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Jmol: an open-source Java viewer for chemical structures in 3D
/* $RCSfile$
* $Author: nicove $
* $Date: 2007-03-25 06:09:49 -0500 (Sun, 25 Mar 2007) $
* $Revision: 7221 $
*
* Copyright (C) 2000-2005 The Jmol Development Team
*
* Contact: [email protected]
*
* 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 Public 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.openscience.jvxl.simplewriter;
import java.io.BufferedWriter;
import java.io.FileOutputStream;
import java.io.IOException;
import java.io.OutputStreamWriter;
import java.text.SimpleDateFormat;
import java.util.ArrayList;
import java.util.Date;
import java.util.List;
import javax.vecmath.Point3f;
import org.jmol.jvxl.data.JvxlCoder;
import org.jmol.jvxl.data.JvxlData;
import org.jmol.jvxl.data.VolumeData;
import org.jmol.jvxl.readers.Parameters;
public class ASimpleJvxlWriter {
// example for how to create simple JVXL files from cube data
// no color mapping, no planes, just simple surfaces.
public static void main(String[] args) {
// parameters that need setting:
Parameters params = new Parameters();
String outputFile = "c:/temp/simple.jvxl";
params.cutoff = 0.01f;
params.isCutoffAbsolute = false;
int nX = 31;
int nY = 31;
int nZ = 31;
String[] title = new String[] {"created by SimpleJvxlWriter "
+ new SimpleDateFormat("yyyy-MM-dd', 'HH:mm").format(new Date()) };
VolumeData volumeData;
VoxelDataCreator vdc;
volumeData = new VolumeData();
volumeData.setVolumetricOrigin(0, 0, 0);
volumeData.setVolumetricVector(0, 1f, 0f, 0f);
volumeData.setVolumetricVector(1, 0f, 1f, 0f);
volumeData.setVolumetricVector(2, 0f, 0f, 1f);
volumeData.setVoxelCounts(nX, nY, nZ);
vdc = new VoxelDataCreator(volumeData);
vdc.createVoxelData();
// areaVolumeReturn and surfacePointsReturn are optional
// -- set to null for faster calculation of JVXL data
float[] areaVolumeReturn = new float[2]; // or null;
List surfacePointsReturn = new ArrayList(); // or null;
params.isXLowToHigh = false;
writeFile(outputFile + "A", jvxlGetData(null, params,
volumeData, title, surfacePointsReturn, areaVolumeReturn));
if (areaVolumeReturn != null)
System.out.println("calculated area = " + areaVolumeReturn[0]
+ " volume = " + areaVolumeReturn[1]
+ " for " + surfacePointsReturn.size()
+ " surface points");
// streaming option: null voxelData
volumeData.setVoxelData(null);
params.isXLowToHigh = true;
writeFile(outputFile + "B", jvxlGetData(vdc, params,
volumeData, title, surfacePointsReturn, areaVolumeReturn));
System.out.flush();
System.exit(0);
}
public static String jvxlGetData(VoxelDataCreator vdc, Parameters params,
VolumeData volumeData, String[] title,
List surfacePointsReturn,
float[] areaVolumeReturn) {
JvxlData jvxlData = new JvxlData();
new SimpleMarchingCubes(vdc, volumeData, params,
jvxlData, surfacePointsReturn, areaVolumeReturn);
jvxlData.isXLowToHigh = params.isXLowToHigh;
jvxlData.cutoff = params.cutoff;
jvxlData.isCutoffAbsolute = params.isCutoffAbsolute;
jvxlData.version = "ASimpleJvxlWriter -- version 2.2";
return JvxlCoder.jvxlGetFile(volumeData, jvxlData, title);
}
static void writeFile(String fileName, String text) {
try {
FileOutputStream os = new FileOutputStream(fileName);
BufferedWriter bw = new BufferedWriter(new OutputStreamWriter(os), 8192);
bw.write(text);
bw.close();
os = null;
} catch (IOException e) {
System.out.println("IO Exception: " + e.toString());
}
}
}