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 <span id="projectnumber">1.4.1</span>
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<div id="projectbrief">Software for calculating X-ray and Neutron Scattering Intensities from Molecular Dynamics Trajectories using Massively Parrallel Computers</div>
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<div class="title">center_of_mass.hpp</div> </div>
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<a href="center__of__mass_8hpp.html">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001
<a name="l00009"></a>00009 <span class="preprocessor">#ifndef SAMPLE__CENTER_OF_MASS_HPP_</span>
<a name="l00010"></a>00010 <span class="preprocessor"></span><span class="preprocessor">#define SAMPLE__CENTER_OF_MASS_HPP_</span>
<a name="l00011"></a>00011 <span class="preprocessor"></span>
<a name="l00012"></a>00012 <span class="comment">// common header</span>
<a name="l00013"></a>00013 <span class="preprocessor">#include "<a class="code" href="common_8hpp.html" title="The content of this file is included by any other file within the project.">common.hpp</a>"</span>
<a name="l00014"></a>00014
<a name="l00015"></a>00015 <span class="comment">// other headers</span>
<a name="l00016"></a>00016 <span class="preprocessor">#include "<a class="code" href="atoms_8hpp.html" title="This file contains a class which defines an atom group, i.e.">sample/atoms.hpp</a>"</span>
<a name="l00017"></a>00017 <span class="preprocessor">#include "<a class="code" href="atomselection_8hpp.html" title="This file contains a class which defines different types of atomselections.">sample/atomselection.hpp</a>"</span>
<a name="l00018"></a>00018 <span class="preprocessor">#include "<a class="code" href="coor3d_8hpp.html" title="This file contains definitions for coordinate vector types for different coordinate systems...">math/coor3d.hpp</a>"</span>
<a name="l00019"></a>00019 <span class="preprocessor">#include "<a class="code" href="coordinate__set_8hpp.html" title="This file contains a class which defines coordinates based on a coordinate system.">sample/coordinate_set.hpp</a>"</span>
<a name="l00020"></a>00020 <span class="preprocessor">#include "<a class="code" href="frame_8hpp.html" title="This file contains a class which defines the contents of a generic frame.">sample/frame.hpp</a>"</span>
<a name="l00021"></a>00021
<a name="l00025"></a><a class="code" href="class_center_of_mass.html">00025</a> <span class="keyword">class </span><a class="code" href="class_center_of_mass.html" title="Helper class which takes Atoms and a Coordinate set and returns a cartesian coordinate.">CenterOfMass</a> {
<a name="l00026"></a>00026 <a class="code" href="class_cartesian_coor3_d.html" title="Type class which represents coordinates in cartesian space.">CartesianCoor3D</a> m_center;
<a name="l00027"></a>00027 <span class="keyword">public</span>:
<a name="l00028"></a>00028 <a class="code" href="class_center_of_mass.html#ae1b3e949a1f523afa32acaf58f1dabfe">CenterOfMass</a>(<a class="code" href="class_atoms.html" title="Type class which represents a structure and manages atom selections.">Atoms</a>& atoms, <a class="code" href="class_coordinate_set.html" title="A set of coordinates with an associated representation.">CoordinateSet</a>& cs, <a class="code" href="class_i_atomselection.html" title="Interface for atom selections.">IAtomselection</a>* pcs_selection, <a class="code" href="class_i_atomselection.html" title="Interface for atom selections.">IAtomselection</a>* pcofm_selection);
<a name="l00029"></a>00029 <a class="code" href="class_center_of_mass.html#ae1b3e949a1f523afa32acaf58f1dabfe">CenterOfMass</a>(<a class="code" href="class_atoms.html" title="Type class which represents a structure and manages atom selections.">Atoms</a>& atoms,<a class="code" href="class_frame.html" title="Stores Frame information and resembles the trajectory data.">Frame</a>& frame,<a class="code" href="class_i_atomselection.html" title="Interface for atom selections.">IAtomselection</a>* pselection);
<a name="l00030"></a>00030 <a class="code" href="class_center_of_mass.html#ae1b3e949a1f523afa32acaf58f1dabfe">CenterOfMass</a>(<a class="code" href="class_atoms.html" title="Type class which represents a structure and manages atom selections.">Atoms</a>& atoms,<a class="code" href="class_coordinate_set.html" title="A set of coordinates with an associated representation.">CoordinateSet</a>& cs,<a class="code" href="class_i_atomselection.html" title="Interface for atom selections.">IAtomselection</a>* pselection);
<a name="l00031"></a>00031
<a name="l00032"></a>00032 <a class="code" href="class_center_of_mass.html#a039bcb3e3e582a44ac8fffb6a812ddcc">operator CartesianCoor3D </a>(); <span class="comment">//conversion operator</span>
<a name="l00033"></a>00033 };
<a name="l00034"></a>00034
<a name="l00038"></a><a class="code" href="class_fit.html">00038</a> <span class="keyword">class </span><a class="code" href="class_fit.html" title="Operational class which takes performs a least squares fit on a structure with a target.">Fit</a> {
<a name="l00039"></a>00039 <span class="keyword">public</span>:
<a name="l00040"></a>00040 <a class="code" href="class_fit.html#a78d8df03c3e9f8aa6c8677a17b6a64cc">Fit</a>(
<a name="l00041"></a>00041 <a class="code" href="class_atoms.html" title="Type class which represents a structure and manages atom selections.">Atoms</a>& atoms, <span class="comment">// contains IDs in sequence</span>
<a name="l00042"></a>00042 <a class="code" href="class_coordinate_set.html" title="A set of coordinates with an associated representation.">CoordinateSet</a>& cs, <span class="comment">// contains original coordinates of target</span>
<a name="l00043"></a>00043 <a class="code" href="class_i_atomselection.html" title="Interface for atom selections.">IAtomselection</a>* pcs_selection, <span class="comment">// selection corresponding to target</span>
<a name="l00044"></a>00044 <a class="code" href="class_i_atomselection.html" title="Interface for atom selections.">IAtomselection</a>* pcs_selection_manip, <span class="comment">// (sub-)selection of target which specifies which atoms to move</span>
<a name="l00045"></a>00045 <a class="code" href="class_coordinate_set.html" title="A set of coordinates with an associated representation.">CoordinateSet</a>& cs_ref, <span class="comment">// coordinate set of the reference structure</span>
<a name="l00046"></a>00046 <a class="code" href="class_i_atomselection.html" title="Interface for atom selections.">IAtomselection</a>* pref_selection ); <span class="comment">// selection correspoding to reference </span>
<a name="l00047"></a>00047 };
<a name="l00048"></a>00048
<a name="l00049"></a>00049
<a name="l00050"></a>00050 <span class="preprocessor">#endif </span>
<a name="l00051"></a>00051 <span class="preprocessor"></span>
<a name="l00052"></a>00052 <span class="comment">// end of file</span>
</pre></div></div>
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