/* $RCSfile$
* $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);
}
}