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Sourcecode: xdrawchem version File versions

cdx2cdxml.cpp

#include <iostream>
#include <qstring.h>
#include <qlist.h>
#include <qtextstream.h>
#include <qfile.h>
#include <qstack.h>
#include <qmessagebox.h>

using std::cout;
using std::endl;
using std::hex;
using std::dec;

#include "chemdata.h"
#include "dpoint.h"
#include "text.h"
#include "defs.h"

using std::cout;

// Parse property (2 byte property + 2 byte length + value)
QString ChemData::ParseProperty(QByteArray a) {
  QString propvalue;
  QString sx, sy;
  propvalue = "";

  if ( (a[0] == 0) && (a[1] == 2) ) { // position, p
    int y1 = (unsigned char)a[4] +
      (unsigned char)a[5] * 256 +
      (unsigned char)a[6] * 65536 +
      (unsigned char)a[7] * 16777216;
    int x1 = (unsigned char)a[8] +
      (unsigned char)a[9] * 256 +
      (unsigned char)a[10] * 65536 +
      (unsigned char)a[11] * 16777216;
    sx.setNum((double)x1 / 65536.0);
    sy.setNum((double)y1 / 65536.0);
    propvalue.append("p=\"");
    propvalue.append(sx);
    propvalue.append(" ");
    propvalue.append(sy);
    propvalue.append("\"");
    return propvalue;
  }
  if ( (a[0] == 4) && (a[1] == 2) ) { // bounding box
    int y1 = (unsigned char)a[4] +
      (unsigned char)a[5] * 256 +
      (unsigned char)a[6] * 65536 +
      (unsigned char)a[7] * 16777216;
    int x1 = (unsigned char)a[8] +
      (unsigned char)a[9] * 256 +
      (unsigned char)a[10] * 65536 +
      (unsigned char)a[11] * 16777216;
    int y2 = (unsigned char)a[12] +
      (unsigned char)a[13] * 256 +
      (unsigned char)a[14] * 65536 +
      (unsigned char)a[15] * 16777216;
    int x2 = (unsigned char)a[16] +
      (unsigned char)a[17] * 256 +
      (unsigned char)a[18] * 65536 +
      (unsigned char)a[19] * 16777216;
    sx.setNum((double)x1 / 65536.0);
    sy.setNum((double)y1 / 65536.0);
    QString sx2, sy2;
    sx2.setNum((double)x2 / 65536.0);
    sy2.setNum((double)y2 / 65536.0);
    propvalue.append("BoundingBox=\"");
    propvalue.append(sx);
    propvalue.append(" ");
    propvalue.append(sy);
    propvalue.append(" ");
    propvalue.append(sx2);
    propvalue.append(" ");
    propvalue.append(sy2);
    propvalue.append("\"");
    return propvalue;
  }  
  if ( (a[0] == 4) && (a[1] == 6) ) { // bond begin B
    propvalue.append("B=\"");
    int x1 = (unsigned char)a[4] +
      (unsigned char)a[5] * 256 +
      (unsigned char)a[6] * 65536 +
      (unsigned char)a[7] * 16777216;
    sx.setNum(x1);
    propvalue.append(sx);
    propvalue.append("\"");
    return propvalue;
  }
  if ( (a[0] == 5) && (a[1] == 6) ) { // bond end E
    propvalue.append("E=\"");
    int x1 = (unsigned char)a[4] +
      (unsigned char)a[5] * 256 +
      (unsigned char)a[6] * 65536 +
      (unsigned char)a[7] * 16777216;
    sx.setNum(x1);
    propvalue.append(sx);
    propvalue.append("\"");
    return propvalue;
  }
  if ( (a[0] == 0) && (a[1] == 6) ) { // bond order
    propvalue.append("Order=\"");
    int x1 = (unsigned char)a[4];
    sx.setNum(x1);
    propvalue.append(sx);
    propvalue.append("\"");
    return propvalue;
  }
  if ( (a[0] == 1) && (a[1] == 6) ) { // bond display property
    int x1 = (unsigned char)a[4];
    if (x1 == 3) propvalue = "Display=\"WedgedHashBegin\"";
    if (x1 == 6) propvalue = "Display=\"WedgeBegin\"";
    return propvalue;
  }
  if ( (a[0] == 0) && (a[1] == 10) ) { // graphic type
    if (a[4] == 1) propvalue = "GraphicType=\"Line\"";
    if (a[4] == 2) propvalue = "GraphicType=\"Arc\"";
    if (a[4] == 6) propvalue = "GraphicType=\"Bracket\"";
    if (a[4] == 7) propvalue = "GraphicType=\"Symbol\"";
    return propvalue;
  }
  if ( (a[0] == 6) && (a[1] == 10) ) { // bracket type
    if (a[4] == 0) propvalue = "BracketType=\"RoundPair\"";
    if (a[4] == 1) propvalue = "BracketType=\"SquarePair\"";
    if (a[4] == 2) propvalue = "BracketType=\"CurlyPair\"";
    return propvalue;
  }
  if ( (a[0] == 2) && (a[1] == 10) ) { // arrow type
    propvalue = "ArrowType=\"FullHead\"";
    return propvalue;
  }
  if ( (a[0] == 0) && (a[1] == 7) ) { // <s>
    propvalue.append("<s size=\"12\">");
    int x1 = (a[4] * 10) + 6;
    for (int d = x1; d < a.size(); d++) propvalue.append(a[d]);
    propvalue.append("</s>");
    return propvalue;
  }
  cout << "Unrecognized property: " << hex << (int)a[1] << " " << (int)a[0] << " [" << dec << a.size() - 4 << " bytes]" << endl;
  return QString("");
}

// Convert binary CDX to text CDXML
QString ChemData::CDXToCDXML(QString fn) {
  QFile f(fn);
  QString wholefile, proptag, stag;
  QStack<QString> tagstack;
  QString *ts;

  if (!f.open(IO_ReadOnly)) return wholefile;

  cout << "CDX ChemDraw binary file format." << endl;
  //QMessageBox::warning(r, "Can't read binary format",
  //         "This file is a ChemDraw (CDX) binary file, but this program cannot read it (yet :)");

  // make a QByteArray
  QByteArray cdxfile(f.size());
  for (int c = 0; c < f.size(); c++) {
    cdxfile[c] = f.getch();
  }
  bool opentag = false;
  // start reading tags.
  int ptr;
  ptr = 28;  // theoretically, position 28 is where the Document tag is
  // the Document tag doesn't really matter to us; we ignore most of that
  // stuff anyways...
  wholefile.append("<CDXML>");

  if ( (cdxfile[ptr] == 0) && (cdxfile[ptr+1] == -128) ) ptr = 30;
  do {  // until a <colortable>, <fonttable>, or <page> tag is found
    if ( (cdxfile[ptr] == 0) && (cdxfile[ptr+1] == 0) ) {  // end tag?
      if (tagstack.count() > 0) {
      if (opentag) wholefile.append(">");
      ts = tagstack.top();
      if ( (*ts == "</t>") && (stag.length() > 1) ) { 
        wholefile.append(stag);
        stag = "";
      }
      ts = tagstack.pop();
      wholefile.append(*ts); ptr += 2;
      opentag = false;
      } else {
      ptr += 2;
      }
      continue;
    }
    if (cdxfile[ptr+1] >= 0) { // it's a property
      int moveforward = cdxfile[ptr+3] * 256 + cdxfile[ptr+2] + 4;
      QByteArray b(moveforward);
      for (int d = 0; d < moveforward; d++) b[d] = cdxfile[ptr+d];
      proptag = ParseProperty(b);
      if ( (cdxfile[ptr] == 0) && (cdxfile[ptr+1] == 7) ) {
      stag = proptag;
      ptr += moveforward;  // move past data
      continue;
      }
      if (proptag.length() > 1) { 
      wholefile.append(" "); 
      wholefile.append(proptag); 
      }
      ptr += moveforward;  // move past data
      continue;
    }
    if ((unsigned char)cdxfile[ptr+1] == 128) { // it's an object
      if ( (tagstack.count() > 0) && opentag) wholefile.append(">");
      opentag = true;
      int local_id = 0;
      local_id = local_id + (unsigned char)cdxfile[ptr+2];
      local_id = local_id + (unsigned char)cdxfile[ptr+3] * 256;
      QString s_id;
      s_id.setNum(local_id);
      if (cdxfile[ptr] == 1) { // page object
      wholefile.append("<page ");
      wholefile.append("id=\"");
      wholefile.append(s_id);
      wholefile.append("\"");
      ts = new QString("</page>");
      tagstack.push(ts);
      ptr += 6;  // move past tag and ID
      continue;
      }
      if (cdxfile[ptr] == 3) { // fragment object
      wholefile.append("<fragment ");
      wholefile.append("id=\"");
      wholefile.append(s_id);
      wholefile.append("\"");
      ts = new QString("</fragment>");
      tagstack.push(ts);
      ptr += 6;  // move past tag and ID
      continue;
      }
      if (cdxfile[ptr] == 4) { // node object
      wholefile.append("<n ");
      wholefile.append("id=\"");
      wholefile.append(s_id);
      wholefile.append("\"");
      ts = new QString("</n>");
      tagstack.push(ts);
      ptr += 6;  // move past tag and ID
      continue;
      }
      if (cdxfile[ptr] == 5) { // bond object
      wholefile.append("<b ");
      wholefile.append("id=\"");
      wholefile.append(s_id);
      wholefile.append("\"");
      opentag = false;
      ts = new QString("/>");
      tagstack.push(ts);
      ptr += 6;  // move past tag and ID
      continue;
      }
      if (cdxfile[ptr] == 6) { // text object
      wholefile.append("<t ");
      wholefile.append("id=\"");
      wholefile.append(s_id);
      wholefile.append("\"");
      ts = new QString("</t>");
      tagstack.push(ts);
      ptr += 6;  // move past tag and ID
      continue;
      }
      if (cdxfile[ptr] == 7) { // graphic object
      wholefile.append("<graphic ");
      wholefile.append("id=\"");
      wholefile.append(s_id);
      wholefile.append("\"");
      opentag = false;
      ts = new QString("/>");
      tagstack.push(ts);
      ptr += 6;  // move past tag and ID
      continue;
      }
    }
  } while (ptr < cdxfile.size());

  wholefile.append("</CDXML>");

  cout << wholefile << endl;
  return wholefile;
}

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