Java tutorial
/** * Title: Force Field X. * * Description: Force Field X - Software for Molecular Biophysics. * * Copyright: Copyright (c) Michael J. Schnieders 2001-2017. * * This file is part of Force Field X. * * Force Field X is free software; you can redistribute it and/or modify it * under the terms of the GNU General Public License version 3 as published by * the Free Software Foundation. * * Force Field X 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 General Public License for more * details. * * You should have received a copy of the GNU General Public License along with * Force Field X; if not, write to the Free Software Foundation, Inc., 59 Temple * Place, Suite 330, Boston, MA 02111-1307 USA * * Linking this library statically or dynamically with other modules is making a * combined work based on this library. Thus, the terms and conditions of the * GNU General Public License cover the whole combination. * * As a special exception, the copyright holders of this library give you * permission to link this library with independent modules to produce an * executable, regardless of the license terms of these independent modules, and * to copy and distribute the resulting executable under terms of your choice, * provided that you also meet, for each linked independent module, the terms * and conditions of the license of that module. An independent module is a * module which is not derived from or based on this library. If you modify this * library, you may extend this exception to your version of the library, but * you are not obligated to do so. If you do not wish to do so, delete this * exception statement from your version. */ package ffx.realspace; import java.io.DataInputStream; import java.io.FileInputStream; import java.nio.ByteBuffer; import java.nio.ByteOrder; import java.util.logging.Level; import java.util.logging.Logger; import org.apache.commons.configuration.CompositeConfiguration; import ffx.crystal.Crystal; import ffx.crystal.SpaceGroup; /** * <p> * CCP4MapFilter class.</p> * * @author Timothy D. Fenn * @see <a href="http://www.ccp4.ac.uk/html/maplib.html" target="_blank">CCP4 * map format</a> * * @see <a href="http://www.ccp4.ac.uk/dist/html/library.html" * target="_blank">CCP4 library documentation</a> * @see <a href="http://www.ccp4.ac.uk/html/maplib.html" target="_blank">CCP4 * map format</a> * * @see <a href="http://www.ccp4.ac.uk/dist/html/library.html" * target="_blank">CCP4 library documentation</a> * * @since 1.0 */ public class CCP4MapFilter implements RealSpaceFileFilter { private static final Logger logger = Logger.getLogger(CCP4MapFilter.class.getName()); /** * {@inheritDoc} */ @Override public Crystal getCrystal(String fileName, CompositeConfiguration properties) { int imapData; int spaceGroup = -1; double cellA = -1.0; double cellB = -1.0; double cellC = -1.0; double cellAlpha = -1.0; double cellBeta = -1.0; double cellGamma = -1.0; ByteOrder byteOrder = ByteOrder.nativeOrder(); FileInputStream fileInputStream; DataInputStream dataInputStream; // first determine byte order of file versus system try { fileInputStream = new FileInputStream(fileName); dataInputStream = new DataInputStream(fileInputStream); dataInputStream.skipBytes(212); byte bytes[] = new byte[4]; dataInputStream.read(bytes, 0, 4); ByteBuffer byteBuffer = ByteBuffer.wrap(bytes); imapData = byteBuffer.order(ByteOrder.BIG_ENDIAN).getInt(); String stampString = Integer.toHexString(imapData); switch (stampString.charAt(0)) { case '1': case '3': if (byteOrder.equals(ByteOrder.LITTLE_ENDIAN)) { byteOrder = ByteOrder.BIG_ENDIAN; } break; case '4': if (byteOrder.equals(ByteOrder.BIG_ENDIAN)) { byteOrder = ByteOrder.LITTLE_ENDIAN; } break; } fileInputStream.close(); } catch (Exception e) { String message = " Fatal exception reading CCP4 map.\n"; logger.log(Level.SEVERE, message, e); } try { fileInputStream = new FileInputStream(fileName); dataInputStream = new DataInputStream(fileInputStream); dataInputStream.skipBytes(40); byte bytes[] = new byte[80]; dataInputStream.read(bytes, 0, 80); ByteBuffer byteBuffer = ByteBuffer.wrap(bytes); cellA = byteBuffer.order(byteOrder).getFloat(); cellB = byteBuffer.order(byteOrder).getFloat(); cellC = byteBuffer.order(byteOrder).getFloat(); cellAlpha = byteBuffer.order(byteOrder).getFloat(); cellBeta = byteBuffer.order(byteOrder).getFloat(); cellGamma = byteBuffer.order(byteOrder).getFloat(); for (int i = 0; i < 3; i++) { byteBuffer.order(byteOrder).getInt(); } for (int i = 0; i < 3; i++) { byteBuffer.order(byteOrder).getFloat(); } spaceGroup = byteBuffer.order(byteOrder).getInt(); fileInputStream.close(); } catch (Exception e) { String message = " Fatal exception reading CCP4 map.\n"; logger.log(Level.SEVERE, message, e); } return new Crystal(cellA, cellB, cellC, cellAlpha, cellBeta, cellGamma, SpaceGroup.spaceGroupNames[spaceGroup - 1]); } /** * {@inheritDoc} */ @Override public boolean readFile(String filename, RealSpaceRefinementData refinementdata, CompositeConfiguration properties) { int imapData; double cellA, cellB, cellC, cellAlpha, cellBeta, cellGamma; String stampString; ByteOrder byteOrder = ByteOrder.nativeOrder(); FileInputStream fileInputStream; DataInputStream dataInputStream; double min = Double.POSITIVE_INFINITY; double max = Double.NEGATIVE_INFINITY; double mean = 0.0; double sd = 0.0; double rmsd = 0.0; // First determine byte order of file versus system try { fileInputStream = new FileInputStream(filename); dataInputStream = new DataInputStream(fileInputStream); dataInputStream.skipBytes(212); byte bytes[] = new byte[4]; dataInputStream.read(bytes, 0, 4); ByteBuffer byteBuffer = ByteBuffer.wrap(bytes); imapData = byteBuffer.order(ByteOrder.BIG_ENDIAN).getInt(); stampString = Integer.toHexString(imapData); switch (stampString.charAt(0)) { case '1': case '3': if (byteOrder.equals(ByteOrder.LITTLE_ENDIAN)) { byteOrder = ByteOrder.BIG_ENDIAN; } break; case '4': if (byteOrder.equals(ByteOrder.BIG_ENDIAN)) { byteOrder = ByteOrder.LITTLE_ENDIAN; } break; } if (logger.isLoggable(Level.INFO)) { StringBuilder sb = new StringBuilder(); sb.append(String.format("\n Opening CCP4 map: %s\n", filename)); //sb.append(String.format("file type (machine stamp): %s\n", stampString)); logger.info(sb.toString()); } fileInputStream.close(); } catch (Exception e) { String message = " Fatal exception reading CCP4 map.\n"; logger.log(Level.SEVERE, message, e); } try { fileInputStream = new FileInputStream(filename); dataInputStream = new DataInputStream(fileInputStream); byte bytes[] = new byte[2048]; dataInputStream.read(bytes, 0, 1024); ByteBuffer byteBuffer = ByteBuffer.wrap(bytes); int ext[] = new int[3]; ext[0] = byteBuffer.order(byteOrder).getInt(); ext[1] = byteBuffer.order(byteOrder).getInt(); ext[2] = byteBuffer.order(byteOrder).getInt(); // mode (2 = reals, only one we accept) int mode = byteBuffer.order(byteOrder).getInt(); int ori[] = new int[3]; ori[0] = byteBuffer.order(byteOrder).getInt(); ori[1] = byteBuffer.order(byteOrder).getInt(); ori[2] = byteBuffer.order(byteOrder).getInt(); int ni[] = new int[3]; ni[0] = byteBuffer.order(byteOrder).getInt(); ni[1] = byteBuffer.order(byteOrder).getInt(); ni[2] = byteBuffer.order(byteOrder).getInt(); cellA = byteBuffer.order(byteOrder).getFloat(); cellB = byteBuffer.order(byteOrder).getFloat(); cellC = byteBuffer.order(byteOrder).getFloat(); cellAlpha = byteBuffer.order(byteOrder).getFloat(); cellBeta = byteBuffer.order(byteOrder).getFloat(); cellGamma = byteBuffer.order(byteOrder).getFloat(); int axisi[] = new int[3]; for (int i = 0; i < 3; i++) { int axis = byteBuffer.order(byteOrder).getInt(); switch (axis) { case 1: axisi[0] = i; break; case 2: axisi[1] = i; break; case 3: axisi[2] = i; break; } } min = byteBuffer.order(byteOrder).getFloat(); max = byteBuffer.order(byteOrder).getFloat(); mean = byteBuffer.order(byteOrder).getFloat(); int sg = byteBuffer.order(byteOrder).getInt(); int nsymb = byteBuffer.order(byteOrder).getInt(); int skew = byteBuffer.order(byteOrder).getInt(); for (int i = 0; i < 12; i++) { byteBuffer.order(byteOrder).getFloat(); } for (int i = 0; i < 15; i++) { byteBuffer.order(byteOrder).getInt(); } byte word[] = new byte[2048]; byteBuffer.order(byteOrder).get(word, 0, 4); String mapString = new String(word); sd = byteBuffer.order(byteOrder).getFloat(); rmsd = byteBuffer.order(byteOrder).getFloat(); if (logger.isLoggable(Level.INFO)) { StringBuilder sb = new StringBuilder(); sb.append(String.format(" Column origin: %d\t Extent: %d\n", ori[0], ext[0])); sb.append(String.format(" Row origin: %d\t Extent: %d\n", ori[1], ext[1])); sb.append(String.format(" Section origin: %d\t Extent: %d\n", ori[2], ext[2])); sb.append(String.format(" Axis order: %d %d %d\n", axisi[0], axisi[1], axisi[2])); sb.append(String.format(" Number of X, Y, Z columns: %d %d %d\n", ni[0], ni[1], ni[2])); sb.append(String.format(" Spacegroup: %d (%s)\n", sg, SpaceGroup.spaceGroupNames[sg - 1])); sb.append(String.format(" Cell: %8.3f %8.3f %8.3f %8.3f %8.3f %8.3f\n", cellA, cellB, cellC, cellAlpha, cellBeta, cellGamma)); logger.info(sb.toString()); } int nlabel = byteBuffer.order(byteOrder).getInt(); for (int i = 0; i < 10; i++) { byteBuffer.order(byteOrder).get(word, 0, 80); mapString = new String(word); } if (nsymb > 0) { byteBuffer.rewind(); dataInputStream.read(bytes, 0, nsymb); for (int i = 0; i < nsymb / 80; i += 80) { byteBuffer.order(byteOrder).get(word, 0, 80); mapString = new String(word); } } byteBuffer.rewind(); dataInputStream.read(bytes, 0, 2048); refinementdata.setData(new double[ext[0] * ext[1] * ext[2]]); int ijk[] = new int[3]; int index, x, y, z; refinementdata.setOrigin(ori[axisi[0]], ori[axisi[1]], ori[axisi[2]]); int nx = ext[axisi[0]]; int ny = ext[axisi[1]]; int nz = ext[axisi[2]]; refinementdata.setExtent(nx, ny, nz); refinementdata.setNI(ni[0], ni[1], ni[2]); for (ijk[2] = 0; ijk[2] < ext[2]; ijk[2]++) { for (ijk[1] = 0; ijk[1] < ext[1]; ijk[1]++) { for (ijk[0] = 0; ijk[0] < ext[0]; ijk[0]++) { x = ijk[axisi[0]]; y = ijk[axisi[1]]; z = ijk[axisi[2]]; index = x + nx * (y + ny * z); refinementdata.getData()[index] = byteBuffer.order(byteOrder).getFloat(); if (!byteBuffer.hasRemaining()) { byteBuffer.rewind(); dataInputStream.read(bytes, 0, 2048); } } } } fileInputStream.close(); } catch (Exception e) { String message = " Fatal exception reading CCP4 map.\n"; logger.log(Level.SEVERE, message, e); } return true; } }