pdb_to_xyz/pdb_to_xyz.html

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    <title>
      PDB_TO_XYZ - Write PDB Atom Coordinates to XYZ File
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      PDB_TO_XYZ <br> Write PDB Atom Coordinates to XYZ File
    </h1>

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    <p>
      <b>PDB_TO_XYZ</b> 
      is a FORTRAN90 program which
      reads a PDB file,
      and, for each ATOM record in the file, extracts the atomic
      spatial coordinates and writes them to an XYZ file.
    </p>

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      Usage:
    </h3>

    <p>
      <dl>
        <dt>
          <b>pdb_to_xyz</b>
        </dt>
        <dd>
          starts the program, and prompts for the file names.
        </dd>
        <dt>
          <b>pdb_to_xyz</b> <i>file.pdb</i>  <i>file.xyz</i>
        </dt>
        <dd>
          starts the program, reads the data from <i>file.pdb</i>,
          and creates <i>file.xyz</i>.
        </dd>
      </dl>
    </p>

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      Licensing:
    </h3>

    <p>
      The computer code and data files described and made available on this web page 
      are distributed under
      <a href = "../../txt/gnu_lgpl.txt">the GNU LGPL license.</a>
    </p>

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      Related Data and Programs:
    </h3>

    <p>
      <a href = "../../data/pdb/pdb.html">
      PDB</a>,
      a data directory which
      contains a description and examples of the PDB format.
    </p>

    <p>
      <a href = "../../f_src/pdb_extract/pdb_extract.html">
      PDB_EXTRACT</a>,
      a FORTRAN90 program which
      can extract certain records from a PDB file.
    </p>

    <p>
      <a href = "../../f_src/pdb_read/pdb_read.html">
      PDB_READ</a>,
      a FORTRAN90 program which
      can read the information in a PDB file.
    </p>

    <p>
      <a href = "../../data/xyz/xyz.html">
      XYZ</a>,
      a data directory which
      contains a description and examples of the XYZ format.
    </p>

    <p>
      <a href = "../../f_src/xyz_io/xyz_io.html">
      XYZ_IO</a>,
      a FORTRAN90 library which
      reads and writes XYZ files.
    </p>

    <p>
      <a href = "../../f_src/xyz_to_pdb/xyz_to_pdb.html">
      XYZ_TO_PDB</a>,
      a FORTRAN90 program which
      reads a set of XYZ spatial coordinates, and
      rewrites them as ATOM records in a PDB file.
    </p>

    <h3 align = "center">
      Reference:
    </h3>

    <p>
      <ol>
        <li>
          <a href = "http://www.rcsb.org/pdb/">
                     http://www.rcsb.org/pdb/</a> <br>
          The Protein Data Bank Home Page.
        </li>
      </ol>
    </p>

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      Source Code:
    </h3>

    <p>
      <ul>
        <li>
          <a href = "pdb_to_xyz.f90">pdb_to_xyz.f90</a>, the source code;
        </li>
        <li>
          <a href = "pdb_to_xyz.csh">pdb_to_xyz.csh</a>, 
          commands to compile the source code;
        </li>
      </ul>
    </p>

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      Examples and Tests:
    </h3>

    <p>
      <b>TINY</b> is a sample PDB file with 12 atoms.
      <ul>
        <li>
          <a href = "tiny.pdb">tiny.pdb</a>, a sample PDB file;
        </li>
        <li>
          <a href = "tiny.xyz">tiny.xyz</a>, 
          the corresponding XYZ file.
        </li>
      </ul>
    </p>

    <p>
      <b>MONOMER</b> is a sample PDB file with 888 atoms.
      <ul>
        <li>
          <a href = "monomer.pdb">monomer.pdb</a>, a sample PDB file;
        </li>
        <li>
          <a href = "monomer.xyz">monomer.xyz</a>, 
          the corresponding XYZ file.
        </li>
      </ul>
    </p>

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      List of Routines:
    </h3>

    <p>
      <ul>
        <li>
          <b>MAIN</b> is the main program for PDB_TO_XYZ.
        </li>
        <li>
          <b>CH_CAP</b> capitalizes a single character.
        </li>
        <li>
          <b>GET_UNIT</b> returns a free FORTRAN unit number.
        </li>
        <li>
          <b>PDB_ATOM_TO_XYZ</b> reads the ATOM records in a PDB file.
        </li>
        <li>
          <b>S_EQI</b> is a case insensitive comparison of two strings for equality.
        </li>
        <li>
          <b>TIMESTAMP</b> prints the current YMDHMS date as a time stamp.
        </li>
      </ul>
    </p>

    <p>
      You can go up one level to <a href = "../f_src.html">
      the FORTRAN90 source codes</a>.
    </p>

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    <i>
      Last revised on 09 January 2006.
    </i>

    <!-- John Burkardt -->

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