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<h1>Source code for p4util.optproc</h1><div class="highlight"><pre>
<span class="c">#</span>
<span class="c">#@BEGIN LICENSE</span>
<span class="c">#</span>
<span class="c"># PSI4: an ab initio quantum chemistry software package</span>
<span class="c">#</span>
<span class="c"># This program is free software; you can redistribute it and/or modify</span>
<span class="c"># it under the terms of the GNU General Public License as published by</span>
<span class="c"># the Free Software Foundation; either version 2 of the License, or</span>
<span class="c"># (at your option) any later version.</span>
<span class="c">#</span>
<span class="c"># This program is distributed in the hope that it will be useful,</span>
<span class="c"># but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<span class="c"># MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<span class="c"># GNU General Public License for more details.</span>
<span class="c">#</span>
<span class="c"># You should have received a copy of the GNU General Public License along</span>
<span class="c"># with this program; if not, write to the Free Software Foundation, Inc.,</span>
<span class="c"># 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.</span>
<span class="c">#</span>
<span class="c">#@END LICENSE</span>
<span class="c">#</span>
<span class="sd">r"""Module to provide mechanism to store and restore option states in driver.</span>
<span class="sd">"""</span>
<span class="kn">import</span> <span class="nn">sys</span>
<span class="c">#CUimport psi4</span>
<span class="kn">from</span> <span class="nn">p4xcpt</span> <span class="kn">import</span> <span class="o">*</span> <span class="c">#CU</span>
<div class="viewcode-block" id="OptionState"><a class="viewcode-back" href="../../autodoc_driver.html#p4util.optproc.OptionState">[docs]</a><span class="k">class</span> <span class="nc">OptionState</span><span class="p">(</span><span class="nb">object</span><span class="p">):</span>
<span class="sd">"""Class to store the state of a single *option*. If *module* given, the *option*</span>
<span class="sd"> value and has_changed value is stored for global, local to *module*, and used by</span>
<span class="sd"> *module* scopes; otherwise (used for BASIS keywords), only global scope is stored.</span>
<span class="sd"> Class can store, print, and restore option values. ::</span>
<span class="sd"> >>> OptionState('SCF_TYPE', 'SCF')</span>
<span class="sd"> >>> print(OptionState('DF_BASIS_MP2'))</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">option</span><span class="p">,</span> <span class="n">module</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
<span class="bp">self</span><span class="o">.</span><span class="n">option</span> <span class="o">=</span> <span class="n">option</span><span class="o">.</span><span class="n">upper</span><span class="p">()</span>
<span class="k">if</span> <span class="n">module</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">module</span> <span class="o">=</span> <span class="n">module</span><span class="o">.</span><span class="n">upper</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">module</span> <span class="o">=</span> <span class="bp">None</span>
<span class="bp">self</span><span class="o">.</span><span class="n">value_global</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">get_global_option</span><span class="p">(</span><span class="n">option</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">haschanged_global</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">has_global_option_changed</span><span class="p">(</span><span class="n">option</span><span class="p">)</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">module</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">value_local</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">get_local_option</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">module</span><span class="p">,</span> <span class="n">option</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">haschanged_local</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">has_local_option_changed</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">module</span><span class="p">,</span> <span class="n">option</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">value_used</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">get_option</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">module</span><span class="p">,</span> <span class="n">option</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">haschanged_used</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">has_option_changed</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">module</span><span class="p">,</span> <span class="n">option</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">value_local</span> <span class="o">=</span> <span class="bp">None</span>
<span class="bp">self</span><span class="o">.</span><span class="n">haschanged_local</span> <span class="o">=</span> <span class="bp">None</span>
<span class="bp">self</span><span class="o">.</span><span class="n">value_used</span> <span class="o">=</span> <span class="bp">None</span>
<span class="bp">self</span><span class="o">.</span><span class="n">haschanged_used</span> <span class="o">=</span> <span class="bp">None</span>
<span class="k">def</span> <span class="nf">__str__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="n">text</span> <span class="o">=</span> <span class="s">''</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">module</span><span class="p">:</span>
<span class="n">text</span> <span class="o">+=</span> <span class="s">""" ==> </span><span class="si">%s</span><span class="s"> Option in Module </span><span class="si">%s</span><span class="s"> <==</span><span class="se">\n\n</span><span class="s">"""</span> <span class="o">%</span> <span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">option</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">module</span><span class="p">)</span>
<span class="n">text</span> <span class="o">+=</span> <span class="s">""" Global (has changed?) value: </span><span class="si">%7s</span><span class="s"> </span><span class="si">%s</span><span class="se">\n</span><span class="s">"""</span> <span class="o">%</span> <span class="p">(</span><span class="s">'('</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">haschanged_global</span><span class="p">)</span> <span class="o">+</span> <span class="s">')'</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">value_global</span><span class="p">)</span>
<span class="n">text</span> <span class="o">+=</span> <span class="s">""" Local (has changed?) value: </span><span class="si">%7s</span><span class="s"> </span><span class="si">%s</span><span class="se">\n</span><span class="s">"""</span> <span class="o">%</span> <span class="p">(</span><span class="s">'('</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">haschanged_local</span><span class="p">)</span> <span class="o">+</span> <span class="s">')'</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">value_local</span><span class="p">)</span>
<span class="n">text</span> <span class="o">+=</span> <span class="s">""" Used (has changed?) value: </span><span class="si">%7s</span><span class="s"> </span><span class="si">%s</span><span class="se">\n</span><span class="s">"""</span> <span class="o">%</span> <span class="p">(</span><span class="s">'('</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">haschanged_used</span><span class="p">)</span> <span class="o">+</span> <span class="s">')'</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">value_used</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="n">text</span> <span class="o">+=</span> <span class="s">""" ==> </span><span class="si">%s</span><span class="s"> Option in Global Scope <==</span><span class="se">\n\n</span><span class="s">"""</span> <span class="o">%</span> <span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">option</span><span class="p">)</span>
<span class="n">text</span> <span class="o">+=</span> <span class="s">""" Global (has changed?) value: </span><span class="si">%7s</span><span class="s"> </span><span class="si">%s</span><span class="se">\n</span><span class="s">"""</span> <span class="o">%</span> <span class="p">(</span><span class="s">'('</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">haschanged_global</span><span class="p">)</span> <span class="o">+</span> <span class="s">')'</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">value_global</span><span class="p">)</span>
<span class="n">text</span> <span class="o">+=</span> <span class="s">"""</span><span class="se">\n</span><span class="s">"""</span>
<span class="k">return</span> <span class="n">text</span>
<div class="viewcode-block" id="OptionState.restore"><a class="viewcode-back" href="../../autodoc_driver.html#p4util.optproc.OptionState.restore">[docs]</a> <span class="k">def</span> <span class="nf">restore</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="n">psi4</span><span class="o">.</span><span class="n">set_global_option</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">option</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">value_global</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">haschanged_global</span><span class="p">:</span>
<span class="n">psi4</span><span class="o">.</span><span class="n">revoke_global_option_changed</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">option</span><span class="p">)</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">module</span><span class="p">:</span>
<span class="n">psi4</span><span class="o">.</span><span class="n">set_local_option</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">module</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">option</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">value_local</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">haschanged_local</span><span class="p">:</span>
<span class="n">psi4</span><span class="o">.</span><span class="n">revoke_local_option_changed</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">module</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">option</span><span class="p">)</span>
</div></div>
<div class="viewcode-block" id="OptionsState"><a class="viewcode-back" href="../../autodoc_driver.html#p4util.optproc.OptionsState">[docs]</a><span class="k">class</span> <span class="nc">OptionsState</span><span class="p">(</span><span class="nb">object</span><span class="p">):</span>
<span class="sd">"""Class to contain multiple :py:func:`~optproc.OptionsState` objects.</span>
<span class="sd"> Used in python driver functions to collect several options before altering</span>
<span class="sd"> them, then restoring before function return. ::</span>
<span class="sd"> >>> optstash = OptionsState(</span>
<span class="sd"> ['SCF', 'DFT_FUNCTIONAL'],</span>
<span class="sd"> ['DF_BASIS_SCF'],</span>
<span class="sd"> ['SCF', 'SCF_TYPE'],</span>
<span class="sd"> ['SCF', 'REFERENCE'])</span>
<span class="sd"> >>> print(optstash)</span>
<span class="sd"> >>> optstash.restore()</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="o">*</span><span class="n">largs</span><span class="p">):</span>
<span class="bp">self</span><span class="o">.</span><span class="n">data</span> <span class="o">=</span> <span class="p">[]</span>
<span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="n">largs</span><span class="p">:</span>
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">item</span><span class="p">)</span> <span class="o">==</span> <span class="mi">2</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">data</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">OptionState</span><span class="p">(</span><span class="n">item</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span> <span class="n">item</span><span class="p">[</span><span class="mi">0</span><span class="p">]))</span>
<span class="k">elif</span> <span class="nb">len</span><span class="p">(</span><span class="n">item</span><span class="p">)</span> <span class="o">==</span> <span class="mi">1</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">data</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">OptionState</span><span class="p">(</span><span class="n">item</span><span class="p">[</span><span class="mi">0</span><span class="p">]))</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">raise</span> <span class="n">ValidationError</span><span class="p">(</span><span class="s">'Each argument to OptionsState should be an array, the first element of which is the module scope and the second element of which is the module name. Bad argument: </span><span class="si">%s</span><span class="s">'</span> <span class="o">%</span> <span class="p">(</span><span class="n">item</span><span class="p">))</span>
<span class="k">def</span> <span class="nf">__str__</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="n">text</span> <span class="o">=</span> <span class="s">''</span>
<span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">data</span><span class="p">:</span>
<span class="n">text</span> <span class="o">+=</span> <span class="nb">str</span><span class="p">(</span><span class="n">item</span><span class="p">)</span>
<span class="k">return</span> <span class="n">text</span>
<div class="viewcode-block" id="OptionsState.restore"><a class="viewcode-back" href="../../autodoc_driver.html#p4util.optproc.OptionsState.restore">[docs]</a> <span class="k">def</span> <span class="nf">restore</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">data</span><span class="p">:</span>
<span class="n">item</span><span class="o">.</span><span class="n">restore</span><span class="p">()</span>
</pre></div></div></div>
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