y, x || y, !x
Math functions: sqrt(x), exp(x), ln(x), log(x), abs(x), \
sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), \
random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), \
ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), \
stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), \
swiggle(x,y,z), cwiggle(x,y,z)
Group functions: count(ID), mass(ID), charge(ID), xcm(ID,dim), \ Group functions: count(ID), mass(ID), charge(ID), xcm(ID,dim), \
vcm(ID,dim), fcm(ID,dim), bound(ID,dir), \ vcm(ID,dim), fcm(ID,dim), bound(ID,dir), \
gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), \ gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), \
inertia(ID,dimdim), omega(ID,dim) inertia(ID,dimdim), omega(ID,dim)
Region functions: count(ID,IDR), mass(ID,IDR), charge(ID,IDR), \ Region functions: count(ID,IDR), mass(ID,IDR), charge(ID,IDR), \
xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), \ xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), \
bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), \ bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), \
angmom(ID,dim,IDR), torque(ID,dim,IDR), \ angmom(ID,dim,IDR), torque(ID,dim,IDR), \
inertia(ID,dimdim,IDR), omega(ID,dim,IDR) inertia(ID,dimdim,IDR), omega(ID,dim,IDR)
Special functions: sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x) Special functions: sum(x), min(x), max(x), ave(x), trap(x), \
slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
Atom values: id\[i\], mass\[i\], type\[i\], mol\[i\], x\[i\], y\[i\], z\[i\], \ Atom values: id\[i\], mass\[i\], type\[i\], mol\[i\], x\[i\], y\[i\], z\[i\], \
vx\[i\], vy\[i\], vz\[i\], fx\[i\], fy\[i\], fz\[i\], q\[i\] vx\[i\], vy\[i\], vz\[i\], fx\[i\], fy\[i\], fz\[i\], q\[i\]
Atom vectors: id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q Atom vectors: id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
@ -438,8 +444,6 @@ Compute references: c_ID, c_ID\[i\], c_ID\[i\]\[j\]
Fix references: f_ID, f_ID\[i\], f_ID\[i\]\[j\] Fix references: f_ID, f_ID\[i\], f_ID\[i\]\[j\]
Other variables: v_name, v_name\[i\] :tb(s=:) Other variables: v_name, v_name\[i\] :tb(s=:)
:line
Most of the formula elements produce a scalar value. A few produce a Most of the formula elements produce a scalar value. A few produce a
per-atom vector of values. These are the atom vectors, compute per-atom vector of values. These are the atom vectors, compute
references that represent a per-atom vector, fix references that references that represent a per-atom vector, fix references that
@ -458,6 +462,13 @@ When they invoke the atom-style variable, only atoms in the group are
inlcuded in the formula evaluation. The variable evaluates to 0.0 for inlcuded in the formula evaluation. The variable evaluates to 0.0 for
atoms not in the group. atoms not in the group.
:line
Numers, constants, and thermo keywords :h4
Numbers can contain digits, scientific notation
(3.0e20,3.0e-20,3.0E20,3.0E-20), and leading minus signs.
Constants are set at compile time and cannot be changed. {PI} will Constants are set at compile time and cannot be changed. {PI} will
return the number 3.14159265358979323846; {on}, {true} or {yes} will return the number 3.14159265358979323846; {on}, {true} or {yes} will
return 1.0; {off}, {false} or {no} will return 0.0; {version} will return 1.0; {off}, {false} or {no} will return 0.0; {version} will