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<h1>Source code for MMTK.ParticleProperties</h1><div class="highlight"><pre>
<span class="c"># This module implements classes that represent the atomic properties in a</span>
<span class="c"># simulation, i.e. configurations, force vectors, etc.</span>
<span class="c">#</span>
<span class="c"># Written by Konrad Hinsen</span>
<span class="c">#</span>
<span class="sd">"""</span>
<span class="sd">Quantities defined for each particle in a universe</span>
<span class="sd">"""</span>
<span class="n">__docformat__</span> <span class="o">=</span> <span class="s">'restructuredtext'</span>
<span class="kn">from</span> <span class="nn">MMTK</span> <span class="kn">import</span> <span class="n">Utility</span>
<span class="kn">from</span> <span class="nn">Scientific.Geometry</span> <span class="kn">import</span> <span class="n">Vector</span><span class="p">,</span> <span class="n">isVector</span><span class="p">,</span> <span class="n">Tensor</span><span class="p">,</span> <span class="n">isTensor</span>
<span class="kn">from</span> <span class="nn">Scientific.indexing</span> <span class="kn">import</span> <span class="n">index_expression</span>
<span class="kn">from</span> <span class="nn">Scientific</span> <span class="kn">import</span> <span class="n">N</span>
<span class="kn">import</span> <span class="nn">copy</span>
<span class="c">#</span>
<span class="c"># Base class for all properties defined for a universe.</span>
<span class="c">#</span>
<div class="viewcode-block" id="ParticleProperty"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleProperty">[docs]</a><span class="k">class</span> <span class="nc">ParticleProperty</span><span class="p">(</span><span class="nb">object</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Property defined for each particle</span>
<span class="sd"> This is an abstract base class; for creating instances, use one of</span>
<span class="sd"> its subclasses.</span>
<span class="sd"> ParticleProperty objects store properties that are defined per</span>
<span class="sd"> particle, such as mass, position, velocity, etc. The value</span>
<span class="sd"> corresponding to a particular atom can be retrieved or changed by</span>
<span class="sd"> indexing with the atom object.</span>
<span class="sd"> """</span>
<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="n">data_rank</span><span class="p">,</span> <span class="n">value_rank</span><span class="p">):</span>
<span class="n">universe</span><span class="o">.</span><span class="n">configuration</span><span class="p">()</span>
<span class="bp">self</span><span class="o">.</span><span class="n">universe</span> <span class="o">=</span> <span class="n">universe</span>
<span class="bp">self</span><span class="o">.</span><span class="n">version</span> <span class="o">=</span> <span class="n">universe</span><span class="o">.</span><span class="n">_version</span>
<span class="bp">self</span><span class="o">.</span><span class="n">n</span> <span class="o">=</span> <span class="n">universe</span><span class="o">.</span><span class="n">numberOfPoints</span><span class="p">()</span>
<span class="bp">self</span><span class="o">.</span><span class="n">data_rank</span> <span class="o">=</span> <span class="n">data_rank</span>
<span class="bp">self</span><span class="o">.</span><span class="n">value_rank</span> <span class="o">=</span> <span class="n">value_rank</span>
<span class="n">__safe_for_unpickling__</span> <span class="o">=</span> <span class="bp">True</span>
<span class="n">__had_initargs__</span> <span class="o">=</span> <span class="bp">True</span>
<span class="k">def</span> <span class="nf">__len__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">n</span>
<span class="k">def</span> <span class="nf">_checkCompatibility</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">,</span> <span class="n">allow_scalar</span><span class="o">=</span><span class="bp">False</span><span class="p">):</span>
<span class="k">if</span> <span class="n">isParticleProperty</span><span class="p">(</span><span class="n">other</span><span class="p">):</span>
<span class="k">if</span> <span class="n">other</span><span class="o">.</span><span class="n">data_rank</span> <span class="o">!=</span> <span class="bp">self</span><span class="o">.</span><span class="n">data_rank</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">TypeError</span><span class="p">(</span><span class="s">'Incompatible types'</span><span class="p">)</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span> <span class="o">!=</span> <span class="n">other</span><span class="o">.</span><span class="n">universe</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Variables are for different universes'</span><span class="p">)</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">version</span> <span class="o">!=</span> <span class="n">other</span><span class="o">.</span><span class="n">version</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">"Universe version numbers do not agree"</span><span class="p">)</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">value_rank</span> <span class="o">==</span> <span class="n">other</span><span class="o">.</span><span class="n">value_rank</span><span class="p">:</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">return_class</span><span class="p">,</span> <span class="n">other</span><span class="o">.</span><span class="n">array</span>
<span class="k">elif</span> <span class="n">allow_scalar</span> <span class="ow">and</span> <span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">value_rank</span><span class="o">==</span><span class="mi">0</span> <span class="ow">or</span> <span class="n">other</span><span class="o">.</span><span class="n">value_rank</span><span class="o">==</span><span class="mi">0</span><span class="p">):</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">value_rank</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="k">return</span> <span class="n">other</span><span class="o">.</span><span class="n">return_class</span><span class="p">,</span> <span class="n">other</span><span class="o">.</span><span class="n">array</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">return_class</span><span class="p">,</span> <span class="n">other</span><span class="o">.</span><span class="n">array</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">"Ranks do not match"</span><span class="p">)</span>
<span class="k">elif</span> <span class="n">isVector</span><span class="p">(</span><span class="n">other</span><span class="p">)</span> <span class="ow">or</span> <span class="n">isTensor</span><span class="p">(</span><span class="n">other</span><span class="p">):</span>
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">other</span><span class="o">.</span><span class="n">array</span><span class="o">.</span><span class="n">shape</span><span class="p">)</span> <span class="o">></span> <span class="bp">self</span><span class="o">.</span><span class="n">value_rank</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">TypeError</span><span class="p">(</span><span class="s">'Incompatible types'</span><span class="p">)</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">return_class</span><span class="p">,</span> <span class="n">other</span><span class="o">.</span><span class="n">array</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">return_class</span><span class="p">,</span> <span class="n">other</span>
<div class="viewcode-block" id="ParticleProperty.zero"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleProperty.zero">[docs]</a> <span class="k">def</span> <span class="nf">zero</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :returns: an object of the element type (scalar, vector, etc.)</span>
<span class="sd"> with the value 0.</span>
<span class="sd"> :rtype: element type</span>
<span class="sd"> """</span>
<span class="k">pass</span>
</div>
<div class="viewcode-block" id="ParticleProperty.sumOverParticles"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleProperty.sumOverParticles">[docs]</a> <span class="k">def</span> <span class="nf">sumOverParticles</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :returns: the sum of the values for all particles.</span>
<span class="sd"> :rtype: element type</span>
<span class="sd"> """</span>
<span class="k">pass</span>
</div>
<span class="k">def</span> <span class="nf">_arithmetic</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">,</span> <span class="n">op</span><span class="p">,</span> <span class="n">allow_scalar</span><span class="o">=</span><span class="bp">False</span><span class="p">):</span>
<span class="n">a1</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">array</span>
<span class="n">return_class</span><span class="p">,</span> <span class="n">a2</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">_checkCompatibility</span><span class="p">(</span><span class="n">other</span><span class="p">,</span> <span class="n">allow_scalar</span><span class="p">)</span>
<span class="k">if</span> <span class="nb">type</span><span class="p">(</span><span class="n">a2</span><span class="p">)</span> <span class="o">!=</span> <span class="n">N</span><span class="o">.</span><span class="n">ArrayType</span><span class="p">:</span>
<span class="n">a2</span> <span class="o">=</span> <span class="n">N</span><span class="o">.</span><span class="n">array</span><span class="p">([</span><span class="n">a2</span><span class="p">])</span>
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">a1</span><span class="o">.</span><span class="n">shape</span><span class="p">)</span> <span class="o">!=</span> <span class="nb">len</span><span class="p">(</span><span class="n">a2</span><span class="o">.</span><span class="n">shape</span><span class="p">):</span>
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">a1</span><span class="o">.</span><span class="n">shape</span><span class="p">)</span> <span class="o">==</span> <span class="mi">1</span><span class="p">:</span>
<span class="n">a1</span> <span class="o">=</span> <span class="n">a1</span><span class="p">[</span><span class="n">index_expression</span><span class="p">[</span><span class="o">...</span><span class="p">]</span> <span class="o">+</span>
<span class="p">(</span><span class="nb">len</span><span class="p">(</span><span class="n">a2</span><span class="o">.</span><span class="n">shape</span><span class="p">)</span><span class="o">-</span><span class="mi">1</span><span class="p">)</span><span class="o">*</span><span class="n">index_expression</span><span class="p">[</span><span class="n">N</span><span class="o">.</span><span class="n">NewAxis</span><span class="p">]]</span>
<span class="k">else</span><span class="p">:</span>
<span class="n">a2</span> <span class="o">=</span> <span class="n">a2</span><span class="p">[</span><span class="n">index_expression</span><span class="p">[</span><span class="o">...</span><span class="p">]</span> <span class="o">+</span>
<span class="p">(</span><span class="nb">len</span><span class="p">(</span><span class="n">a1</span><span class="o">.</span><span class="n">shape</span><span class="p">)</span><span class="o">-</span><span class="mi">1</span><span class="p">)</span><span class="o">*</span><span class="n">index_expression</span><span class="p">[</span><span class="n">N</span><span class="o">.</span><span class="n">NewAxis</span><span class="p">]]</span>
<span class="k">return</span> <span class="n">return_class</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="n">op</span><span class="p">(</span><span class="n">a1</span><span class="p">,</span> <span class="n">a2</span><span class="p">))</span>
<span class="k">def</span> <span class="nf">__add__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_arithmetic</span><span class="p">(</span><span class="n">other</span><span class="p">,</span> <span class="n">N</span><span class="o">.</span><span class="n">add</span><span class="p">)</span>
<span class="n">__radd__</span> <span class="o">=</span> <span class="n">__add__</span>
<span class="k">def</span> <span class="nf">__sub__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_arithmetic</span><span class="p">(</span><span class="n">other</span><span class="p">,</span> <span class="n">N</span><span class="o">.</span><span class="n">subtract</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">__rsub__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_arithmetic</span><span class="p">(</span><span class="n">other</span><span class="p">,</span> <span class="k">lambda</span> <span class="n">a</span><span class="p">,</span> <span class="n">b</span><span class="p">:</span> <span class="n">N</span><span class="o">.</span><span class="n">subtract</span><span class="p">(</span><span class="n">b</span><span class="p">,</span> <span class="n">a</span><span class="p">))</span>
<span class="k">def</span> <span class="nf">__mul__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_arithmetic</span><span class="p">(</span><span class="n">other</span><span class="p">,</span> <span class="n">N</span><span class="o">.</span><span class="n">multiply</span><span class="p">,</span> <span class="bp">True</span><span class="p">)</span>
<span class="n">__rmul__</span> <span class="o">=</span> <span class="n">__mul__</span>
<span class="k">def</span> <span class="nf">__div__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_arithmetic</span><span class="p">(</span><span class="n">other</span><span class="p">,</span> <span class="n">N</span><span class="o">.</span><span class="n">divide</span><span class="p">,</span> <span class="bp">True</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">__rdiv__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">_arithmetic</span><span class="p">(</span><span class="n">other</span><span class="p">,</span> <span class="k">lambda</span> <span class="n">a</span><span class="p">,</span> <span class="n">b</span><span class="p">:</span> <span class="n">N</span><span class="o">.</span><span class="n">divide</span><span class="p">(</span><span class="n">b</span><span class="p">,</span> <span class="n">a</span><span class="p">),</span> <span class="bp">True</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">__neg__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">return_class</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="o">-</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">__copy__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">memo</span> <span class="o">=</span> <span class="bp">None</span><span class="p">):</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">__class__</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="n">copy</span><span class="o">.</span><span class="n">copy</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">))</span>
<span class="n">__deepcopy__</span> <span class="o">=</span> <span class="n">__copy__</span>
<div class="viewcode-block" id="ParticleProperty.assign"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleProperty.assign">[docs]</a> <span class="k">def</span> <span class="nf">assign</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Copy all values from another compatible ParticleProperty object.</span>
<span class="sd"> :param other: the data source</span>
<span class="sd"> """</span>
<span class="bp">self</span><span class="o">.</span><span class="n">_checkCompatibility</span><span class="p">(</span><span class="n">other</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[:]</span> <span class="o">=</span> <span class="n">other</span><span class="o">.</span><span class="n">array</span><span class="p">[:]</span>
</div>
<div class="viewcode-block" id="ParticleProperty.scaleBy"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleProperty.scaleBy">[docs]</a> <span class="k">def</span> <span class="nf">scaleBy</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">factor</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Multiply all values by a factor</span>
<span class="sd"> :param factor: the scale factor</span>
<span class="sd"> :type factor: float</span>
<span class="sd"> """</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[:]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[:]</span><span class="o">*</span><span class="n">factor</span>
</div>
<div class="viewcode-block" id="ParticleProperty.selectAtoms"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleProperty.selectAtoms">[docs]</a> <span class="k">def</span> <span class="nf">selectAtoms</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">condition</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Return a collection containing all atoms a for which </span>
<span class="sd"> condition(property[a]) is True.</span>
<span class="sd"> :param condition: a test function</span>
<span class="sd"> :type condition: callable</span>
<span class="sd"> """</span>
<span class="kn">from</span> <span class="nn">MMTK.Collections</span> <span class="kn">import</span> <span class="n">Collection</span>
<span class="k">return</span> <span class="n">Collection</span><span class="p">([</span><span class="n">a</span> <span class="k">for</span> <span class="n">a</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="o">.</span><span class="n">atomList</span><span class="p">()</span>
<span class="k">if</span> <span class="n">condition</span><span class="p">(</span><span class="bp">self</span><span class="p">[</span><span class="n">a</span><span class="p">])])</span>
</div></div>
<span class="n">ParticleProperty</span><span class="o">.</span><span class="n">return_class</span> <span class="o">=</span> <span class="n">ParticleProperty</span>
<span class="c">#</span>
<span class="c"># One scalar per particle.</span>
<span class="c">#</span>
<div class="viewcode-block" id="ParticleScalar"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleScalar">[docs]</a><span class="k">class</span> <span class="nc">ParticleScalar</span><span class="p">(</span><span class="n">ParticleProperty</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Scalar property defined for each particle</span>
<span class="sd"> ParticleScalar objects can be added to each other and</span>
<span class="sd"> multiplied with scalars.</span>
<span class="sd"> """</span>
<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="n">data_array</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param universe: the universe for which the values are defined</span>
<span class="sd"> :type universe: :class:`~MMTK.Universe.Universe`</span>
<span class="sd"> :param data_array: the data array containing the values for each</span>
<span class="sd"> particle. If None, a new array containing</span>
<span class="sd"> zeros is created and used. Otherwise, the</span>
<span class="sd"> array myst be of shape (N,), where N is the</span>
<span class="sd"> number of particles in the universe.</span>
<span class="sd"> :type data_array: Scientific.N.array_type</span>
<span class="sd"> """</span>
<span class="n">ParticleProperty</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="mi">0</span><span class="p">)</span>
<span class="k">if</span> <span class="n">data_array</span> <span class="ow">is</span> <span class="bp">None</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">=</span> <span class="n">N</span><span class="o">.</span><span class="n">zeros</span><span class="p">((</span><span class="bp">self</span><span class="o">.</span><span class="n">n</span><span class="p">,),</span> <span class="n">N</span><span class="o">.</span><span class="n">Float</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">=</span> <span class="n">data_array</span>
<span class="k">if</span> <span class="n">data_array</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">!=</span> <span class="bp">self</span><span class="o">.</span><span class="n">n</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Data incompatible with universe'</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">__getitem__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">item</span><span class="p">):</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">item</span><span class="p">,</span> <span class="nb">int</span><span class="p">):</span>
<span class="n">item</span> <span class="o">=</span> <span class="n">item</span><span class="o">.</span><span class="n">index</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">item</span><span class="p">]</span>
<span class="k">def</span> <span class="nf">__setitem__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">item</span><span class="p">,</span> <span class="n">value</span><span class="p">):</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">item</span><span class="p">,</span> <span class="nb">int</span><span class="p">):</span>
<span class="n">item</span> <span class="o">=</span> <span class="n">item</span><span class="o">.</span><span class="n">index</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">item</span><span class="p">]</span> <span class="o">=</span> <span class="n">value</span>
<span class="k">def</span> <span class="nf">zero</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="mf">0.</span>
<div class="viewcode-block" id="ParticleScalar.maximum"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleScalar.maximum">[docs]</a> <span class="k">def</span> <span class="nf">maximum</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :returns: the highest value in the data array particle</span>
<span class="sd"> :rtype: float</span>
<span class="sd"> """</span>
<span class="k">return</span> <span class="n">N</span><span class="o">.</span><span class="n">maximum</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">)</span>
</div>
<div class="viewcode-block" id="ParticleScalar.minimum"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleScalar.minimum">[docs]</a> <span class="k">def</span> <span class="nf">minimum</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :returns: the smallest value in the data array particle</span>
<span class="sd"> :rtype: float</span>
<span class="sd"> """</span>
<span class="k">return</span> <span class="n">N</span><span class="o">.</span><span class="n">minimum</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">)</span>
</div>
<span class="k">def</span> <span class="nf">sumOverParticles</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="n">N</span><span class="o">.</span><span class="n">add</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">)</span>
<div class="viewcode-block" id="ParticleScalar.applyFunction"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleScalar.applyFunction">[docs]</a> <span class="k">def</span> <span class="nf">applyFunction</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">function</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param function: a function that is applied to each data value</span>
<span class="sd"> :returns: a new ParticleScalar object containing the function results</span>
<span class="sd"> """</span>
<span class="k">return</span> <span class="n">ParticleScalar</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="n">function</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">))</span>
</div></div>
<span class="n">ParticleScalar</span><span class="o">.</span><span class="n">return_class</span> <span class="o">=</span> <span class="n">ParticleScalar</span>
<span class="c">#</span>
<span class="c"># One vector per particle.</span>
<span class="c">#</span>
<div class="viewcode-block" id="ParticleVector"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleVector">[docs]</a><span class="k">class</span> <span class="nc">ParticleVector</span><span class="p">(</span><span class="n">ParticleProperty</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Vector property defined for each particle</span>
<span class="sd"> ParticleVector objects can be added to each other and</span>
<span class="sd"> multiplied with scalars or :class:`~MMTK.ParticleProperties.ParticleScalar` objects; all</span>
<span class="sd"> of these operations result in another ParticleVector</span>
<span class="sd"> object. Multiplication with a vector or another ParticleVector object</span>
<span class="sd"> yields a :class:`~MMTK.ParticleProperties.ParticleScalar` object containing the dot products</span>
<span class="sd"> for each particle. Multiplications that treat ParticleVectors</span>
<span class="sd"> as vectors in a 3N-dimensional space are implemented as methods.</span>
<span class="sd"> """</span>
<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="n">data_array</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param universe: the universe for which the values are defined</span>
<span class="sd"> :type universe: :class:`~MMTK.Universe.Universe`</span>
<span class="sd"> :param data_array: the data array containing the values for each</span>
<span class="sd"> particle. If None, a new array containing</span>
<span class="sd"> zeros is created and used. Otherwise, the</span>
<span class="sd"> array myst be of shape (N,3), where N is the</span>
<span class="sd"> number of particles in the universe.</span>
<span class="sd"> :type data_array: Scientific.N.array_type</span>
<span class="sd"> """</span>
<span class="n">ParticleProperty</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="mi">1</span><span class="p">)</span>
<span class="k">if</span> <span class="n">data_array</span> <span class="ow">is</span> <span class="bp">None</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">=</span> <span class="n">N</span><span class="o">.</span><span class="n">zeros</span><span class="p">((</span><span class="bp">self</span><span class="o">.</span><span class="n">n</span><span class="p">,</span> <span class="mi">3</span><span class="p">),</span> <span class="n">N</span><span class="o">.</span><span class="n">Float</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">=</span> <span class="n">data_array</span>
<span class="k">if</span> <span class="n">data_array</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">!=</span> <span class="bp">self</span><span class="o">.</span><span class="n">n</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Data incompatible with universe'</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">__getitem__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">item</span><span class="p">):</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">item</span><span class="p">,</span> <span class="nb">int</span><span class="p">):</span>
<span class="n">item</span> <span class="o">=</span> <span class="n">item</span><span class="o">.</span><span class="n">index</span>
<span class="k">return</span> <span class="n">Vector</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">item</span><span class="p">])</span>
<span class="k">def</span> <span class="nf">__setitem__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">item</span><span class="p">,</span> <span class="n">value</span><span class="p">):</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">item</span><span class="p">,</span> <span class="nb">int</span><span class="p">):</span>
<span class="n">item</span> <span class="o">=</span> <span class="n">item</span><span class="o">.</span><span class="n">index</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">item</span><span class="p">]</span> <span class="o">=</span> <span class="n">value</span><span class="o">.</span><span class="n">array</span>
<span class="k">def</span> <span class="nf">__mul__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="k">if</span> <span class="n">isParticleProperty</span><span class="p">(</span><span class="n">other</span><span class="p">):</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span> <span class="o">!=</span> <span class="n">other</span><span class="o">.</span><span class="n">universe</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Variables are for different universes'</span><span class="p">)</span>
<span class="k">if</span> <span class="n">other</span><span class="o">.</span><span class="n">value_rank</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="k">return</span> <span class="n">ParticleVector</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="o">*</span><span class="n">other</span><span class="o">.</span><span class="n">array</span><span class="p">[:,</span><span class="n">N</span><span class="o">.</span><span class="n">NewAxis</span><span class="p">])</span>
<span class="k">elif</span> <span class="n">other</span><span class="o">.</span><span class="n">value_rank</span> <span class="o">==</span> <span class="mi">1</span><span class="p">:</span>
<span class="k">return</span> <span class="n">ParticleScalar</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span>
<span class="n">N</span><span class="o">.</span><span class="n">add</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">*</span> \
<span class="n">other</span><span class="o">.</span><span class="n">array</span><span class="p">,</span> <span class="o">-</span><span class="mi">1</span><span class="p">))</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">TypeError</span><span class="p">(</span><span class="s">'not yet implemented'</span><span class="p">)</span>
<span class="k">elif</span> <span class="n">isVector</span><span class="p">(</span><span class="n">other</span><span class="p">):</span>
<span class="k">return</span> <span class="n">ParticleScalar</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span>
<span class="n">N</span><span class="o">.</span><span class="n">add</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="o">*</span><span class="n">other</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">N</span><span class="o">.</span><span class="n">NewAxis</span><span class="p">,:],</span>
<span class="o">-</span><span class="mi">1</span><span class="p">))</span>
<span class="k">elif</span> <span class="n">isTensor</span><span class="p">(</span><span class="n">other</span><span class="p">):</span>
<span class="k">raise</span> <span class="ne">TypeError</span><span class="p">(</span><span class="s">'not yet implemented'</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">return</span> <span class="n">ParticleVector</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="o">*</span><span class="n">other</span><span class="p">)</span>
<span class="n">__rmul__</span> <span class="o">=</span> <span class="n">__mul__</span>
<span class="n">_product_with_vector</span> <span class="o">=</span> <span class="n">__mul__</span>
<span class="k">def</span> <span class="nf">zero</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="n">Vector</span><span class="p">(</span><span class="mf">0.</span><span class="p">,</span> <span class="mf">0.</span><span class="p">,</span> <span class="mf">0.</span><span class="p">)</span>
<div class="viewcode-block" id="ParticleVector.length"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleVector.length">[docs]</a> <span class="k">def</span> <span class="nf">length</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :returns: the length (norm) of the vector for each particle</span>
<span class="sd"> :rtype: :class:`~MMTK.ParticleProperties.ParticleScalar`</span>
<span class="sd"> """</span>
<span class="k">return</span> <span class="n">ParticleScalar</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span>
<span class="n">N</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">add</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="o">**</span><span class="mi">2</span><span class="p">,</span>
<span class="o">-</span><span class="mi">1</span><span class="p">)))</span>
</div>
<span class="k">def</span> <span class="nf">sumOverParticles</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="n">Vector</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">add</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">,</span> <span class="mi">0</span><span class="p">))</span>
<div class="viewcode-block" id="ParticleVector.norm"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleVector.norm">[docs]</a> <span class="k">def</span> <span class="nf">norm</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :returns: the norm of the ParticleVector seen as a 3N-dimensional</span>
<span class="sd"> vector</span>
<span class="sd"> :rtype: float</span>
<span class="sd"> """</span>
<span class="k">return</span> <span class="n">N</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">add</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">ravel</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="o">**</span><span class="mi">2</span><span class="p">)))</span></div>
<span class="n">totalNorm</span> <span class="o">=</span> <span class="n">norm</span>
<span class="k">def</span> <span class="nf">scaledToNorm</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">norm</span><span class="p">):</span>
<span class="n">f</span> <span class="o">=</span> <span class="n">norm</span><span class="o">/</span><span class="bp">self</span><span class="o">.</span><span class="n">norm</span><span class="p">()</span>
<span class="k">return</span> <span class="n">ParticleVector</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="n">f</span><span class="o">*</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">)</span>
<div class="viewcode-block" id="ParticleVector.dotProduct"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleVector.dotProduct">[docs]</a> <span class="k">def</span> <span class="nf">dotProduct</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param other: another ParticleVector</span>
<span class="sd"> :type other: :class:`~MMTK.ParticleProperties.ParticleVector`</span>
<span class="sd"> :returns: the dot product with other, treating both operands</span>
<span class="sd"> as 3N-dimensional vectors.</span>
<span class="sd"> """</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span> <span class="o">!=</span> <span class="n">other</span><span class="o">.</span><span class="n">universe</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Variables are for different universes'</span><span class="p">)</span>
<span class="k">return</span> <span class="n">N</span><span class="o">.</span><span class="n">add</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">ravel</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">*</span> <span class="n">other</span><span class="o">.</span><span class="n">array</span><span class="p">))</span>
</div>
<div class="viewcode-block" id="ParticleVector.massWeightedNorm"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleVector.massWeightedNorm">[docs]</a> <span class="k">def</span> <span class="nf">massWeightedNorm</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :returns: the mass-weighted norm of the ParticleVector seen as a</span>
<span class="sd"> 3N-dimensional vector</span>
<span class="sd"> :rtype: float</span>
<span class="sd"> """</span>
<span class="n">m</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="o">.</span><span class="n">masses</span><span class="p">()</span><span class="o">.</span><span class="n">array</span>
<span class="k">return</span> <span class="n">N</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">ravel</span><span class="p">(</span><span class="n">m</span><span class="p">[:,</span> <span class="n">N</span><span class="o">.</span><span class="n">NewAxis</span><span class="p">]</span> <span class="o">*</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="o">**</span><span class="mi">2</span><span class="p">))</span>
<span class="o">/</span> <span class="n">N</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">m</span><span class="p">))</span>
</div>
<span class="k">def</span> <span class="nf">scaledToMassWeightedNorm</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">norm</span><span class="p">):</span>
<span class="n">f</span> <span class="o">=</span> <span class="n">norm</span><span class="o">/</span><span class="bp">self</span><span class="o">.</span><span class="n">massWeightedNorm</span><span class="p">()</span>
<span class="k">return</span> <span class="n">ParticleVector</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="n">f</span><span class="o">*</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">)</span>
<div class="viewcode-block" id="ParticleVector.massWeightedDotProduct"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleVector.massWeightedDotProduct">[docs]</a> <span class="k">def</span> <span class="nf">massWeightedDotProduct</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param other: another ParticleVector</span>
<span class="sd"> :type other: :class:`~MMTK.ParticleProperties.ParticleVector`</span>
<span class="sd"> :returns: the mass-weighted dot product with other treating both</span>
<span class="sd"> operands as 3N-dimensional vectors</span>
<span class="sd"> :rtype: float</span>
<span class="sd"> """</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span> <span class="o">!=</span> <span class="n">other</span><span class="o">.</span><span class="n">universe</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Variables are for different universes'</span><span class="p">)</span>
<span class="n">m</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="o">.</span><span class="n">masses</span><span class="p">()</span><span class="o">.</span><span class="n">array</span>
<span class="k">return</span> <span class="n">N</span><span class="o">.</span><span class="n">add</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">ravel</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">*</span> <span class="n">other</span><span class="o">.</span><span class="n">array</span> <span class="o">*</span> \
<span class="n">m</span><span class="p">[:,</span> <span class="n">N</span><span class="o">.</span><span class="n">NewAxis</span><span class="p">]))</span>
</div>
<div class="viewcode-block" id="ParticleVector.dyadicProduct"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleVector.dyadicProduct">[docs]</a> <span class="k">def</span> <span class="nf">dyadicProduct</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param other: another ParticleVector</span>
<span class="sd"> :type other: :class:`~MMTK.ParticleProperties.ParticleVector`</span>
<span class="sd"> :returns: the dyadic product with other</span>
<span class="sd"> :rtype: :class:`~MMTK.ParticleProperties.ParticleTensor`</span>
<span class="sd"> """</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span> <span class="o">!=</span> <span class="n">other</span><span class="o">.</span><span class="n">universe</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Variables are for different universes'</span><span class="p">)</span>
<span class="k">return</span> <span class="n">ParticleTensor</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[:,</span> <span class="p">:,</span> <span class="n">N</span><span class="o">.</span><span class="n">NewAxis</span><span class="p">]</span> <span class="o">*</span> \
<span class="n">other</span><span class="o">.</span><span class="n">array</span><span class="p">[:,</span> <span class="n">N</span><span class="o">.</span><span class="n">NewAxis</span><span class="p">,</span> <span class="p">:])</span>
</div></div>
<span class="n">ParticleVector</span><span class="o">.</span><span class="n">return_class</span> <span class="o">=</span> <span class="n">ParticleVector</span>
<span class="c">#</span>
<span class="c"># Configuration variables: ParticleVector plus universe parameters</span>
<span class="c">#</span>
<div class="viewcode-block" id="Configuration"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.Configuration">[docs]</a><span class="k">class</span> <span class="nc">Configuration</span><span class="p">(</span><span class="n">ParticleVector</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Configuration of a universe</span>
<span class="sd"> Configuration instances represent a configuration of a universe,</span>
<span class="sd"> consisting of positions for all atoms (like in a ParticleVector) plus</span>
<span class="sd"> the geometry of the universe itself, e.g. the cell shape for</span>
<span class="sd"> periodic universes.</span>
<span class="sd"> """</span>
<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="n">data_array</span><span class="o">=</span><span class="bp">None</span><span class="p">,</span> <span class="n">cell</span> <span class="o">=</span> <span class="bp">None</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param universe: the universe for which the values are defined</span>
<span class="sd"> :type universe: :class:`~MMTK.Universe.Universe`</span>
<span class="sd"> :param data_array: the data array containing the values for each</span>
<span class="sd"> particle. If None, a new array containing</span>
<span class="sd"> zeros is created and used. Otherwise, the</span>
<span class="sd"> array myst be of shape (N,3), where N is the</span>
<span class="sd"> number of particles in the universe.</span>
<span class="sd"> :type data_array: Scientific.N.array_type</span>
<span class="sd"> :param cell: the cell parameters of the universe,</span>
<span class="sd"> i.e. the return value of universe.cellParameters()</span>
<span class="sd"> """</span>
<span class="n">ParticleVector</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="n">data_array</span><span class="p">)</span>
<span class="k">if</span> <span class="n">cell</span> <span class="ow">is</span> <span class="bp">None</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">cell_parameters</span> <span class="o">=</span> <span class="n">universe</span><span class="o">.</span><span class="n">cellParameters</span><span class="p">()</span>
<span class="k">else</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">cell_parameters</span> <span class="o">=</span> <span class="n">cell</span>
<span class="k">def</span> <span class="nf">__add__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="n">value</span> <span class="o">=</span> <span class="n">ParticleVector</span><span class="o">.</span><span class="n">__add__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">)</span>
<span class="k">return</span> <span class="n">Configuration</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="n">value</span><span class="o">.</span><span class="n">array</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">cell_parameters</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">__sub__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="n">value</span> <span class="o">=</span> <span class="n">ParticleVector</span><span class="o">.</span><span class="n">__sub__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">)</span>
<span class="k">return</span> <span class="n">Configuration</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="n">value</span><span class="o">.</span><span class="n">array</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">cell_parameters</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">__copy__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">memo</span> <span class="o">=</span> <span class="bp">None</span><span class="p">):</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">__class__</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="n">copy</span><span class="o">.</span><span class="n">copy</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">),</span>
<span class="n">copy</span><span class="o">.</span><span class="n">copy</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">cell_parameters</span><span class="p">))</span>
<span class="n">__deepcopy__</span> <span class="o">=</span> <span class="n">__copy__</span>
<span class="k">def</span> <span class="nf">hasValidPositions</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="n">N</span><span class="o">.</span><span class="n">logical_and</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">ravel</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">less</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">,</span>
<span class="n">Utility</span><span class="o">.</span><span class="n">undefined_limit</span><span class="p">)))</span>
<span class="k">def</span> <span class="nf">convertToBoxCoordinates</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="n">array</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="o">.</span><span class="n">_realToBoxPointArray</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">,</span>
<span class="bp">self</span><span class="o">.</span><span class="n">cell_parameters</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[:]</span> <span class="o">=</span> <span class="n">array</span>
<span class="k">def</span> <span class="nf">convertFromBoxCoordinates</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="n">array</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="o">.</span><span class="n">_boxToRealPointArray</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">,</span>
<span class="bp">self</span><span class="o">.</span><span class="n">cell_parameters</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[:]</span> <span class="o">=</span> <span class="n">array</span>
<span class="c">#</span>
<span class="c"># One tensor per particle.</span>
<span class="c">#</span></div>
<div class="viewcode-block" id="ParticleTensor"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.ParticleTensor">[docs]</a><span class="k">class</span> <span class="nc">ParticleTensor</span><span class="p">(</span><span class="n">ParticleProperty</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> Rank-2 tensor property defined for each particle</span>
<span class="sd"> ParticleTensor objects can be added to each other and</span>
<span class="sd"> multiplied with scalars or :class:`~MMTK.ParticleProperties.ParticleScalar` objects; all</span>
<span class="sd"> of these operations result in another ParticleTensor object.</span>
<span class="sd"> """</span>
<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="n">data_array</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param universe: the universe for which the values are defined</span>
<span class="sd"> :type universe: :class:`~MMTK.Universe.Universe`</span>
<span class="sd"> :param data_array: the data array containing the values for each</span>
<span class="sd"> particle. If None, a new array containing</span>
<span class="sd"> zeros is created and used. Otherwise, the</span>
<span class="sd"> array myst be of shape (N,3,3), where N is the</span>
<span class="sd"> number of particles in the universe.</span>
<span class="sd"> :type data_array: Scientific.N.array_type</span>
<span class="sd"> """</span>
<span class="n">ParticleProperty</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="mi">2</span><span class="p">)</span>
<span class="k">if</span> <span class="n">data_array</span> <span class="ow">is</span> <span class="bp">None</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">=</span> <span class="n">N</span><span class="o">.</span><span class="n">zeros</span><span class="p">((</span><span class="bp">self</span><span class="o">.</span><span class="n">n</span><span class="p">,</span> <span class="mi">3</span><span class="p">,</span> <span class="mi">3</span><span class="p">),</span> <span class="n">N</span><span class="o">.</span><span class="n">Float</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">=</span> <span class="n">data_array</span>
<span class="k">if</span> <span class="n">data_array</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">!=</span> <span class="bp">self</span><span class="o">.</span><span class="n">n</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Data incompatible with universe'</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">__getitem__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">item</span><span class="p">):</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">item</span><span class="p">,</span> <span class="nb">int</span><span class="p">):</span>
<span class="n">item</span> <span class="o">=</span> <span class="n">item</span><span class="o">.</span><span class="n">index</span>
<span class="k">return</span> <span class="n">Tensor</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">item</span><span class="p">])</span>
<span class="k">def</span> <span class="nf">__setitem__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">item</span><span class="p">,</span> <span class="n">value</span><span class="p">):</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">item</span><span class="p">,</span> <span class="nb">int</span><span class="p">):</span>
<span class="n">item</span> <span class="o">=</span> <span class="n">item</span><span class="o">.</span><span class="n">index</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">item</span><span class="p">]</span> <span class="o">=</span> <span class="n">value</span><span class="o">.</span><span class="n">array</span>
<span class="k">def</span> <span class="nf">__mul__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="k">if</span> <span class="n">isParticleProperty</span><span class="p">(</span><span class="n">other</span><span class="p">):</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span> <span class="o">!=</span> <span class="n">other</span><span class="o">.</span><span class="n">universe</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Variables are for different universes'</span><span class="p">)</span>
<span class="k">if</span> <span class="n">other</span><span class="o">.</span><span class="n">value_rank</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="k">return</span> <span class="n">ParticleTensor</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="o">*</span><span class="n">other</span><span class="o">.</span><span class="n">array</span><span class="p">[:,</span>
<span class="n">N</span><span class="o">.</span><span class="n">NewAxis</span><span class="p">,</span>
<span class="n">N</span><span class="o">.</span><span class="n">NewAxis</span><span class="p">])</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">TypeError</span><span class="p">(</span><span class="s">'not yet implemented'</span><span class="p">)</span>
<span class="k">elif</span> <span class="n">isVector</span><span class="p">(</span><span class="n">other</span><span class="p">):</span>
<span class="k">raise</span> <span class="ne">TypeError</span><span class="p">(</span><span class="s">'not yet implemented'</span><span class="p">)</span>
<span class="k">elif</span> <span class="n">isTensor</span><span class="p">(</span><span class="n">other</span><span class="p">):</span>
<span class="k">raise</span> <span class="ne">TypeError</span><span class="p">(</span><span class="s">'not yet implemented'</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">return</span> <span class="n">ParticleTensor</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="o">*</span><span class="n">other</span><span class="p">)</span>
<span class="n">__rmul__</span> <span class="o">=</span> <span class="n">__mul__</span>
<span class="k">def</span> <span class="nf">zero</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="n">Tensor</span><span class="p">([[</span><span class="mf">0.</span><span class="p">,</span> <span class="mf">0.</span><span class="p">,</span> <span class="mf">0.</span><span class="p">],</span> <span class="p">[</span><span class="mf">0.</span><span class="p">,</span> <span class="mf">0.</span><span class="p">,</span> <span class="mf">0.</span><span class="p">],</span> <span class="p">[</span><span class="mf">0.</span><span class="p">,</span> <span class="mf">0.</span><span class="p">,</span> <span class="mf">0.</span><span class="p">]])</span>
<span class="k">def</span> <span class="nf">sumOverParticles</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="n">Tensor</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">add</span><span class="o">.</span><span class="n">reduce</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">,</span> <span class="mi">0</span><span class="p">))</span>
<span class="k">def</span> <span class="nf">trace</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="n">ParticleScalar</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[:,</span> <span class="mi">0</span><span class="p">,</span> <span class="mi">0</span><span class="p">]</span> <span class="o">+</span> <span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[:,</span> <span class="mi">1</span><span class="p">,</span> <span class="mi">1</span><span class="p">]</span>
<span class="o">+</span> <span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[:,</span> <span class="mi">2</span><span class="p">,</span> <span class="mi">2</span><span class="p">])</span>
</div>
<span class="n">ParticleTensor</span><span class="o">.</span><span class="n">return_class</span> <span class="o">=</span> <span class="n">ParticleTensor</span>
<span class="c">#</span>
<span class="c"># One tensor per pair, symmetric.</span>
<span class="c">#</span>
<span class="k">class</span> <span class="nc">SymmetricPairTensor</span><span class="p">(</span><span class="n">ParticleProperty</span><span class="p">):</span>
<span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="n">data_array</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param universe: the universe for which the values are defined</span>
<span class="sd"> :type universe: :class:`~MMTK.Universe.Universe`</span>
<span class="sd"> :param data_array: the data array containing the values for each</span>
<span class="sd"> particle. If None, a new array containing</span>
<span class="sd"> zeros is created and used. Otherwise, the</span>
<span class="sd"> array myst be of shape (N,3,N,3), where N is the</span>
<span class="sd"> number of particles in the universe.</span>
<span class="sd"> :type data_array: Scientific.N.array_type</span>
<span class="sd"> """</span>
<span class="n">ParticleProperty</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">universe</span><span class="p">,</span> <span class="mi">2</span><span class="p">,</span> <span class="mi">2</span><span class="p">)</span>
<span class="k">if</span> <span class="n">data_array</span> <span class="ow">is</span> <span class="bp">None</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">=</span> <span class="n">N</span><span class="o">.</span><span class="n">zeros</span><span class="p">((</span><span class="bp">self</span><span class="o">.</span><span class="n">n</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">n</span><span class="p">,</span><span class="mi">3</span><span class="p">),</span> <span class="n">N</span><span class="o">.</span><span class="n">Float</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span> <span class="o">=</span> <span class="n">data_array</span>
<span class="k">if</span> <span class="n">data_array</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">!=</span> <span class="bp">self</span><span class="o">.</span><span class="n">n</span> <span class="ow">or</span> \
<span class="n">data_array</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span> <span class="o">!=</span> <span class="bp">self</span><span class="o">.</span><span class="n">n</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Data incompatible with universe'</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">symmetrized</span> <span class="o">=</span> <span class="bp">False</span>
<span class="k">def</span> <span class="nf">__getitem__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">item</span><span class="p">):</span>
<span class="n">i1</span><span class="p">,</span> <span class="n">i2</span> <span class="o">=</span> <span class="n">item</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">i1</span><span class="p">,</span> <span class="nb">int</span><span class="p">):</span>
<span class="n">i1</span> <span class="o">=</span> <span class="n">i1</span><span class="o">.</span><span class="n">index</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">i2</span><span class="p">,</span> <span class="nb">int</span><span class="p">):</span>
<span class="n">i2</span> <span class="o">=</span> <span class="n">i2</span><span class="o">.</span><span class="n">index</span>
<span class="k">if</span> <span class="n">i1</span> <span class="o">></span> <span class="n">i2</span><span class="p">:</span>
<span class="n">i1</span><span class="p">,</span> <span class="n">i2</span> <span class="o">=</span> <span class="n">i2</span><span class="p">,</span> <span class="n">i1</span>
<span class="k">return</span> <span class="n">Tensor</span><span class="p">(</span><span class="n">N</span><span class="o">.</span><span class="n">transpose</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">i1</span><span class="p">,:,</span><span class="n">i2</span><span class="p">,:]))</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">return</span> <span class="n">Tensor</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">i1</span><span class="p">,:,</span><span class="n">i2</span><span class="p">,:])</span>
<span class="k">def</span> <span class="nf">__setitem__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">item</span><span class="p">,</span> <span class="n">value</span><span class="p">):</span>
<span class="n">i1</span><span class="p">,</span> <span class="n">i2</span> <span class="o">=</span> <span class="n">item</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">i1</span><span class="p">,</span> <span class="nb">int</span><span class="p">):</span>
<span class="n">i1</span> <span class="o">=</span> <span class="n">i1</span><span class="o">.</span><span class="n">index</span>
<span class="k">if</span> <span class="ow">not</span> <span class="nb">isinstance</span><span class="p">(</span><span class="n">i2</span><span class="p">,</span> <span class="nb">int</span><span class="p">):</span>
<span class="n">i2</span> <span class="o">=</span> <span class="n">i2</span><span class="o">.</span><span class="n">index</span>
<span class="k">if</span> <span class="n">i1</span> <span class="o">></span> <span class="n">i2</span><span class="p">:</span>
<span class="n">i1</span><span class="p">,</span> <span class="n">i2</span> <span class="o">=</span> <span class="n">i2</span><span class="p">,</span> <span class="n">i1</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">i1</span><span class="p">,:,</span><span class="n">i2</span><span class="p">,:]</span> <span class="o">=</span> <span class="n">value</span><span class="o">.</span><span class="n">transpose</span><span class="p">()</span><span class="o">.</span><span class="n">array</span>
<span class="k">else</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">[</span><span class="n">i1</span><span class="p">,:,</span><span class="n">i2</span><span class="p">,:]</span> <span class="o">=</span> <span class="n">value</span><span class="o">.</span><span class="n">array</span>
<span class="k">def</span> <span class="nf">zero</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">return</span> <span class="n">Tensor</span><span class="p">(</span><span class="mi">3</span><span class="o">*</span><span class="p">[[</span><span class="mf">0.</span><span class="p">,</span> <span class="mf">0.</span><span class="p">,</span> <span class="mf">0.</span><span class="p">]])</span>
<span class="k">def</span> <span class="nf">symmetrize</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">if</span> <span class="ow">not</span> <span class="bp">self</span><span class="o">.</span><span class="n">symmetrized</span><span class="p">:</span>
<span class="n">a</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">array</span>
<span class="n">n</span> <span class="o">=</span> <span class="n">a</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span>
<span class="n">a</span><span class="o">.</span><span class="n">shape</span> <span class="o">=</span> <span class="p">(</span><span class="mi">3</span><span class="o">*</span><span class="n">n</span><span class="p">,</span> <span class="mi">3</span><span class="o">*</span><span class="n">n</span><span class="p">)</span>
<span class="n">nn</span> <span class="o">=</span> <span class="mi">3</span><span class="o">*</span><span class="n">n</span>
<span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">nn</span><span class="p">):</span>
<span class="k">for</span> <span class="n">j</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">i</span><span class="o">+</span><span class="mi">1</span><span class="p">,</span> <span class="n">nn</span><span class="p">):</span>
<span class="n">a</span><span class="p">[</span><span class="n">j</span><span class="p">,</span><span class="n">i</span><span class="p">]</span> <span class="o">=</span> <span class="n">a</span><span class="p">[</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">]</span>
<span class="n">a</span><span class="o">.</span><span class="n">shape</span> <span class="o">=</span> <span class="p">(</span><span class="n">n</span><span class="p">,</span> <span class="mi">3</span><span class="p">,</span> <span class="n">n</span><span class="p">,</span> <span class="mi">3</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">symmetrized</span> <span class="o">=</span> <span class="bp">True</span>
<span class="k">def</span> <span class="nf">__mul__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">other</span><span class="p">):</span>
<span class="bp">self</span><span class="o">.</span><span class="n">symmetrize</span><span class="p">()</span>
<span class="k">if</span> <span class="n">isParticleProperty</span><span class="p">(</span><span class="n">other</span><span class="p">):</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">universe</span> <span class="o">!=</span> <span class="n">other</span><span class="o">.</span><span class="n">universe</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s">'Variables are for different universes'</span><span class="p">)</span>
<span class="k">if</span> <span class="n">other</span><span class="o">.</span><span class="n">value_rank</span> <span class="o">==</span> <span class="mi">1</span><span class="p">:</span>
<span class="n">n</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="o">.</span><span class="n">shape</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span>
<span class="n">sa</span> <span class="o">=</span> <span class="n">N</span><span class="o">.</span><span class="n">reshape</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">array</span><span class="p">,</span> <span class="p">(</span><span class="n">n</span><span class="p">,</span> <span class="mi">3</span><span class="p">,</span> <span class="mi">3</span><span class="o">*</span><span class="n">n</span><span class="p">))</span>
<span class="n">oa</span> <span class="o">=</span> <span class="n">N</span><span class="o">.</span><span class="n">reshape</span><span class="p">(</span><span class="n">other</span><span class="o">.</span><span class="n">array</span><span class="p">,</span> <span class="p">(</span><span class="mi">3</span><span class="o">*</span><span class="n">n</span><span class="p">,</span> <span class="p">))</span>
<span class="k">return</span> <span class="n">ParticleVector</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">universe</span><span class="p">,</span> <span class="n">N</span><span class="o">.</span><span class="n">dot</span><span class="p">(</span><span class="n">sa</span><span class="p">,</span> <span class="n">oa</span><span class="p">))</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">TypeError</span><span class="p">(</span><span class="s">'not yet implemented'</span><span class="p">)</span>
<span class="n">SymmetricPairTensor</span><span class="o">.</span><span class="n">return_class</span> <span class="o">=</span> <span class="n">SymmetricPairTensor</span>
<span class="c">#</span>
<span class="c"># Type check function</span>
<span class="c">#</span>
<div class="viewcode-block" id="isParticleProperty"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.isParticleProperty">[docs]</a><span class="k">def</span> <span class="nf">isParticleProperty</span><span class="p">(</span><span class="nb">object</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param object: any object</span>
<span class="sd"> :returns: True if object is a :class:`~MMTK.ParticleProperties.ParticleProperty`</span>
<span class="sd"> :rtype: bool</span>
<span class="sd"> """</span>
<span class="k">return</span> <span class="nb">isinstance</span><span class="p">(</span><span class="nb">object</span><span class="p">,</span> <span class="n">ParticleProperty</span><span class="p">)</span>
</div>
<div class="viewcode-block" id="isConfiguration"><a class="viewcode-back" href="../../modules.html#MMTK.ParticleProperties.isConfiguration">[docs]</a><span class="k">def</span> <span class="nf">isConfiguration</span><span class="p">(</span><span class="nb">object</span><span class="p">):</span>
<span class="sd">"""</span>
<span class="sd"> :param object: any object</span>
<span class="sd"> :returns: True if object is a :class:`~MMTK.ParticleProperties.Configuration`</span>
<span class="sd"> :rtype: bool</span>
<span class="sd"> """</span>
<span class="k">return</span> <span class="nb">isinstance</span><span class="p">(</span><span class="nb">object</span><span class="p">,</span> <span class="n">Configuration</span><span class="p">)</span></div>
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