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#include <iostream.h>
#include <qstring.h>
#include <qlist.h>
#include <qtextstream.h>
#include <qfile.h>
#include <qstack.h>
#include <qmessagebox.h>
#include "chemdata.h"
#include "dpoint.h"
#include "text.h"
#include "defs.h"
// 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;
}
}
cout << wholefile << endl;
} while (ptr < cdxfile.size());
wholefile.append("</CDXML>");
cout << wholefile << endl;
return wholefile;
}
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