(17e8e9a9) · Commits · 郑智淋 / lammps

doc/html/_sources/fix_ave_atom.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -77,7 +77,7 @@ means all indices from m to n (inclusive).

		Using a wildcard is the same as if the individual columns of the array
		had been listed one by one. E.g. these 2 fix ave/atom commands are
		equivalent, since the :doc:`compute stress/atom <compute_stress/atom>`
		equivalent, since the :doc:`compute stress/atom <compute_stress_atom>`
		command creates a per-atom array with 6 columns:

		.. parsed-literal::

doc/html/_sources/thermo_style.txt

+28 −28

Original line number	Diff line number	Diff line
		@@ -147,34 +147,6 @@ atoms in the system), and the numeric precision of each printed value.
		----------


		Note that for values from a compute or fix, the bracketed index I used
		to index a vector, as in c_ID[I] or f_ID[I]\ , can be specified
		using a wildcard asterisk with the index to effectively specify
		multiple values. This takes the form "" or "n" or "n" or "mn".
		If N = the size of the vector (for mode = scalar) or the number of
		columns in the array (for mode = vector), then an asterisk with no
		numeric values means all indices from 1 to N. A leading asterisk
		means all indices from 1 to n (inclusive). A trailing asterisk means
		all indices from n to N (inclusive). A middle asterisk means all
		indices from m to n (inclusive).

		Using a wildcard is the same as if the individual elements of the
		vector had been listed one by one. E.g. these 2 thermo_style commands
		are equivalent, since the :doc:`compute temp <compute_temp>` command
		creates a global vector with 6 values.

		.. parsed-literal::

		compute myTemp all temp
		thermo_style custom step temp etotal c_myTemp[*]
		thermo_style custom step temp etotal &
		c_myTemp[1] c_myTemp[2] c_myTemp[3] &
		c_myTemp[4] c_myTemp[5] c_myTemp[6]


		----------


		Several of the thermodynamic quantities require a temperature to be
		computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx", etc. By
		default this is done by using a temperature compute which is created
		@@ -341,6 +313,34 @@ of these quantities in terms of the internal LAMMPS cell dimensions
		----------


		For output values from a compute or fix, the bracketed index I used to
		index a vector, as in c_ID[I] or f_ID[I]\ , can be specified
		using a wildcard asterisk with the index to effectively specify
		multiple values. This takes the form "" or "n" or "n" or "mn".
		If N = the size of the vector (for mode = scalar) or the number of
		columns in the array (for mode = vector), then an asterisk with no
		numeric values means all indices from 1 to N. A leading asterisk
		means all indices from 1 to n (inclusive). A trailing asterisk means
		all indices from n to N (inclusive). A middle asterisk means all
		indices from m to n (inclusive).

		Using a wildcard is the same as if the individual elements of the
		vector had been listed one by one. E.g. these 2 thermo_style commands
		are equivalent, since the :doc:`compute temp <compute_temp>` command
		creates a global vector with 6 values.

		.. parsed-literal::

		compute myTemp all temp
		thermo_style custom step temp etotal c_myTemp[*]
		thermo_style custom step temp etotal &
		c_myTemp[1] c_myTemp[2] c_myTemp[3] &
		c_myTemp[4] c_myTemp[5] c_myTemp[6]


		----------


		The c_ID and c_ID[I] and c_ID[I][J] keywords allow global
		values calculated by a compute to be output. As discussed on the
		:doc:`compute <compute>` doc page, computes can calculate global,

doc/html/fix_ave_atom.html

+1 −1

Original line number	Diff line number	Diff line
		@@ -190,7 +190,7 @@ asterisk means all indices from n to N (inclusive). A middle asterisk
		means all indices from m to n (inclusive).</p>
		<p>Using a wildcard is the same as if the individual columns of the array
		had been listed one by one. E.g. these 2 fix ave/atom commands are
		equivalent, since the <span class="xref doc">compute stress/atom</span>
		equivalent, since the <a class="reference internal" href="compute_stress_atom.html"><span class="doc">compute stress/atom</span></a>
		command creates a per-atom array with 6 columns:</p>
		<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">my_stress</span> <span class="nb">all</span> <span class="n">stress</span><span class="o">/</span><span class="n">atom</span> <span class="n">NULL</span>
		<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">ave</span><span class="o">/</span><span class="n">atom</span> <span class="mi">10</span> <span class="mi">20</span> <span class="mi">1000</span> <span class="n">c_my_stress</span><span class="p">[</span><span class="o">*</span><span class="p">]</span>

doc/html/searchindex.js

+1 −1

File changed.

Preview size limit exceeded, changes collapsed.

doc/html/thermo_style.html

+22 −22

Original line number	Diff line number	Diff line
		@@ -256,28 +256,6 @@ if your input script specifies a thermo_style command, you should use
		the thermo_modify command after it.</p>
		</div>
		<hr class="docutils" />
		<p>Note that for values from a compute or fix, the bracketed index I used
		to index a vector, as in <em>c_ID[I]</em> or <em>f_ID[I]</em>, can be specified
		using a wildcard asterisk with the index to effectively specify
		multiple values. This takes the form “” or “<em>n” or “n</em>” or “mn”.
		If N = the size of the vector (for <em>mode</em> = scalar) or the number of
		columns in the array (for <em>mode</em> = vector), then an asterisk with no
		numeric values means all indices from 1 to N. A leading asterisk
		means all indices from 1 to n (inclusive). A trailing asterisk means
		all indices from n to N (inclusive). A middle asterisk means all
		indices from m to n (inclusive).</p>
		<p>Using a wildcard is the same as if the individual elements of the
		vector had been listed one by one. E.g. these 2 thermo_style commands
		are equivalent, since the <a class="reference internal" href="compute_temp.html"><span class="doc">compute temp</span></a> command
		creates a global vector with 6 values.</p>
		<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">myTemp</span> <span class="nb">all</span> <span class="n">temp</span>
		<span class="n">thermo_style</span> <span class="n">custom</span> <span class="n">step</span> <span class="n">temp</span> <span class="n">etotal</span> <span class="n">c_myTemp</span><span class="p">[</span><span class="o">*</span><span class="p">]</span>
		<span class="n">thermo_style</span> <span class="n">custom</span> <span class="n">step</span> <span class="n">temp</span> <span class="n">etotal</span> <span class="o">&</span>
		<span class="n">c_myTemp</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span> <span class="n">c_myTemp</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span> <span class="n">c_myTemp</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span> <span class="o">&</span>
		<span class="n">c_myTemp</span><span class="p">[</span><span class="mi">4</span><span class="p">]</span> <span class="n">c_myTemp</span><span class="p">[</span><span class="mi">5</span><span class="p">]</span> <span class="n">c_myTemp</span><span class="p">[</span><span class="mi">6</span><span class="p">]</span>
		</pre></div>
		</div>
		<hr class="docutils" />
		<p>Several of the thermodynamic quantities require a temperature to be
		computed: “temp”, “press”, “ke”, “etotal”, “enthalpy”, “pxx”, etc. By
		default this is done by using a <em>temperature</em> compute which is created
		@@ -413,6 +391,28 @@ description of triclinic periodic cells, including a precise defintion
		of these quantities in terms of the internal LAMMPS cell dimensions
		<em>lx</em>, <em>ly</em>, <em>lz</em>, <em>yz</em>, <em>xz</em>, <em>xy</em>.</p>
		<hr class="docutils" />
		<p>For output values from a compute or fix, the bracketed index I used to
		index a vector, as in <em>c_ID[I]</em> or <em>f_ID[I]</em>, can be specified
		using a wildcard asterisk with the index to effectively specify
		multiple values. This takes the form “” or “<em>n” or “n</em>” or “mn”.
		If N = the size of the vector (for <em>mode</em> = scalar) or the number of
		columns in the array (for <em>mode</em> = vector), then an asterisk with no
		numeric values means all indices from 1 to N. A leading asterisk
		means all indices from 1 to n (inclusive). A trailing asterisk means
		all indices from n to N (inclusive). A middle asterisk means all
		indices from m to n (inclusive).</p>
		<p>Using a wildcard is the same as if the individual elements of the
		vector had been listed one by one. E.g. these 2 thermo_style commands
		are equivalent, since the <a class="reference internal" href="compute_temp.html"><span class="doc">compute temp</span></a> command
		creates a global vector with 6 values.</p>
		<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">myTemp</span> <span class="nb">all</span> <span class="n">temp</span>
		<span class="n">thermo_style</span> <span class="n">custom</span> <span class="n">step</span> <span class="n">temp</span> <span class="n">etotal</span> <span class="n">c_myTemp</span><span class="p">[</span><span class="o">*</span><span class="p">]</span>
		<span class="n">thermo_style</span> <span class="n">custom</span> <span class="n">step</span> <span class="n">temp</span> <span class="n">etotal</span> <span class="o">&</span>
		<span class="n">c_myTemp</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span> <span class="n">c_myTemp</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span> <span class="n">c_myTemp</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span> <span class="o">&</span>
		<span class="n">c_myTemp</span><span class="p">[</span><span class="mi">4</span><span class="p">]</span> <span class="n">c_myTemp</span><span class="p">[</span><span class="mi">5</span><span class="p">]</span> <span class="n">c_myTemp</span><span class="p">[</span><span class="mi">6</span><span class="p">]</span>
		</pre></div>
		</div>
		<hr class="docutils" />
		<p>The <em>c_ID</em> and <em>c_ID[I]</em> and <em>c_ID[I][J]</em> keywords allow global
		values calculated by a compute to be output. As discussed on the
		<a class="reference internal" href="compute.html"><span class="doc">compute</span></a> doc page, computes can calculate global,

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