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<div class="title">OBFFConstraints Class Reference</div> </div>
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<!-- doxytag: class="OpenBabel::OBFFConstraints" -->
<p><code>#include <<a class="el" href="forcefield_8h_source.shtml">openbabel/forcefield.h</a>></code></p>
<p><a href="classOpenBabel_1_1OBFFConstraints-members.shtml">List of all members.</a></p>
<table class="memberdecls">
<tr><td colspan="2"><h2><a name="pub-methods"></a>
Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#ae5a473b68e3f49144e03ee8c99cec7b0">OBFFConstraints</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#aabbe8ba0bb89a9324a43f54468bd6f11">~OBFFConstraints</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#aa71d36872f416feaa853788a7a7a7ef8">Clear</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#ad5fd16d1e3dc861db030dab03b87f4e8">GetConstraintEnergy</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1vector3.shtml">vector3</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#aa72374f7ad0c140529a3b010e7daf8af">GetGradient</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml">OBFFConstraints</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a23c4410bafb1dd9a449e8710e290fc64">operator=</a> (const <a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml">OBFFConstraints</a> &ai)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a3b4049f17c690c761669547608a29448">Setup</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> &mol)</td></tr>
<tr><td colspan="2"><div class="groupHeader">Methods to set constraints</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#ac9ec43b972a3527b0177109fb471c6be">SetFactor</a> (double factor)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#ab8ae3696e95452349c4607d58c4d22fb">AddIgnore</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a5800c3582d7de41d8f083d4fe6b75de4">AddAtomConstraint</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#ae22202328abe00f55d372e878279999b">AddAtomXConstraint</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#ae0921729e3e6c132377c2aab8ded12ed">AddAtomYConstraint</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#afd75a15f84d65f464a0a4af4c44639ac">AddAtomZConstraint</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a13b70932048e027b08ec61f403b2072d">AddDistanceConstraint</a> (int a, int b, double length)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a4534496875adeb67374b7d5a35194968">AddAngleConstraint</a> (int a, int b, int c, double angle)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a5bec1b9b555729022a67186aa98a7c3c">AddTorsionConstraint</a> (int a, int b, int c, int d, double torsion)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a9bea7e159036a792452a1ef3d7d45c8b">DeleteConstraint</a> (int index)</td></tr>
<tr><td colspan="2"><div class="groupHeader">Methods to get information about set constraints</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a5fda52380450913006d8b39593956910">GetFactor</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a9827f891ea982b6e8f01d9faf874efde">Size</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a49d51b5d271f3108521bae71d040bdb5">GetConstraintType</a> (int index) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#ad19916dbb989f78adeb8473e09690dae">GetConstraintValue</a> (int index) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a1bc3a0462c759c19696932aeba9d6b99">GetConstraintAtomA</a> (int index) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#aa4ecc84d6c8c0c564e385338c650f843">GetConstraintAtomB</a> (int index) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#ae6c629b2a434f81f2c6868ce4c137653">GetConstraintAtomC</a> (int index) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a51a05027c17b90c09dad6246a842231c">GetConstraintAtomD</a> (int index) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a1ef9644f813fd9ffba5f16718d1853d8">IsIgnored</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a7b2f826c36d84c339e84ea30963c6a47">IsFixed</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a5df69d12401e57429152f7dcda13c88b">IsXFixed</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a8919a12934df438f2911041578c48a36">IsYFixed</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a0957b149d0a1a1968d23022788fb70a7">IsZFixed</a> (int a)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBBitVec.shtml">OBBitVec</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#aa32799d67f2aeece7ee1a0d0ce78d488">GetIgnoredBitVec</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBBitVec.shtml">OBBitVec</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#a770eb922e5625b67a4e40b83b8fdc8cc">GetFixedBitVec</a> ()</td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Internal class for <a class="el" href="classOpenBabel_1_1OBForceField.shtml" title="Base class for molecular mechanics force fields.">OBForceField</a> to handle constraints. </p>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.2 </dd></dl>
</div><hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="ae5a473b68e3f49144e03ee8c99cec7b0"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::OBFFConstraints" ref="ae5a473b68e3f49144e03ee8c99cec7b0" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml">OBFFConstraints</a> </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Constructor. </p>
</div>
</div>
<a class="anchor" id="aabbe8ba0bb89a9324a43f54468bd6f11"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::~OBFFConstraints" ref="aabbe8ba0bb89a9324a43f54468bd6f11" args="()" -->
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<td class="memname">~<a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml">OBFFConstraints</a> </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
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</div>
<div class="memdoc">
<p>Destructor. </p>
</div>
</div>
<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="aa71d36872f416feaa853788a7a7a7ef8"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::Clear" ref="aa71d36872f416feaa853788a7a7a7ef8" args="()" -->
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<td class="memname">void Clear </td>
<td>(</td>
<td class="paramtype">void </td>
<td class="paramname"></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Clear all constraints. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml#aabbe8ba0bb89a9324a43f54468bd6f11">OBFFConstraints::~OBFFConstraints()</a>.</p>
</div>
</div>
<a class="anchor" id="ad5fd16d1e3dc861db030dab03b87f4e8"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetConstraintEnergy" ref="ad5fd16d1e3dc861db030dab03b87f4e8" args="()" -->
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<td class="memname">double GetConstraintEnergy </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Get the constraint energy. </p>
</div>
</div>
<a class="anchor" id="aa72374f7ad0c140529a3b010e7daf8af"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetGradient" ref="aa72374f7ad0c140529a3b010e7daf8af" args="(int a)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1vector3.shtml">vector3</a> GetGradient </td>
<td>(</td>
<td class="paramtype">int </td>
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<p>Get the constraint gradient for atom with index a. </p>
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<a class="anchor" id="a23c4410bafb1dd9a449e8710e290fc64"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::operator=" ref="a23c4410bafb1dd9a449e8710e290fc64" args="(const OBFFConstraints &ai)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBFFConstraints.shtml">OBFFConstraints</a>& operator= </td>
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<td><code> [inline]</code></td>
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<p>Get the constrain gradient for the atom. </p>
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<a class="anchor" id="a3b4049f17c690c761669547608a29448"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::Setup" ref="a3b4049f17c690c761669547608a29448" args="(OBMol &mol)" -->
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<td class="memname">void Setup </td>
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<td class="paramname"><em>mol</em></td><td>)</td>
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<p>Translate indices to OBAtom* objects, this function is called from <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a85e63dfcf5b43e5ae867815f0398c87e">OBForceField::Setup</a>, this function doesn't have to be called from anywhere else. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBForceField.shtml#ac97dee57cf1c5abbbddff62294a01c3b">OBForceField::SetConstraints()</a>, and <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a8bc55d583ab340cbbf2c1b787b007ccf">OBForceField::Setup()</a>.</p>
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<a class="anchor" id="ac9ec43b972a3527b0177109fb471c6be"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::SetFactor" ref="ac9ec43b972a3527b0177109fb471c6be" args="(double factor)" -->
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<td class="memname">void SetFactor </td>
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<p>Set Constraint factor. </p>
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<a class="anchor" id="ab8ae3696e95452349c4607d58c4d22fb"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::AddIgnore" ref="ab8ae3696e95452349c4607d58c4d22fb" args="(int a)" -->
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<td class="memname">void AddIgnore </td>
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<p>Ignore the atom while setting up calculations. </p>
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<a class="anchor" id="a5800c3582d7de41d8f083d4fe6b75de4"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::AddAtomConstraint" ref="a5800c3582d7de41d8f083d4fe6b75de4" args="(int a)" -->
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<td class="memname">void AddAtomConstraint </td>
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<p>Fix the position of an atom. </p>
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<a class="anchor" id="ae22202328abe00f55d372e878279999b"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::AddAtomXConstraint" ref="ae22202328abe00f55d372e878279999b" args="(int a)" -->
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<td class="memname">void AddAtomXConstraint </td>
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<p>Fix the x coordinate of the atom position. </p>
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<a class="anchor" id="ae0921729e3e6c132377c2aab8ded12ed"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::AddAtomYConstraint" ref="ae0921729e3e6c132377c2aab8ded12ed" args="(int a)" -->
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<td class="memname">void AddAtomYConstraint </td>
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<p>Fix the y coordinate of the atom position. </p>
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<a class="anchor" id="afd75a15f84d65f464a0a4af4c44639ac"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::AddAtomZConstraint" ref="afd75a15f84d65f464a0a4af4c44639ac" args="(int a)" -->
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<td class="memname">void AddAtomZConstraint </td>
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<p>Fix the z coordinate of the atom position. </p>
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<a class="anchor" id="a13b70932048e027b08ec61f403b2072d"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::AddDistanceConstraint" ref="a13b70932048e027b08ec61f403b2072d" args="(int a, int b, double length)" -->
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<td class="memname">void AddDistanceConstraint </td>
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<td class="paramtype">int </td>
<td class="paramname"><em>a</em>, </td>
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<td class="paramtype">int </td>
<td class="paramname"><em>b</em>, </td>
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<td class="paramtype">double </td>
<td class="paramname"><em>length</em> </td>
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<p>Constrain the bond length a-b. </p>
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<a class="anchor" id="a4534496875adeb67374b7d5a35194968"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::AddAngleConstraint" ref="a4534496875adeb67374b7d5a35194968" args="(int a, int b, int c, double angle)" -->
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<td class="memname">void AddAngleConstraint </td>
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<td class="paramname"><em>b</em>, </td>
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<td class="paramname"><em>c</em>, </td>
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<td class="paramtype">double </td>
<td class="paramname"><em>angle</em> </td>
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<p>Constrain the angle a-b-c. </p>
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<td class="memname">void AddTorsionConstraint </td>
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<td class="paramtype">int </td>
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<td class="paramtype">int </td>
<td class="paramname"><em>b</em>, </td>
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<td class="paramtype">int </td>
<td class="paramname"><em>c</em>, </td>
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<td class="paramtype">int </td>
<td class="paramname"><em>d</em>, </td>
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<td class="paramtype">double </td>
<td class="paramname"><em>torsion</em> </td>
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<p>Constrain the torsion angle a-b-c-d. </p>
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<a class="anchor" id="a9bea7e159036a792452a1ef3d7d45c8b"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::DeleteConstraint" ref="a9bea7e159036a792452a1ef3d7d45c8b" args="(int index)" -->
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<td class="memname">void DeleteConstraint </td>
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<p>Delete a constraint </p>
<dl class="user"><dt><b>index constraint index </b></dt><dd></dd></dl>
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<a class="anchor" id="a5fda52380450913006d8b39593956910"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetFactor" ref="a5fda52380450913006d8b39593956910" args="()" -->
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<td class="memname">double GetFactor </td>
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<p>Get Constraint factor. </p>
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<a class="anchor" id="a9827f891ea982b6e8f01d9faf874efde"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::Size" ref="a9827f891ea982b6e8f01d9faf874efde" args="() const " -->
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<td class="memname">int Size </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>the number of set constraints </dd></dl>
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<a class="anchor" id="a49d51b5d271f3108521bae71d040bdb5"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetConstraintType" ref="a49d51b5d271f3108521bae71d040bdb5" args="(int index) const " -->
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<td class="memname">int GetConstraintType </td>
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<p>The following constraint types are known: OBFF_CONST_IGNORE (ignore the atom while setting up calculations, forcefield implementations need to check this value in their setup function), OBFF_CONST_ATOM (fix atom position), OBFF_CONST_ATOM_X (fix x coordinate), OBFF_CONST_ATOM_Y (fix y coordinate), OBFF_CONST_ATOM_Z (fix z coordinate), OBFF_CONST_BOND (constrain bond length), OBFF_CONST_ANGLE (constrain angle), OBFF_CONST_TORSION (constrain torsion angle) </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>the constraint type </dd></dl>
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<a class="anchor" id="ad19916dbb989f78adeb8473e09690dae"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetConstraintValue" ref="ad19916dbb989f78adeb8473e09690dae" args="(int index) const " -->
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<td class="memname">double GetConstraintValue </td>
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<td> const</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The constraint value, this can be a bond length, angle or torsion angle depending on the constraint type. </dd></dl>
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<a class="anchor" id="a1bc3a0462c759c19696932aeba9d6b99"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetConstraintAtomA" ref="a1bc3a0462c759c19696932aeba9d6b99" args="(int index) const " -->
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<td class="memname">int GetConstraintAtomA </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The constraint atom a (or fixed atom) </dd></dl>
<dl class="user"><dt><b>index constraint index </b></dt><dd></dd></dl>
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<a class="anchor" id="aa4ecc84d6c8c0c564e385338c650f843"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetConstraintAtomB" ref="aa4ecc84d6c8c0c564e385338c650f843" args="(int index) const " -->
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<td class="memname">int GetConstraintAtomB </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The constraint atom b </dd></dl>
<dl class="user"><dt><b>index constraint index </b></dt><dd></dd></dl>
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<a class="anchor" id="ae6c629b2a434f81f2c6868ce4c137653"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetConstraintAtomC" ref="ae6c629b2a434f81f2c6868ce4c137653" args="(int index) const " -->
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<td class="memname">int GetConstraintAtomC </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The constraint atom c </dd></dl>
<dl class="user"><dt><b>index constraint index </b></dt><dd></dd></dl>
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<a class="anchor" id="a51a05027c17b90c09dad6246a842231c"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetConstraintAtomD" ref="a51a05027c17b90c09dad6246a842231c" args="(int index) const " -->
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<td class="memname">int GetConstraintAtomD </td>
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<td> const</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The constraint atom d </dd></dl>
<dl class="user"><dt><b>index constraint index </b></dt><dd></dd></dl>
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<a class="anchor" id="a1ef9644f813fd9ffba5f16718d1853d8"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::IsIgnored" ref="a1ef9644f813fd9ffba5f16718d1853d8" args="(int a)" -->
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<td class="memname">bool IsIgnored </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>true if this atom is ignored </dd></dl>
<dl class="user"><dt><b>a atom index </b></dt><dd></dd></dl>
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<a class="anchor" id="a7b2f826c36d84c339e84ea30963c6a47"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::IsFixed" ref="a7b2f826c36d84c339e84ea30963c6a47" args="(int a)" -->
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<td class="memname">bool IsFixed </td>
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<td class="paramname"><em>a</em></td><td>)</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>true if this atom is fixed </dd></dl>
<dl class="user"><dt><b>a atom index </b></dt><dd></dd></dl>
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<a class="anchor" id="a5df69d12401e57429152f7dcda13c88b"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::IsXFixed" ref="a5df69d12401e57429152f7dcda13c88b" args="(int a)" -->
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<td class="memname">bool IsXFixed </td>
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<td class="paramname"><em>a</em></td><td>)</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>true if the x coordinate for this atom is fixed </dd></dl>
<dl class="user"><dt><b>a atom index </b></dt><dd></dd></dl>
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<a class="anchor" id="a8919a12934df438f2911041578c48a36"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::IsYFixed" ref="a8919a12934df438f2911041578c48a36" args="(int a)" -->
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<td class="memname">bool IsYFixed </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>a</em></td><td>)</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>true if the y coordinate for this atom is fixed </dd></dl>
<dl class="user"><dt><b>a atom index </b></dt><dd></dd></dl>
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<a class="anchor" id="a0957b149d0a1a1968d23022788fb70a7"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::IsZFixed" ref="a0957b149d0a1a1968d23022788fb70a7" args="(int a)" -->
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<td class="memname">bool IsZFixed </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>a</em></td><td>)</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>true if the z coordinate for this atom is fixed </dd></dl>
<dl class="user"><dt><b>a atom index </b></dt><dd></dd></dl>
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<a class="anchor" id="aa32799d67f2aeece7ee1a0d0ce78d488"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetIgnoredBitVec" ref="aa32799d67f2aeece7ee1a0d0ce78d488" args="()" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBBitVec.shtml">OBBitVec</a> GetIgnoredBitVec </td>
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<td><code> [inline]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>the ignored atom indexes as bitvec. (used in <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a85e63dfcf5b43e5ae867815f0398c87e">OBForceField::Setup()</a> to determine if a call to <a class="el" href="classOpenBabel_1_1OBForceField.shtml#af2662d702c1eb43cc58c30d274712e3f">OBForceField::SetupCalculations()</a> is needed) </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBForceField.shtml#ac97dee57cf1c5abbbddff62294a01c3b">OBForceField::SetConstraints()</a>, and <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a8bc55d583ab340cbbf2c1b787b007ccf">OBForceField::Setup()</a>.</p>
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<a class="anchor" id="a770eb922e5625b67a4e40b83b8fdc8cc"></a><!-- doxytag: member="OpenBabel::OBFFConstraints::GetFixedBitVec" ref="a770eb922e5625b67a4e40b83b8fdc8cc" args="()" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBBitVec.shtml">OBBitVec</a> GetFixedBitVec </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>the fixed atom indexes as bitvec. (used in <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a0cd9e722f0f76012921ee143484e3e0a">OBForceField::SystematicRotorSearch()</a> and similar) </dd></dl>
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<hr/>The documentation for this class was generated from the following files:<ul>
<li><a class="el" href="forcefield_8h_source.shtml">forcefield.h</a></li>
<li><a class="el" href="forcefield_8cpp.shtml">forcefield.cpp</a></li>
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