Package org.jmol.jvxl.readers

Source Code of org.jmol.jvxl.readers.IsoMepReader

/* $RCSfile$
* $Author: hansonr $
* $Date: 2007-03-30 11:40:16 -0500 (Fri, 30 Mar 2007) $
* $Revision: 7273 $
*
* Copyright (C) 2007 Miguel, Bob, Jmol Development
*
* Contact: hansonr@stolaf.edu
*
*  This library is free software; you can redistribute it and/or
*  modify it under the terms of the GNU Lesser General Public
*  License as published by the Free Software Foundation; either
*  version 2.1 of the License, or (at your option) any later version.
*
*  This library is distributed in the hope that it will be useful,
*  but WITHOUT ANY WARRANTY; without even the implied warranty of
*  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
*  Lesser General License for more details.
*
*  You should have received a copy of the GNU Lesser General Public
*  License along with this library; if not, write to the Free Software
*  Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.jmol.jvxl.readers;

import org.jmol.api.Interface;
import org.jmol.api.MepCalculationInterface;

class IsoMepReader extends AtomDataReader {

  protected String type;

  IsoMepReader(SurfaceGenerator sg) {
    super(sg);
    type = "Mep";
  }
   
  /////// molecular electrostatic potential ///////

  protected void setup() {
    super.setup();
    doAddHydrogens = false;
    getAtoms(params.mep_marginAngstroms, true, false);
    setHeader("MEP", "");
    setRangesAndAddAtoms(params.mep_ptsPerAngstrom, params.mep_gridMax, myAtomCount);   
  }

  protected void generateCube() {
    volumeData.voxelData = voxelData = new float[nPointsX][nPointsY][nPointsZ];
    MepCalculationInterface m = (MepCalculationInterface) Interface.getOptionInterface("quantum." + type + "Calculation");
    m.calculate(volumeData, bsMySelected, atomData.atomXyz,
          params.theProperty, params.mep_calcType);
  }
}
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