git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14691 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -11,8 +11,7 @@ Syntax
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variable name style args ...
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* name = name of variable to define
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* style = *delete* or *index* or *loop* or *world* or *universe* or
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*uloop* or *string* or *format* or *getenv* or *file* or *atomfile* or *python* or *equal* or *atom*
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* 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*
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.. parsed-literal::
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*delete* = no args
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@ -433,44 +432,40 @@ valid (though strange) variable formula:
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variable x equal "pe + c_MyTemp / vol^(1/3)"
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Specifically, an formula can contain numbers, thermo keywords, math
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operators, math functions, group functions, region functions, atom
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values, atom vectors, compute references, fix references, and
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references to other variables.
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Number | 0.2, 100, 1.0e20, -15.4, etc |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Constant | PI, version, on, off, true, false, yes, no |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Thermo keywords | vol, pe, ebond, etc |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Math operators | (), -x, x+y, x-y, x*y, x/y, x^y, x%y, |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Math operators | (), -x, x+y, x-y, x*y, x/y, x^y, x%y, x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x || y, !x |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| 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) |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| 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) |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| 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) |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x) |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| 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] |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Atom vectors | id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Compute references | c_ID, c_ID[i], c_ID[i][j] |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Fix references | f_ID, f_ID[i], f_ID[i][j] |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Other variables | v_name, v_name[i] |
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+--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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----------
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Specifically, a formula can contain numbers, constants, thermo
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keywords, math operators, math functions, group functions, region
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functions, atom values, atom vectors, compute references, fix
|
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references, and references to other variables.
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Number | 0.2, 100, 1.0e20, -15.4, etc |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Constant | PI, version, on, off, true, false, yes, no |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Thermo keywords | vol, pe, ebond, etc |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Math operators | (), -x, x+y, x-y, x*y, x/y, x^y, x%y, |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Math operators | (), -x, x+y, x-y, x*y, x/y, x^y, x%y, x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x || y, !x |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| 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) |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| 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) |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| 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) |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x) |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| 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] |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Atom vectors | id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Compute references | c_ID, c_ID[i], c_ID[i][j] |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Fix references | f_ID, f_ID[i], f_ID[i][j] |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Other variables | v_name, v_name[i] |
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+--------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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Most of the formula elements produce a scalar value. A few produce a
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per-atom vector of values. These are the atom vectors, compute
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@ -490,6 +485,16 @@ When they invoke the atom-style variable, only atoms in the group are
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inlcuded in the formula evaluation. The variable evaluates to 0.0 for
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atoms not in the group.
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----------
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Numers, constants, and thermo keywords
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--------------------------------------
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Numbers can contain digits, scientific notation
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(3.0e20,3.0e-20,3.0E20,3.0E-20), and leading minus signs.
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Constants are set at compile time and cannot be changed. *PI* will
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return the number 3.14159265358979323846; *on*, *true* or *yes* will
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return 1.0; *off*, *false* or *no* will return 0.0; *version* will
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File diff suppressed because one or more lines are too long
@ -133,8 +133,7 @@
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</div>
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<ul class="simple">
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<li>name = name of variable to define</li>
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<li>style = <em>delete</em> or <em>index</em> or <em>loop</em> or <em>world</em> or <em>universe</em> or
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<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>
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<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>
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</ul>
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<pre class="literal-block">
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<em>delete</em> = no args
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@ -505,11 +504,60 @@ valid (though strange) variable formula:</p>
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<div class="highlight-python"><div class="highlight"><pre>variable x equal "pe + c_MyTemp / vol^(1/3)"
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</pre></div>
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</div>
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<p>Specifically, an formula can contain numbers, thermo keywords, math
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operators, math functions, group functions, region functions, atom
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values, atom vectors, compute references, fix references, and
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references to other variables.</p>
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<hr class="docutils" />
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<p>Specifically, a formula can contain numbers, constants, thermo
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keywords, math operators, math functions, group functions, region
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functions, atom values, atom vectors, compute references, fix
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references, and references to other variables.</p>
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<table border="1" class="docutils">
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<colgroup>
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<col width="6%" />
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<col width="94%" />
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</colgroup>
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<tbody valign="top">
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<tr class="row-odd"><td>Number</td>
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<td>0.2, 100, 1.0e20, -15.4, etc</td>
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</tr>
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<tr class="row-even"><td>Constant</td>
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<td>PI, version, on, off, true, false, yes, no</td>
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</tr>
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<tr class="row-odd"><td>Thermo keywords</td>
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<td>vol, pe, ebond, etc</td>
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</tr>
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<tr class="row-even"><td>Math operators</td>
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<td>(), -x, x+y, x-y, x*y, x/y, x^y, x%y,</td>
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</tr>
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<tr class="row-odd"><td>Math operators</td>
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<td>(), -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</td>
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</tr>
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<tr class="row-even"><td>Math functions</td>
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<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>
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</tr>
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<tr class="row-odd"><td>Group functions</td>
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<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>
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</tr>
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<tr class="row-even"><td>Region functions</td>
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<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>
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</tr>
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<tr class="row-odd"><td>Special functions</td>
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<td>sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)</td>
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</tr>
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<tr class="row-even"><td>Atom values</td>
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<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>
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</tr>
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<tr class="row-odd"><td>Atom vectors</td>
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<td>id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q</td>
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</tr>
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<tr class="row-even"><td>Compute references</td>
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<td>c_ID, c_ID[i], c_ID[i][j]</td>
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</tr>
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<tr class="row-odd"><td>Fix references</td>
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<td>f_ID, f_ID[i], f_ID[i][j]</td>
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</tr>
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<tr class="row-even"><td>Other variables</td>
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<td>v_name, v_name[i]</td>
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</tr>
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</tbody>
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</table>
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<p>Most of the formula elements produce a scalar value. A few produce a
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per-atom vector of values. These are the atom vectors, compute
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references that represent a per-atom vector, fix references that
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@ -526,6 +574,11 @@ that define a <a class="reference internal" href="group.html"><em>group</em></a>
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When they invoke the atom-style variable, only atoms in the group are
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inlcuded in the formula evaluation. The variable evaluates to 0.0 for
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atoms not in the group.</p>
|
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<hr class="docutils" />
|
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<div class="section" id="numers-constants-and-thermo-keywords">
|
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<h3>Numers, constants, and thermo keywords<a class="headerlink" href="#numers-constants-and-thermo-keywords" title="Permalink to this headline">¶</a></h3>
|
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<p>Numbers can contain digits, scientific notation
|
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(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
|
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return the number 3.14159265358979323846; <em>on</em>, <em>true</em> or <em>yes</em> will
|
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return 1.0; <em>off</em>, <em>false</em> or <em>no</em> will return 0.0; <em>version</em> will
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@ -552,6 +605,7 @@ enthalpy keyword uses temp, pe, and pressure). If a variable is
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evaluated directly in an input script (not during a run), then the
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values accessed by the thermo keyword must be current. See the
|
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discussion below about “Variable Accuracy”.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="math-operators">
|
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<h3>Math Operators<a class="headerlink" href="#math-operators" title="Permalink to this headline">¶</a></h3>
|
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|
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@ -13,8 +13,7 @@ variable command :h3
|
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variable name style args ... :pre
|
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|
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name = name of variable to define :ulb,l
|
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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
|
||||
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
|
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{delete} = no args
|
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{index} args = one or more strings
|
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{loop} args = N
|
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@ -410,27 +409,34 @@ valid (though strange) variable formula:
|
||||
|
||||
variable x equal "pe + c_MyTemp / vol^(1/3)" :pre
|
||||
|
||||
Specifically, an formula can contain numbers, thermo keywords, math
|
||||
operators, math functions, group functions, region functions, atom
|
||||
values, atom vectors, compute references, fix references, and
|
||||
references to other variables.
|
||||
Specifically, a formula can contain numbers, constants, thermo
|
||||
keywords, math operators, math functions, group functions, region
|
||||
functions, atom values, atom vectors, compute references, fix
|
||||
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 < y, x <= y, x > y, x >= 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)
|
||||
Math operators: (), -x, x+y, x-y, x*y, x/y, x^y, x%y, \
|
||||
x == y, x != y, x < y, x <= y, x > y, x >= 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)
|
||||
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)
|
||||
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
|
||||
@ -438,8 +444,6 @@ Compute references: c_ID, c_ID\[i\], c_ID\[i\]\[j\]
|
||||
Fix references: f_ID, f_ID\[i\], f_ID\[i\]\[j\]
|
||||
Other variables: v_name, v_name\[i\] :tb(s=:)
|
||||
|
||||
:line
|
||||
|
||||
Most of the formula elements produce a scalar value. A few produce a
|
||||
per-atom vector of values. These are the atom vectors, compute
|
||||
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
|
||||
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
|
||||
return the number 3.14159265358979323846; {on}, {true} or {yes} will
|
||||
return 1.0; {off}, {false} or {no} will return 0.0; {version} will
|
||||
|
||||
Reference in New Issue
Block a user