<?xml version='1.0' encoding='UTF-8' standalone='no'?>
<section xmlns="http://docbook.org/ns/docbook" version="5.0" xmlns:xlink="http://www.w3.org/1999/xlink" xml:id="_rw_g_r_o_m_a_c_s_8h">
<title>/Users/bernard/b20/bsoft/include/rwGROMACS.h File Reference</title>
<indexterm><primary>/Users/bernard/b20/bsoft/include/rwGROMACS.h</primary></indexterm>
<para>

<para>Header file for reading and writing GROMACS coordinate files. </para>
 
</para>
<programlisting>#include &quot;rwmolecule.h&quot;
</programlisting><simplesect>
    <title>Functions    </title>
        <itemizedlist>
            <listitem><para>int <link linkend="_rw_g_r_o_m_a_c_s_8h_1ac6839d070b38d971e38d33c119c74cc6">readGROMACS</link> (<link linkend="_class_bstring">Bstring</link> &amp;filename, <link linkend="_struct_bmolgroup">Bmolgroup</link> *molgroup)</para>

<para>Reads a Gromacs coordinate file. </para>
</listitem>
            <listitem><para>int <link linkend="_rw_g_r_o_m_a_c_s_8h_1ab36fce1e8aaae38ee51cef4d20df25e5">writeGROMACS</link> (<link linkend="_class_bstring">Bstring</link> &amp;filename, <link linkend="_struct_bmolgroup">Bmolgroup</link> *molgroup)</para>

<para>Writes a Gromacs coordinate file. </para>
</listitem>
        </itemizedlist>
</simplesect>
<section>
<title>Detailed Description</title>

<para>Header file for reading and writing GROMACS coordinate files. </para>

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

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

<para>Created: 19980822 </para>

<para>Modified: 20000729 <literallayout><computeroutput>Format: Atomic coordinate file format for the GROMACS package
</computeroutput></literallayout> </para>
</formalpara>
</para>
</section>
<section>
<title>Function Documentation</title>
<anchor xml:id="_rw_g_r_o_m_a_c_s_8h_1ac6839d070b38d971e38d33c119c74cc6"/>    <section>
    <title>readGROMACS()</title>
<indexterm><primary>readGROMACS</primary><secondary>rwGROMACS.h</secondary></indexterm>
<indexterm><primary>rwGROMACS.h</primary><secondary>readGROMACS</secondary></indexterm>
<para><computeroutput>int readGROMACS (<link linkend="_class_bstring">Bstring</link> &amp; filename, <link linkend="_struct_bmolgroup">Bmolgroup</link> * molgroup)</computeroutput></para><para>

<para>Reads a Gromacs coordinate file. </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>&amp;filename</entry>
                                <entry>
<para>coordinate file name. </para>
</entry>
                            </row>
                            <row>
                                <entry>*molgroup</entry>
                                <entry>
<para>molecule group. </para>
</entry>
                            </row>
                        </tbody>
                        </tgroup>
                    </table>
                    </para>
                </formalpara>
                <formalpara><title>Returns: </title>

<para>int number of molecules read (&lt;0 if reading failed). <literallayout><computeroutput>Gromacs format:
01234567890123456789012345678901234567890123456789012345678901234567890
MD of 2 waters, t= 0.0
    6
    1WATER  OW1    1   0.126   1.624   1.679  0.1227 -0.0580  0.0434
    1WATER  HW2    2   0.190   1.661   1.747  0.8085  0.3191 -0.7791
    1WATER  HW3    3   0.177   1.568   1.613 -0.9045 -2.6469  1.3180
</computeroutput></literallayout> </para>
</formalpara>
</para>
<para>
Definition at line 31 of file rwGROMACS.cpp.</para>
    </section><anchor xml:id="_rw_g_r_o_m_a_c_s_8h_1ab36fce1e8aaae38ee51cef4d20df25e5"/>    <section>
    <title>writeGROMACS()</title>
<indexterm><primary>writeGROMACS</primary><secondary>rwGROMACS.h</secondary></indexterm>
<indexterm><primary>rwGROMACS.h</primary><secondary>writeGROMACS</secondary></indexterm>
<para><computeroutput>int writeGROMACS (<link linkend="_class_bstring">Bstring</link> &amp; filename, <link linkend="_struct_bmolgroup">Bmolgroup</link> * molgroup)</computeroutput></para><para>

<para>Writes a Gromacs coordinate file. </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>&amp;filename</entry>
                                <entry>
<para>coordinate file name. </para>
</entry>
                            </row>
                            <row>
                                <entry>*molgroup</entry>
                                <entry>
<para>molecule group. </para>
</entry>
                            </row>
                        </tbody>
                        </tgroup>
                    </table>
                    </para>
                </formalpara>
                <formalpara><title>Returns: </title>

<para>int number of molecules written (&lt;0 if writing failed). <literallayout><computeroutput>Gromacs format:
01234567890123456789012345678901234567890123456789012345678901234567890
MD of 2 waters, t= 0.0
    6
    1WATER  OW1    1   0.126   1.624   1.679  0.1227 -0.0580  0.0434
    1WATER  HW2    2   0.190   1.661   1.747  0.8085  0.3191 -0.7791
    1WATER  HW3    3   0.177   1.568   1.613 -0.9045 -2.6469  1.3180
</computeroutput></literallayout> </para>
</formalpara>
</para>
<para>
Definition at line 143 of file rwGROMACS.cpp.</para>
</section>
</section>
</section>
