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#include <iostream.h>
#include <qstring.h>
#include <qlist.h>
#include <qtextstream.h>
#include <qmessagebox.h>
#include <qfile.h>
#include "chemdata.h"
#include "cdxml_reader.h"
#include "dpoint.h"
#include "text.h"
#include "defs.h"
bool ChemData::load(QString fn) {
// identify file type by first few lines
QFile f(fn);
if (!f.open(IO_ReadOnly)) {
QMessageBox::warning(0, "Couldn't open file", "Could not open the file: " + fn);
return false;
}
// first, read first 8 bytes for CDX (binary ChemDraw) magic cookie
f.flush();
char cookie[10];
f.readBlock(cookie, 8);
cookie[8] = '\0';
QString qcookie(cookie);
if (qcookie == "VjCD0100") {
QString wf = CDXToCDXML(fn);
CDXML_Reader reader(this);
reader.ReadFile(wf);
return true;
}
f.reset();
// now check for text file types
QTextStream t(&f);
QString ln;
ln = t.readLine();
// pre-0.90 native format has XDRAWCHEM-1.0 in first line
if (ln.find("XDRAWCHEM-1.0") >= 0) {
f.close();
return load_legacy(fn);
}
// check second line for XML DOCTYPE tag
// indicates XML: could be CML, CDXML, or native XDC...
ln = t.readLine();
if (ln.find("DOCTYPE") >= 0) {
f.close();
return load_xml(fn);
}
// if not XML, the last type supported is MDL Molfile - try that
f.close();
return load_mdl(fn);
// if all else fails...
return false;
}
bool ChemData::save(QString fn) {
// determine save file type by extension
if (fn.right(3).lower() == QString("xdc"))
return save_native(fn);
if (fn.right(3).lower() == QString("cml"))
return save_cml(fn);
if (fn.right(3).lower() == QString("mol"))
return save_mdl(fn);
if (fn.right(3).lower() == QString("cdx"))
return save_cdx(fn);
if (fn.right(5).lower() == QString("cdxml"))
return save_cdxml(fn);
return false;
}
// Load legacy XDrawChem (0.85 and prior)
bool ChemData::load_legacy(QString fn) {
QFile f(fn);
if (!f.open(IO_ReadOnly)) return false;
QTextStream t(&f);
QString ln, dummy, tmpline;
int i1, i2, i3, i4, i5;
QList<DPoint> points;
DPoint *tp;
Text *mt;
do {
ln = t.readLine();
// read POINTs into QList points (hopefully all at beginning of file :)
if (ln.left(5) == QString("POINT")) {
tp = new DPoint;
QTextIStream(&ln) >> dummy >> i1 >> tp->x >> tp->y >> i2 >> i3;
points.append(tp);
}
// add LINEs
if (ln.left(4) == QString("LINE")) {
QTextIStream(&ln) >> dummy >> i1 >> i2 >> i3 >> i4 >> i5;
addBond(points.at(i1), points.at(i2), 1, i3, QColor(0,0,0));
}
// add UPLINEs
if (ln.left(6) == QString("UPLINE")) {
QTextIStream(&ln) >> dummy >> i1 >> i2 >> i3 >> i4 >> i5;
addBond(points.at(i1), points.at(i2), 1, 5, QColor(0,0,0));
}
// add DOWNLINEs
if (ln.left(8) == QString("DOWNLINE")) {
QTextIStream(&ln) >> dummy >> i1 >> i2 >> i3 >> i4 >> i5;
addBond(points.at(i1), points.at(i2), 1, 7, QColor(0,0,0));
}
// add ARROWs
if (ln.left(5) == QString("ARROW")) {
QTextIStream(&ln) >> dummy >> i1 >> i2;
addArrow(points.at(i1), points.at(i2), QColor(0,0,0), ARROW_REGULAR);
}
// add BRACKETs
if (ln.left(7) == QString("BRACKET")) {
QTextIStream(&ln) >> dummy >> i1 >> i2;
addBracket(points.at(i1), points.at(i2), QColor(0,0,0), BRACKET_SQUARE);
}
// add TEXT
if (ln.left(4) == QString("TEXT")) {
QTextIStream(&ln) >> tmpline >> i1;
tmpline = ln.mid(ln.find('`') + 1);
mt = new Text(r);
mt->setPoint(points.at(i1));
mt->setJustify(JUSTIFY_TOPLEFT);
mt->SetColor(QColor(0,0,0));
mt->setText(tmpline);
tmpline.fill(' ');
mt->setTextMask(tmpline);
addText(mt);
}
// add LABEL
if (ln.left(5) == QString("LABEL")) {
QTextIStream(&ln) >> tmpline >> i1;
tmpline = ln.mid(ln.find('`') + 1);
mt = new Text(r);
mt->setPoint(points.at(i1));
mt->setJustify(JUSTIFY_CENTER);
mt->SetColor(QColor(0,0,0));
mt->setText(tmpline);
tmpline.fill(' ');
mt->setTextMask(tmpline);
addText(mt);
}
} while (!t.atEnd());
cout << "Legacy: found " << points.count() << " points." << endl;
return true;
}
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