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<div class="title">generic.h File Reference</div> </div>
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<div class="textblock"><code>#include <openbabel/babelconfig.h></code><br/>
<code>#include <string></code><br/>
<code>#include <vector></code><br/>
<code>#include <map></code><br/>
<code>#include <<a class="el" href="spacegroup_8h_source.shtml">openbabel/math/spacegroup.h</a>></code><br/>
<code>#include <<a class="el" href="obutil_8h_source.shtml">openbabel/obutil.h</a>></code><br/>
<code>#include <<a class="el" href="base_8h_source.shtml">openbabel/base.h</a>></code><br/>
</div><div class="textblock"><div class="dynheader">
This graph shows which files directly or indirectly include this file:</div>
<div class="dyncontent">
<div class="center"><img src="generic_8h__dep__incl.png" border="0" usemap="#generic_8hdep" alt=""/></div>
<map name="generic_8hdep" id="generic_8hdep">
<area shape="rect" id="node3" href="kinetics_8h.shtml" title="OBRateData and OBNasaThermoData classes." alt="" coords="1935,83,2021,112"/><area shape="rect" id="node5" href="mol_8h.shtml" title="Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)..." alt="" coords="2095,83,2154,112"/><area shape="rect" id="node9" href="generic_8cpp.shtml" title="Handle OBGenericData classes. Custom data for atoms, bonds, etc." alt="" coords="4521,237,4619,267"/><area shape="rect" id="node59" href="rotamer_8h.shtml" title="Handle rotamer list data." alt="" coords="245,160,333,189"/><area shape="rect" id="node118" href="descriptor_8cpp.shtml" title="Base class for molecular descriptors." alt="" coords="4658,83,4775,112"/><area shape="rect" id="node7" href="alias_8h.shtml" title="OBGenericData class to for atom alias data (e.g., in 2D drawing programs for "COOH")" alt="" coords="4471,160,4533,189"/><area shape="rect" id="node11" href="depict_8cpp.shtml" title="2D depiction of molecules using OBPainter." alt="" coords="4395,237,4489,267"/><area shape="rect" id="node13" href="builder_8h.shtml" title="Class to build 3D structures." alt="" coords="407,160,485,189"/><area shape="rect" id="node15" href="atom_8cpp.shtml" title="Handle OBAtom class." alt="" coords="462,237,547,267"/><area shape="rect" id="node17" href="builder_8cpp.shtml" title="Handle OBBuilder class." alt="" coords="246,237,339,267"/><area shape="rect" id="node19" href="mol_8cpp.shtml" title="Handle molecules. Implementation of OBMol." alt="" coords="363,237,438,267"/><area shape="rect" id="node21" href="conformersearch_8h.shtml" title="Conformer searching using genetic algorithm." alt="" coords="25,237,171,267"/><area shape="rect" id="node23" href="forcefield_8h.shtml" title="Handle forcefields." alt="" coords="571,237,667,267"/><area shape="rect" id="node25" href="forcefield_8cpp.shtml" title="Handle OBForceField class." alt="" coords="153,315,265,344"/><area shape="rect" id="node27" href="grid_8h.shtml" title="Handle grids of values." alt="" coords="661,160,719,189"/><area shape="rect" id="node30" href="grid_8cpp.shtml" title="Handle grids of values." alt="" coords="691,237,766,267"/><area shape="rect" id="node32" href="griddata_8cpp.shtml" title="OBGenericData class to connect numeric grids (e.g., orbitals, electrostatic potential) to molecules..." alt="" coords="790,237,894,267"/><area shape="rect" id="node34" href="groupcontrib_8h.shtml" title="Handle group contribution algorithms." alt="" coords="918,237,1035,267"/><area shape="rect" id="node36" href="isomorphism_8h.shtml" title="OBIsomorphismMapper class for finding isomorphisms." alt="" coords="1114,160,1231,189"/><area shape="rect" id="node38" href="align_8h.shtml" title="Perform a least-squares alignment of two molecules or two vectors of vector3 objects." alt="" coords="1193,237,1257,267"/><area shape="rect" id="node40" href="obmolecformat_8h.shtml" title="Subclass of OBFormat for conversion of OBMol." alt="" coords="1445,160,1581,189"/><area shape="rect" id="node42" href="xml_8h.shtml" title="Declaration of XMLConversion, declaration and definition of XMLBaseFormat and XMLMoleculeFormat." alt="" coords="1430,237,1489,267"/><area shape="rect" id="node44" href="optransform_8h.shtml" title="Operations to change molecules using a datafile of chemical transformations OBChemTsfm." alt="" coords="1255,160,1370,189"/><area shape="rect" id="node46" href="parsmart_8h.shtml" title="Daylight SMARTS parser." alt="" coords="895,160,989,189"/><area shape="rect" id="node49" href="parsmart_8cpp.shtml" title="Implementation of Daylight SMARTS parser." alt="" coords="1059,237,1169,267"/><area shape="rect" id="node51" href="pointgroup_8h.shtml" title="Brute-force point group detection." alt="" coords="4242,160,4346,189"/><area shape="rect" id="node53" href="pointgroup_8cpp.shtml" title="Brute-force point group detection." alt="" coords="4242,237,4362,267"/><area shape="rect" id="node55" href="query_8h.shtml" title="OBQuery, OBQueryAtom & OBQueryBond classes." alt="" coords="1605,160,1674,189"/><area shape="rect" id="node57" href="reaction_8h.shtml" title="Handle chemical reactions (i.e., lists of reagents and products)." alt="" coords="1698,160,1789,189"/><area shape="rect" id="node65" href="spectrophore_8h.shtml" title="Class to compute Spectrophores&tm;." alt="" coords="1813,160,1935,189"/><area shape="rect" id="node70" href="bond_8cpp.shtml" title="Handle OBBond class." alt="" coords="1959,160,2042,189"/><area shape="rect" id="node72" href="bondtyper_8cpp.shtml" title="Bond typer to perceive connectivity and bond orders/types." alt="" coords="2066,160,2183,189"/><area shape="rect" id="node75" href="canon_8cpp.shtml" title="Canonical numbering of SMILES, molecules and fragments." alt="" coords="2207,160,2298,189"/><area shape="rect" id="node77" href="chains_8cpp.shtml" title="Parse for macromolecule chains and residues." alt="" coords="2322,160,2413,189"/><area shape="rect" id="node79" href="chargemodel_8cpp.shtml" title="Base class for molecular partial charge models." alt="" coords="2437,160,2573,189"/><area shape="rect" id="node81" href="chiral_8cpp.shtml" title="Detect chiral atoms and molecules." alt="" coords="2597,160,2682,189"/><area shape="rect" id="node83" href="data_8cpp.shtml" title="Global data and resource file parsers." alt="" coords="2706,160,2786,189"/><area shape="rect" id="node87" href="graphsym_8cpp.shtml" title="Handle and perceive graph symmtery for canonical numbering." alt="" coords="2810,160,2925,189"/><area shape="rect" id="node91" href="kekulize_8cpp.shtml" title="Alternate algorithm to kekulize a molecule (OBMol::NewPerceiveKekuleBonds())." alt="" coords="2949,160,3053,189"/><area shape="rect" id="node93" href="mcdlutil_8cpp.shtml" title="2D molecule coordinate generation." alt="" coords="3077,160,3178,189"/><area shape="rect" id="node96" href="molchrg_8cpp.shtml" title="Assign Gasteiger partial charges." alt="" coords="3202,160,3303,189"/><area shape="rect" id="node98" href="obiter_8cpp.shtml" title="STL-style iterators for Open Babel." alt="" coords="3327,160,3415,189"/><area shape="rect" id="node100" href="obutil_8cpp.shtml" title="Various utility methods." alt="" coords="3439,160,3525,189"/><area shape="rect" id="node103" href="patty_8cpp.shtml" title="Programmable atom typer." alt="" coords="3549,160,3634,189"/><area shape="rect" id="node105" href="phmodel_8cpp.shtml" title="Read pH rules and assign charges." alt="" coords="3658,160,3765,189"/><area shape="rect" id="node108" href="ring_8cpp.shtml" title="Deal with rings, find smallest set of smallest rings (SSSR)." alt="" coords="3789,160,3863,189"/><area shape="rect" id="node110" href="rotor_8cpp.shtml" title="Rotate dihedral angles according to rotor rules." alt="" coords="3887,160,3970,189"/><area shape="rect" id="node112" href="transform_8cpp.shtml" title="Perform command-line requested transformations for OBMol and SMARTS filtering." alt="" coords="3994,160,4109,189"/><area shape="rect" id="node114" href="typer_8cpp.shtml" title="Open Babel atom and aromaticity typer." alt="" coords="4133,160,4218,189"/></map>
</div>
</div>
<p><a href="generic_8h_source.shtml">Go to the source code of this file.</a></p>
<table class="memberdecls">
<tr><td colspan="2"><h2><a name="nested-classes"></a>
Classes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBCommentData.shtml">OBCommentData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to store a comment string (can be multiple lines long) <a href="classOpenBabel_1_1OBCommentData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBExternalBond.shtml">OBExternalBond</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to store information on an external bond (e.g., SMILES fragments) <a href="classOpenBabel_1_1OBExternalBond.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBExternalBondData.shtml">OBExternalBondData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to store information on external bonds (e.g., in SMILES fragments) <a href="classOpenBabel_1_1OBExternalBondData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBPairData.shtml">OBPairData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to store arbitrary text attribute/value relationships. <a href="classOpenBabel_1_1OBPairData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBPairTemplate.shtml">OBPairTemplate< ValueT ></a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to store arbitrary attribute/value relationsips of any type. <a href="classOpenBabel_1_1OBPairTemplate.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSetData.shtml">OBSetData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to store arbitrary attribute/set relationships. Should be used to store a set of <a class="el" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a> based on an attribute. <a href="classOpenBabel_1_1OBSetData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBVirtualBond.shtml">OBVirtualBond</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to temporarily store bonds that reference an atom that has not yet been added to a molecule. <a href="classOpenBabel_1_1OBVirtualBond.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBRingData.shtml">OBRingData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to store the SSSR set (filled in by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a0f6bce457ef6f963b8e4ba7c4be23775" title="Implements blue-obelisk:findSmallestSetOfSmallestRings.">OBMol::GetSSSR()</a>) <a href="classOpenBabel_1_1OBRingData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBUnitCell.shtml">OBUnitCell</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used for storing information about periodic boundary conditions with conversion to/from translation vectors and (a, b, c, alpha, beta, gamma) <a href="classOpenBabel_1_1OBUnitCell.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBConformerData.shtml">OBConformerData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold data on conformers or geometry optimization steps. <a href="classOpenBabel_1_1OBConformerData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSymmetryData.shtml">OBSymmetryData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold the point-group and/or space-group symmetry. <a href="classOpenBabel_1_1OBSymmetryData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBTorsion.shtml">OBTorsion</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold the torsion data for a single rotatable bond and all four atoms around it. <a href="classOpenBabel_1_1OBTorsion.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBTorsionData.shtml">OBTorsionData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold torsions as generic data for <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>. <a href="classOpenBabel_1_1OBTorsionData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBAngle.shtml">OBAngle</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold the 3 atoms in an angle and the angle itself. <a href="classOpenBabel_1_1OBAngle.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBAngleData.shtml">OBAngleData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold all angles in a molecule as generic data for <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>. <a href="classOpenBabel_1_1OBAngleData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBChiralData.shtml">OBChiralData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold chiral inforamtion about the atom as <a class="el" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a>. <a href="classOpenBabel_1_1OBChiralData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBSerialNums.shtml">OBSerialNums</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Defines a map between serial numbers (e.g., in a PDB file) and <a class="el" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> objects inside a molecule. <a href="classOpenBabel_1_1OBSerialNums.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBVibrationData.shtml">OBVibrationData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold the normal modes of a molecule, etc. <a href="classOpenBabel_1_1OBVibrationData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBDOSData.shtml">OBDOSData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold density of states information. <a href="classOpenBabel_1_1OBDOSData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBOrbital.shtml">OBOrbital</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to store energy, occupation, and orbital symmetry of a particular orbital. <a href="classOpenBabel_1_1OBOrbital.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBOrbitalData.shtml">OBOrbitalData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold information about orbital energies. <a href="classOpenBabel_1_1OBOrbitalData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBElectronicTransitionData.shtml">OBElectronicTransitionData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold information about electronic transitions. <a href="classOpenBabel_1_1OBElectronicTransitionData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBRotationData.shtml">OBRotationData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold the rotational constants and symmetry numbers. <a href="classOpenBabel_1_1OBRotationData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBVectorData.shtml">OBVectorData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold a 3D vector item (e.g., a dipole moment) <a href="classOpenBabel_1_1OBVectorData.shtml#details">More...</a><br/></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBMatrixData.shtml">OBMatrixData</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Used to hold a 3x3 matrix item (e.g., a quadrupole moment) <a href="classOpenBabel_1_1OBMatrixData.shtml#details">More...</a><br/></td></tr>
<tr><td colspan="2"><h2><a name="namespaces"></a>
Namespaces</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">namespace  </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a></td></tr>
<tr><td colspan="2"><h2><a name="typedef-members"></a>
Typedefs</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">typedef OBPairTemplate< int > </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a0bdf8334aad62a6bb7ad50f58060c9b6">OBPairInteger</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">typedef OBPairTemplate< double > </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a5ba6d4475315df1100427dc98074c087">OBPairFloatingPoint</a></td></tr>
<tr><td colspan="2"><h2><a name="enum-members"></a>
Enumerations</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">enum  </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aa88341c74a59194a8884e929f97b87b8">atomreftype</a> { <a class="el" href="namespaceOpenBabel.shtml#aa88341c74a59194a8884e929f97b87b8ae6eb596f7e638118128651043ff38545">output</a>,
<a class="el" href="namespaceOpenBabel.shtml#aa88341c74a59194a8884e929f97b87b8a37943061a284187ff6e555ac7093f528">input</a>,
<a class="el" href="namespaceOpenBabel.shtml#aa88341c74a59194a8884e929f97b87b8a103458136e7028a1a9b7349e64967810">calcvolume</a>
}</td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Handle generic data classes. Custom data for atoms, bonds, etc. </p>
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