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<section xmlns="http://docbook.org/ns/docbook" version="5.0" xmlns:xlink="http://www.w3.org/1999/xlink" xml:id="_mol__select_8h">
<title>/Users/bernard/b20/bsoft/include/mol_select.h File Reference</title>
<indexterm><primary>/Users/bernard/b20/bsoft/include/mol_select.h</primary></indexterm>
<para>

<para>Library routines to select atomic coordinates. </para>
 
</para>
<programlisting>#include &quot;Vector3.h&quot;
#include &quot;rwmolecule.h&quot;
</programlisting><simplesect>
    <title>Functions    </title>
        <itemizedlist>
            <listitem><para>long <link linkend="_mol__select_8h_1acd941d27caff2ccae8c0edaf8f888cad">molgroup_select</link> (<link linkend="_struct_bmolgroup">Bmolgroup</link> *molgroup, <link linkend="_class_bstring">Bstring</link> selstr)</para>

<para>Sets selection based on a specification. </para>
</listitem>
            <listitem><para>long <link linkend="_mol__select_8h_1a1c6fb4f33748033b74c7c805eeb46ec8">molgroup_atoms_selected</link> (<link linkend="_struct_bmolgroup">Bmolgroup</link> *molgroup)</para>

<para>Returns the number of atoms selected. </para>
</listitem>
            <listitem><para>long <link linkend="_mol__select_8h_1a49a1d3acf53bd2d139656fe242997111">molgroup_select_all</link> (<link linkend="_struct_bmolgroup">Bmolgroup</link> *molgroup)</para>

<para>Sets selection for all atoms. </para>
</listitem>
            <listitem><para>long <link linkend="_mol__select_8h_1abca5cbb03baa9ebb172f811726332a81">molgroup_deselect_all</link> (<link linkend="_struct_bmolgroup">Bmolgroup</link> *molgroup)</para>

<para>Unsets selection for all atoms. </para>
</listitem>
            <listitem><para>int <link linkend="_mol__select_8h_1a6466885e6213db132dc134dfcb4d2bd6">molgroup_select_chains</link> (<link linkend="_struct_bmolgroup">Bmolgroup</link> *molgroup, <link linkend="_class_bstring">Bstring</link> chains)</para>

<para>Selects molecules. </para>
</listitem>
            <listitem><para>int <link linkend="_mol__select_8h_1aaf208b3ef78dfe0e8a5ae381b1954abb">molgroup_coor_select_ring</link> (<link linkend="_struct_bmolgroup">Bmolgroup</link> *molgroup, double rmin, double rmax)</para>

<para>Selects atoms in a ring. </para>
</listitem>
            <listitem><para>int <link linkend="_mol__select_8h_1a568d1b6062fa23a145bcefcef111f9c6">molgroup_coor_select</link> (<link linkend="_struct_bmolgroup">Bmolgroup</link> *molgroup, <link linkend="_class_vector3">Vector3</link>&lt; double &gt; min, <link linkend="_class_vector3">Vector3</link>&lt; double &gt; max)</para>

<para>Selects atoms within a box. </para>
</listitem>
        </itemizedlist>
</simplesect>
<section>
<title>Detailed Description</title>

<para>Library routines to select atomic coordinates. </para>

<para><formalpara><title>Author: </title>

<para>Bernard Heymann </para>
</formalpara>
<formalpara><title>Date: </title>

<para>Created: 19980214 </para>

<para>Modified: 20170118 </para>
</formalpara>
</para>
</section>
<section>
<title>Function Documentation</title>
<anchor xml:id="_mol__select_8h_1a1c6fb4f33748033b74c7c805eeb46ec8"/>    <section>
    <title>molgroup_atoms_selected()</title>
<indexterm><primary>molgroup_atoms_selected</primary><secondary>mol_select.h</secondary></indexterm>
<indexterm><primary>mol_select.h</primary><secondary>molgroup_atoms_selected</secondary></indexterm>
<para><computeroutput>long molgroup_atoms_selected (<link linkend="_struct_bmolgroup">Bmolgroup</link> * molgroup)</computeroutput></para><para>

<para>Returns the number of atoms selected. </para>
</para>

<para>
                <formalpara>
                    <title>
Parameters                    </title>
                    <para>
                    <table frame="all">
                        <tgroup cols="2" align="left" colsep="1" rowsep="1">
                        <colspec colwidth="1*"/>
                        <colspec colwidth="4*"/>
                        <tbody>
                            <row>
                                <entry>*molgroup</entry>
                                <entry>
<para>molecule group structure. </para>
</entry>
                            </row>
                        </tbody>
                        </tgroup>
                    </table>
                    </para>
                </formalpara>
                <formalpara><title>Returns: </title>

<para>long number of atoms selected. </para>
</formalpara>
</para>
<para>
Definition at line 27 of file mol_select.cpp.</para>
    </section><anchor xml:id="_mol__select_8h_1a568d1b6062fa23a145bcefcef111f9c6"/>    <section>
    <title>molgroup_coor_select()</title>
<indexterm><primary>molgroup_coor_select</primary><secondary>mol_select.h</secondary></indexterm>
<indexterm><primary>mol_select.h</primary><secondary>molgroup_coor_select</secondary></indexterm>
<para><computeroutput>int molgroup_coor_select (<link linkend="_struct_bmolgroup">Bmolgroup</link> * molgroup, <link linkend="_class_vector3">Vector3</link>&lt; double &gt; min, <link linkend="_class_vector3">Vector3</link>&lt; double &gt; max)</computeroutput></para><para>

<para>Selects atoms within a box. </para>
</para>

<para>
                <formalpara>
                    <title>
Parameters                    </title>
                    <para>
                    <table frame="all">
                        <tgroup cols="2" align="left" colsep="1" rowsep="1">
                        <colspec colwidth="1*"/>
                        <colspec colwidth="4*"/>
                        <tbody>
                            <row>
                                <entry>*molgroup</entry>
                                <entry>
<para>molecule group structure. </para>
</entry>
                            </row>
                            <row>
                                <entry>min</entry>
                                <entry>
<para>three-valued vector of minima. </para>
</entry>
                            </row>
                            <row>
                                <entry>max</entry>
                                <entry>
<para>three-valued vector of maxima. </para>
</entry>
                            </row>
                        </tbody>
                        </tgroup>
                    </table>
                    </para>
                </formalpara>
                <formalpara><title>Returns: </title>

<para>int 0. </para>
</formalpara>
</para>
<para>
Definition at line 233 of file mol_select.cpp.</para>
    </section><anchor xml:id="_mol__select_8h_1aaf208b3ef78dfe0e8a5ae381b1954abb"/>    <section>
    <title>molgroup_coor_select_ring()</title>
<indexterm><primary>molgroup_coor_select_ring</primary><secondary>mol_select.h</secondary></indexterm>
<indexterm><primary>mol_select.h</primary><secondary>molgroup_coor_select_ring</secondary></indexterm>
<para><computeroutput>int molgroup_coor_select_ring (<link linkend="_struct_bmolgroup">Bmolgroup</link> * molgroup, double rmin, double rmax)</computeroutput></para><para>

<para>Selects atoms in a ring. </para>
</para>

<para>
                <formalpara>
                    <title>
Parameters                    </title>
                    <para>
                    <table frame="all">
                        <tgroup cols="2" align="left" colsep="1" rowsep="1">
                        <colspec colwidth="1*"/>
                        <colspec colwidth="4*"/>
                        <tbody>
                            <row>
                                <entry>*molgroup</entry>
                                <entry>
<para>molecule group structure. </para>
</entry>
                            </row>
                            <row>
                                <entry>rmin</entry>
                                <entry>
<para>minimum radius. </para>
</entry>
                            </row>
                            <row>
                                <entry>rmax</entry>
                                <entry>
<para>maximum radius. </para>
</entry>
                            </row>
                        </tbody>
                        </tgroup>
                    </table>
                    </para>
                </formalpara>
                <formalpara><title>Returns: </title>

<para>int 0. </para>
</formalpara>
</para>
<para>
Definition at line 195 of file mol_select.cpp.</para>
    </section><anchor xml:id="_mol__select_8h_1abca5cbb03baa9ebb172f811726332a81"/>    <section>
    <title>molgroup_deselect_all()</title>
<indexterm><primary>molgroup_deselect_all</primary><secondary>mol_select.h</secondary></indexterm>
<indexterm><primary>mol_select.h</primary><secondary>molgroup_deselect_all</secondary></indexterm>
<para><computeroutput>long molgroup_deselect_all (<link linkend="_struct_bmolgroup">Bmolgroup</link> * molgroup)</computeroutput></para><para>

<para>Unsets selection for all atoms. </para>
</para>

<para>
                <formalpara>
                    <title>
Parameters                    </title>
                    <para>
                    <table frame="all">
                        <tgroup cols="2" align="left" colsep="1" rowsep="1">
                        <colspec colwidth="1*"/>
                        <colspec colwidth="4*"/>
                        <tbody>
                            <row>
                                <entry>*molgroup</entry>
                                <entry>
<para>molecule group structure. </para>
</entry>
                            </row>
                        </tbody>
                        </tgroup>
                    </table>
                    </para>
                </formalpara>
                <formalpara><title>Returns: </title>

<para>long number of atoms. </para>
</formalpara>
</para>
<para>
Definition at line 147 of file mol_select.cpp.</para>
    </section><anchor xml:id="_mol__select_8h_1acd941d27caff2ccae8c0edaf8f888cad"/>    <section>
    <title>molgroup_select()</title>
<indexterm><primary>molgroup_select</primary><secondary>mol_select.h</secondary></indexterm>
<indexterm><primary>mol_select.h</primary><secondary>molgroup_select</secondary></indexterm>
<para><computeroutput>long molgroup_select (<link linkend="_struct_bmolgroup">Bmolgroup</link> * molgroup, <link linkend="_class_bstring">Bstring</link> selstr)</computeroutput></para><para>

<para>Sets selection based on a specification. </para>
</para>

<para>
                <formalpara>
                    <title>
Parameters                    </title>
                    <para>
                    <table frame="all">
                        <tgroup cols="2" align="left" colsep="1" rowsep="1">
                        <colspec colwidth="1*"/>
                        <colspec colwidth="4*"/>
                        <tbody>
                            <row>
                                <entry>*molgroup</entry>
                                <entry>
<para>molecule group structure. </para>
</entry>
                            </row>
                            <row>
                                <entry>selstr</entry>
                                <entry>
<para>selection specification. </para>
</entry>
                            </row>
                        </tbody>
                        </tgroup>
                    </table>
                    </para>
                </formalpara>
                <formalpara><title>Returns: </title>

<para>long number of atoms selected. </para>
</formalpara>
</para>
<para>
Definition at line 51 of file mol_select.cpp.</para>
    </section><anchor xml:id="_mol__select_8h_1a49a1d3acf53bd2d139656fe242997111"/>    <section>
    <title>molgroup_select_all()</title>
<indexterm><primary>molgroup_select_all</primary><secondary>mol_select.h</secondary></indexterm>
<indexterm><primary>mol_select.h</primary><secondary>molgroup_select_all</secondary></indexterm>
<para><computeroutput>long molgroup_select_all (<link linkend="_struct_bmolgroup">Bmolgroup</link> * molgroup)</computeroutput></para><para>

<para>Sets selection for all atoms. </para>
</para>

<para>
                <formalpara>
                    <title>
Parameters                    </title>
                    <para>
                    <table frame="all">
                        <tgroup cols="2" align="left" colsep="1" rowsep="1">
                        <colspec colwidth="1*"/>
                        <colspec colwidth="4*"/>
                        <tbody>
                            <row>
                                <entry>*molgroup</entry>
                                <entry>
<para>molecule group structure. </para>
</entry>
                            </row>
                        </tbody>
                        </tgroup>
                    </table>
                    </para>
                </formalpara>
                <formalpara><title>Returns: </title>

<para>long number of atoms. </para>
</formalpara>
</para>
<para>
Definition at line 125 of file mol_select.cpp.</para>
    </section><anchor xml:id="_mol__select_8h_1a6466885e6213db132dc134dfcb4d2bd6"/>    <section>
    <title>molgroup_select_chains()</title>
<indexterm><primary>molgroup_select_chains</primary><secondary>mol_select.h</secondary></indexterm>
<indexterm><primary>mol_select.h</primary><secondary>molgroup_select_chains</secondary></indexterm>
<para><computeroutput>int molgroup_select_chains (<link linkend="_struct_bmolgroup">Bmolgroup</link> * molgroup, <link linkend="_class_bstring">Bstring</link> chains)</computeroutput></para><para>

<para>Selects molecules. </para>
</para>

<para>
                <formalpara>
                    <title>
Parameters                    </title>
                    <para>
                    <table frame="all">
                        <tgroup cols="2" align="left" colsep="1" rowsep="1">
                        <colspec colwidth="1*"/>
                        <colspec colwidth="4*"/>
                        <tbody>
                            <row>
                                <entry>*molgroup</entry>
                                <entry>
<para>molecule group structure. </para>
</entry>
                            </row>
                            <row>
                                <entry>chains</entry>
                                <entry>
<para>comma-separated list of molecule ids. </para>
</entry>
                            </row>
                        </tbody>
                        </tgroup>
                    </table>
                    </para>
                </formalpara>
                <formalpara><title>Returns: </title>

<para>int chains selected. </para>
</formalpara>
</para>
<para>
Definition at line 168 of file mol_select.cpp.</para>
</section>
</section>
</section>
