├── legacy-xdrawchem-qt3 ├── autoscan.log ├── ring │ ├── caslist.txt │ ├── benzene.png │ ├── imidazole.png │ ├── cyclohexane.png │ ├── cyclopentane.png │ ├── xdrawchem_da.qm │ ├── xdrawchem_de.qm │ ├── xdrawchem_en.qm │ ├── xdrawchem_es.qm │ ├── xdrawchem_fr.qm │ ├── xdrawchem_it.qm │ ├── xdrawchem_nl.qm │ ├── xdrawchem_pl.qm │ ├── xdrawchem_ru.qm │ ├── xdrawchem-icon.png │ ├── xdrawchemrc │ ├── back.xpm │ ├── home.xpm │ ├── retro.txt │ └── forward.xpm ├── xdrawchem │ ├── sdg.cpp │ ├── .history │ ├── groupicons.h │ ├── .bookmarks │ ├── .deps │ │ └── sdg.Po │ ├── CDXConstants.h │ ├── .xvpics │ │ ├── abez.png │ │ ├── abez.xpm │ │ ├── newman.xpm │ │ ├── p_orbital.xpm │ │ ├── newman-anti.xpm │ │ ├── newman-eclipse.xpm │ │ └── symbol_ring_up.xpm │ ├── xdc_toolbutton.cpp │ ├── clipboard.h │ ├── peak.h │ ├── graphdata.h │ ├── smilesdialog.h │ ├── myfiledialog.h │ ├── paintable.h │ ├── myfiledialog.cpp │ ├── peptidebuilder.h │ ├── ringdialog.h │ ├── xdc_toolbutton.h │ ├── boldtool.xpm │ ├── italictool.xpm │ ├── underlinetool.xpm │ ├── boxtool.xpm │ ├── edittool.xpm │ ├── subscript.xpm │ ├── superscript.xpm │ ├── linetool.xpm │ ├── wavytool.xpm │ ├── curvearrowtool.xpm │ ├── filesave.xpm │ ├── tool_2d3d.h │ ├── fileopen.xpm │ ├── uptool.xpm │ ├── arrowtool.xpm │ ├── downtool.xpm │ ├── erasetool.xpm │ ├── ringtool.xpm │ ├── texttool.xpm │ ├── tool_ir.h │ ├── chaintool.xpm │ ├── netchoosedialog.h │ ├── brackettool.xpm │ ├── chemdata_mdl.cpp │ ├── tool_1h_nmr.h │ ├── tool_13c_nmr.h │ ├── fileprint.xpm │ ├── lassotool.xpm │ ├── selecttool.xpm │ ├── biotools.cpp │ ├── xml_reader.h │ ├── xruler.h │ ├── p_orbital.xpm │ ├── previewwidget.h │ ├── xdrawchem.dsw │ ├── back.xpm │ ├── home.xpm │ ├── dashtool.xpm │ ├── dyk.h │ ├── graphdialog.h │ ├── pagesetupdialog.h │ ├── forward.xpm │ ├── cuttool.xpm │ ├── symboltool.xpm │ ├── biotools.h │ ├── tooldialog.h │ ├── copytool.xpm │ └── charsel.h ├── stamp-h ├── stamp-h.in ├── stamp-h1 ├── doc │ ├── cb.png │ ├── cbf.png │ ├── cbh.png │ ├── cinna.png │ ├── uptool.png │ ├── arrowtool.png │ ├── boldtool.png │ ├── copytool.png │ ├── cuttool.png │ ├── dashtool.png │ ├── downtool.png │ ├── erasetool.png │ ├── fileopen.png │ ├── fileprint.png │ ├── filesave.png │ ├── linetool.png │ ├── pastetool.png │ ├── ringtool.png │ ├── subscript.png │ ├── texttool.png │ ├── brackettool.png │ ├── italictool.png │ ├── ringtoolbar.png │ ├── selecttool.png │ ├── superscript.png │ ├── symboltool.png │ ├── color_pulldown.png │ ├── curvearrowtool.png │ ├── font_pulldown.png │ ├── thick_pulldown.png │ ├── underlinetool.png │ ├── molinfo.html │ ├── spectra.html │ ├── helpmenu.html │ ├── functions.html │ └── groupmenu.html ├── translation │ ├── xdrawchem-it.po │ ├── xdrawchem-ru.po │ └── ChangeLog ├── TODO.txt └── mkinstalldirs ├── xdrawchem-qt5 ├── ring │ ├── caslist.txt │ ├── line1.png │ ├── line2.png │ ├── line3.png │ ├── line4.png │ ├── line5.png │ ├── benzene.png │ ├── cuttool.png │ ├── editcut.png │ ├── filenew.png │ ├── sym_1e.png │ ├── sym_2e.png │ ├── uptool.png │ ├── 6ring_boat.png │ ├── arrowtool.png │ ├── boldtool.png │ ├── chaintool.png │ ├── copytool.png │ ├── dashtool.png │ ├── downtool.png │ ├── editpaste.png │ ├── erasetool.png │ ├── fileopen.png │ ├── fileprint.png │ ├── filesave.png │ ├── imidazole.png │ ├── italictool.png │ ├── lassotool.png │ ├── linetool.png │ ├── mag_minus.png │ ├── mag_plus.png │ ├── pastetool.png │ ├── ringtool.png │ ├── selecttool.png │ ├── subscript.png │ ├── sym_minus.png │ ├── sym_plus.png │ ├── symboltool.png │ ├── texttool.png │ ├── wavytool.png │ ├── 6ring_chair.png │ ├── brackettool.png │ ├── cyclobutane.png │ ├── cyclohexane.png │ ├── cyclopentane.png │ ├── cyclopropane.png │ ├── superscript.png │ ├── sym_2e_line.png │ ├── xdrawchem_da.qm │ ├── xdrawchem_de.qm │ ├── xdrawchem_en.qm │ ├── xdrawchem_es.qm │ ├── xdrawchem_fr.qm │ ├── xdrawchem_it.qm │ ├── xdrawchem_nl.qm │ ├── xdrawchem_pl.qm │ ├── xdrawchem_ru.qm │ ├── curvearrowtool.png │ ├── cyclopentadiene.png │ ├── justifylefttool.png │ ├── sym_delta_minus.png │ ├── sym_delta_plus.png │ ├── underlinetool.png │ ├── xdrawchem-icon.png │ ├── justifycentertool.png │ ├── justifyrighttool.png │ ├── xdrawchemrc │ ├── back.xpm │ ├── home.xpm │ ├── retro.txt │ └── forward.xpm ├── doc │ ├── cb.png │ ├── cbf.png │ ├── cbh.png │ ├── cinna.png │ ├── uptool.png │ ├── boldtool.png │ ├── copytool.png │ ├── cuttool.png │ ├── dashtool.png │ ├── downtool.png │ ├── fileopen.png │ ├── filesave.png │ ├── linetool.png │ ├── ringtool.png │ ├── texttool.png │ ├── arrowtool.png │ ├── brackettool.png │ ├── erasetool.png │ ├── fileprint.png │ ├── italictool.png │ ├── pastetool.png │ ├── ringtoolbar.png │ ├── selecttool.png │ ├── subscript.png │ ├── superscript.png │ ├── symboltool.png │ ├── font_pulldown.png │ ├── underlinetool.png │ ├── color_pulldown.png │ ├── curvearrowtool.png │ ├── thick_pulldown.png │ ├── molinfo.html │ ├── spectra.html │ ├── helpmenu.html │ ├── functions.html │ └── groupmenu.html ├── translation │ ├── xdrawchem-it.po │ └── xdrawchem-ru.po ├── xdrawchem │ ├── xdc_toolbutton.cpp │ ├── graphdata.h │ ├── clipboard.h │ ├── peak.h │ ├── smilesdialog.h │ ├── xdc_toolbutton.h │ ├── boldtool.xpm │ ├── italictool.xpm │ ├── underlinetool.xpm │ ├── paintable.h │ ├── boxtool.xpm │ ├── chemdata_mdl.cpp │ ├── myfiledialog.h │ ├── edittool.xpm │ ├── renderarea.h │ ├── subscript.xpm │ ├── superscript.xpm │ ├── linetool.xpm │ ├── wavytool.xpm │ ├── curvearrowtool.xpm │ ├── filesave.xpm │ ├── peptidebuilder.h │ ├── tool_2d3d.h │ ├── renderarea.cpp │ ├── fileopen.xpm │ ├── ringdialog.h │ ├── downtool.xpm │ ├── ringtool.xpm │ ├── texttool.xpm │ ├── tool_ir.h │ ├── uptool.xpm │ ├── arrowtool.xpm │ ├── erasetool.xpm │ ├── chaintool.xpm │ ├── brackettool.xpm │ ├── tool_1h_nmr.h │ ├── tool_13c_nmr.h │ ├── fileprint.xpm │ ├── lassotool.xpm │ ├── selecttool.xpm │ ├── p_orbital.xpm │ ├── xdc_textedit.h │ ├── xruler.h │ ├── netchoosedialog.h │ ├── biotools.cpp │ ├── back.xpm │ ├── home.xpm │ ├── myfiledialog.cpp │ ├── dashtool.xpm │ ├── forward.xpm │ ├── colorbutton.h │ ├── cuttool.xpm │ ├── dyk.h │ ├── symboltool.xpm │ ├── xml_reader.h │ ├── biotools.h │ ├── previewwidget.h │ ├── graphdialog.h │ ├── pagesetupdialog.h │ ├── copytool.xpm │ └── tooldialog.h ├── README.md └── TODO.txt ├── legacy-xdrawchem-qt4 ├── ring │ ├── caslist.txt │ ├── line1.png │ ├── line2.png │ ├── line3.png │ ├── line4.png │ ├── line5.png │ ├── benzene.png │ ├── boldtool.png │ ├── copytool.png │ ├── cuttool.png │ ├── dashtool.png │ ├── downtool.png │ ├── editcut.png │ ├── filenew.png │ ├── fileopen.png │ ├── filesave.png │ ├── linetool.png │ ├── mag_plus.png │ ├── ringtool.png │ ├── sym_1e.png │ ├── sym_2e.png │ ├── sym_plus.png │ ├── texttool.png │ ├── uptool.png │ ├── wavytool.png │ ├── 6ring_boat.png │ ├── arrowtool.png │ ├── chaintool.png │ ├── editpaste.png │ ├── erasetool.png │ ├── fileprint.png │ ├── imidazole.png │ ├── italictool.png │ ├── lassotool.png │ ├── mag_minus.png │ ├── pastetool.png │ ├── selecttool.png │ ├── subscript.png │ ├── sym_minus.png │ ├── symboltool.png │ ├── 6ring_chair.png │ ├── brackettool.png │ ├── cyclobutane.png │ ├── cyclohexane.png │ ├── cyclopentane.png │ ├── cyclopropane.png │ ├── superscript.png │ ├── sym_2e_line.png │ ├── underlinetool.png │ ├── xdrawchem_da.qm │ ├── xdrawchem_de.qm │ ├── xdrawchem_en.qm │ ├── xdrawchem_es.qm │ ├── xdrawchem_fr.qm │ ├── xdrawchem_it.qm │ ├── xdrawchem_nl.qm │ ├── xdrawchem_pl.qm │ ├── xdrawchem_ru.qm │ ├── curvearrowtool.png │ ├── cyclopentadiene.png │ ├── justifylefttool.png │ ├── sym_delta_minus.png │ ├── sym_delta_plus.png │ ├── xdrawchem-icon.png │ ├── justifycentertool.png │ ├── justifyrighttool.png │ ├── xdrawchemrc │ ├── back.xpm │ ├── home.xpm │ ├── retro.txt │ └── forward.xpm ├── doc │ ├── cb.png │ ├── cbf.png │ ├── cbh.png │ ├── cinna.png │ ├── uptool.png │ ├── arrowtool.png │ ├── boldtool.png │ ├── copytool.png │ ├── cuttool.png │ ├── dashtool.png │ ├── downtool.png │ ├── erasetool.png │ ├── fileopen.png │ ├── fileprint.png │ ├── filesave.png │ ├── linetool.png │ ├── pastetool.png │ ├── ringtool.png │ ├── subscript.png │ ├── texttool.png │ ├── brackettool.png │ ├── italictool.png │ ├── ringtoolbar.png │ ├── selecttool.png │ ├── superscript.png │ ├── symboltool.png │ ├── color_pulldown.png │ ├── curvearrowtool.png │ ├── font_pulldown.png │ ├── thick_pulldown.png │ ├── underlinetool.png │ ├── molinfo.html │ ├── spectra.html │ ├── helpmenu.html │ ├── functions.html │ └── groupmenu.html ├── translation │ ├── xdrawchem-it.po │ └── xdrawchem-ru.po ├── xdrawchem │ ├── xdc_toolbutton.cpp │ ├── graphdata.h │ ├── clipboard.h │ ├── peak.h │ ├── smilesdialog.h │ ├── xdc_toolbutton.h │ ├── boldtool.xpm │ ├── italictool.xpm │ ├── myfiledialog.h │ ├── paintable.h │ ├── underlinetool.xpm │ ├── boxtool.xpm │ ├── chemdata_mdl.cpp │ ├── edittool.xpm │ ├── renderarea.h │ ├── subscript.xpm │ ├── superscript.xpm │ ├── linetool.xpm │ ├── wavytool.xpm │ ├── curvearrowtool.xpm │ ├── filesave.xpm │ ├── peptidebuilder.h │ ├── tool_2d3d.h │ ├── renderarea.cpp │ ├── fileopen.xpm │ ├── ringdialog.h │ ├── myfiledialog.cpp │ ├── uptool.xpm │ ├── arrowtool.xpm │ ├── downtool.xpm │ ├── erasetool.xpm │ ├── ringtool.xpm │ ├── texttool.xpm │ ├── tool_ir.h │ ├── chaintool.xpm │ ├── brackettool.xpm │ ├── tool_1h_nmr.h │ ├── tool_13c_nmr.h │ ├── fileprint.xpm │ ├── lassotool.xpm │ ├── selecttool.xpm │ ├── netchoosedialog.h │ ├── p_orbital.xpm │ ├── xruler.h │ ├── biotools.cpp │ ├── back.xpm │ ├── home.xpm │ ├── dashtool.xpm │ ├── forward.xpm │ ├── colorbutton.h │ ├── cuttool.xpm │ ├── dyk.h │ ├── symboltool.xpm │ ├── xml_reader.h │ ├── biotools.h │ ├── previewwidget.h │ ├── graphdialog.h │ ├── pagesetupdialog.h │ ├── copytool.xpm │ └── tooldialog.h ├── README └── TODO.txt └── .gitignore /legacy-xdrawchem-qt3/autoscan.log: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/ring/xdrawchemrc: -------------------------------------------------------------------------------- 1 | FIXED_ARROW false 2 | FIXED_BOND true 3 | FIX_HYDROGENS false 4 | ARROW_LENGTH 50 5 | ARROW_ANGLE 15 6 | BOND_LENGTH 25 7 | BOND_ANGLE 15 8 | DBOND_OFFSET 1 9 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/xdc_toolbutton.cpp: -------------------------------------------------------------------------------- 1 | #include "xdc_toolbutton.h" 2 | 3 | XDC_ToolButton::XDC_ToolButton(QWidget *parent, QString name) : 4 | QToolButton() { 5 | fn = name; 6 | } 7 | 8 | void XDC_ToolButton::trigger() { 9 | emit IncludeFile(fn); 10 | } 11 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/xdc_toolbutton.cpp: -------------------------------------------------------------------------------- 1 | #include "xdc_toolbutton.h" 2 | 3 | XDC_ToolButton::XDC_ToolButton(QWidget *parent, QString name) : 4 | QToolButton() { 5 | fn = name; 6 | } 7 | 8 | void XDC_ToolButton::trigger() { 9 | emit IncludeFile(fn); 10 | } 11 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/xdc_toolbutton.cpp: -------------------------------------------------------------------------------- 1 | #include "xdc_toolbutton.h" 2 | 3 | XDC_ToolButton::XDC_ToolButton(QWidget *parent, QString name) : 4 | QToolButton(parent, name) { 5 | fn = name; 6 | } 7 | 8 | void XDC_ToolButton::trigger() { 9 | emit IncludeFile(fn); 10 | } 11 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/clipboard.h: -------------------------------------------------------------------------------- 1 | #ifndef CLIPBOARD_H 2 | #define CLIPBOARD_H 3 | 4 | #include 5 | 6 | #include "drawable.h" 7 | 8 | class Clipboard { 9 | public: 10 | Clipboard() { } 11 | QPtrList objects; 12 | void clear() { objects.clear(); } 13 | }; 14 | 15 | #endif 16 | 17 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/peak.h: -------------------------------------------------------------------------------- 1 | #ifndef PEAK_H 2 | #define PEAK_H 3 | 4 | #define PEAK_REACTANT 1 5 | #define PEAK_PRODUCT 2 6 | 7 | class Peak { 8 | public: 9 | int r_p; // reactant or product? 10 | double value; 11 | int multiplicity; 12 | int intensity; 13 | QString comment; 14 | }; 15 | 16 | #endif 17 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/graphdata.h: -------------------------------------------------------------------------------- 1 | #ifndef GRAPHDATA_H 2 | #define GRAPHDATA_H 3 | 4 | class GraphData { 5 | public: 6 | double value; 7 | QString label; 8 | QString fulltext; 9 | int intensity; 10 | bool drawlabel; 11 | QColor pcolor; 12 | GraphData() { drawlabel = false; intensity = 1; pcolor = QColor(0,0,0); } 13 | }; 14 | 15 | #endif 16 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/smilesdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef SMILESDIALOG_H 2 | #define SMILESDIALOG_H 3 | 4 | #include 5 | #include 6 | 7 | class SmilesDialog:public QDialog { 8 | Q_OBJECT 9 | public: 10 | SmilesDialog(QWidget *parent, QString name); 11 | QString getSMILES(void); 12 | 13 | private: 14 | QLineEdit *tf_smiles; 15 | }; 16 | 17 | #endif 18 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/README: -------------------------------------------------------------------------------- 1 | these are additional cmake modules required for compiling KDE3 or KDE4 2 | applications with cmake. Some of them are enhanced versions of the files 3 | coming with cmake, some of them are NOT yet part of cmake. 4 | To use them, copy them into the cmake Module directory or 5 | run "cmake ." followed by "make install" 6 | 7 | Alex 8 | 9 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/myfiledialog.h: -------------------------------------------------------------------------------- 1 | #ifndef MYFILEDIALOG_H 2 | #define MYFILEDIALOG_H 3 | 4 | #include 5 | #include 6 | 7 | class MyFileDialog:public QFileDialog { 8 | Q_OBJECT 9 | public: 10 | MyFileDialog(QWidget *parent, QString name); 11 | bool isTransparent(); 12 | 13 | private: 14 | QCheckBox *trans_toggle; 15 | }; 16 | 17 | #endif 18 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/graphdata.h: -------------------------------------------------------------------------------- 1 | #ifndef GRAPHDATA_H 2 | #define GRAPHDATA_H 3 | 4 | #include 5 | 6 | class GraphData { 7 | public: 8 | double value; 9 | QString label; 10 | QString fulltext; 11 | int intensity; 12 | bool drawlabel; 13 | QColor pcolor; 14 | GraphData() { drawlabel = false; intensity = 1; pcolor = QColor(0,0,0); } 15 | }; 16 | 17 | #endif 18 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/graphdata.h: -------------------------------------------------------------------------------- 1 | #ifndef GRAPHDATA_H 2 | #define GRAPHDATA_H 3 | 4 | #include 5 | 6 | class GraphData { 7 | public: 8 | double value; 9 | QString label; 10 | QString fulltext; 11 | int intensity; 12 | bool drawlabel; 13 | QColor pcolor; 14 | GraphData() { drawlabel = false; intensity = 1; pcolor = QColor(0,0,0); } 15 | }; 16 | 17 | #endif 18 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/paintable.h: -------------------------------------------------------------------------------- 1 | #ifndef PAINTABLE_H 2 | #define PAINTABLE_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | class Paintable { 9 | public: 10 | int op; 11 | QPoint a; 12 | QPoint b; 13 | QPoint b1; 14 | QColor c; 15 | QFont f; 16 | QChar ch; 17 | QString st; 18 | QPixmap p; 19 | int s; 20 | int t; 21 | }; 22 | 23 | #endif 24 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/clipboard.h: -------------------------------------------------------------------------------- 1 | #ifndef CLIPBOARD_H 2 | #define CLIPBOARD_H 3 | 4 | #include 5 | 6 | #include "drawable.h" 7 | 8 | class Clipboard 9 | { 10 | public: 11 | Clipboard() {} 12 | QList objects; 13 | void clear() { objects.clear(); } 14 | }; 15 | 16 | #endif 17 | 18 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 19 | 20 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/translation/ChangeLog: -------------------------------------------------------------------------------- 1 | # utf-8 2 | 3 | 2006-01-18 Daniel Leidert 4 | 5 | * xdrawchem-de.po: Update to include fixes taken from the Debian 6 | project. Thanks to Jens Seidel. (Debian bug #313855) 7 | 8 | 2005-12-13 Daniel Leidert 9 | 10 | * ChangeLog: fixed format. 11 | 12 | * xdrawchem-de.po: Updates for the 1.9.9 release. 13 | 14 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/myfiledialog.cpp: -------------------------------------------------------------------------------- 1 | #include "myfiledialog.h" 2 | 3 | MyFileDialog::MyFileDialog( QWidget* parent, QString name ) : 4 | QFileDialog( parent, name, true ) 5 | { 6 | trans_toggle = new QCheckBox( tr("Transparent"), this ); 7 | trans_toggle->setChecked(false); 8 | addWidgets( 0, trans_toggle, 0 ); 9 | } 10 | 11 | bool MyFileDialog::isTransparent() { return trans_toggle->isChecked(); } 12 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/clipboard.h: -------------------------------------------------------------------------------- 1 | #ifndef CLIPBOARD_H 2 | #define CLIPBOARD_H 3 | 4 | #include 5 | 6 | #include "drawable.h" 7 | 8 | class Clipboard 9 | { 10 | public: 11 | Clipboard() {} 12 | QList objects; 13 | void clear() { objects.clear(); } 14 | }; 15 | 16 | #endif 17 | 18 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 19 | 20 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/peak.h: -------------------------------------------------------------------------------- 1 | #ifndef PEAK_H 2 | #define PEAK_H 3 | 4 | #define PEAK_REACTANT 1 5 | #define PEAK_PRODUCT 2 6 | 7 | class Peak 8 | { 9 | public: 10 | int r_p; // reactant or product? 11 | double value; 12 | int multiplicity; 13 | int intensity; 14 | QString comment; 15 | }; 16 | 17 | #endif 18 | 19 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 20 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/peak.h: -------------------------------------------------------------------------------- 1 | #ifndef PEAK_H 2 | #define PEAK_H 3 | 4 | #define PEAK_REACTANT 1 5 | #define PEAK_PRODUCT 2 6 | 7 | class Peak 8 | { 9 | public: 10 | int r_p; // reactant or product? 11 | double value; 12 | int multiplicity; 13 | int intensity; 14 | QString comment; 15 | }; 16 | 17 | #endif 18 | 19 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 20 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/peptidebuilder.h: -------------------------------------------------------------------------------- 1 | #ifndef PEPTDIALOG_H 2 | #define PEPTDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | class PeptDialog:public QDialog { 9 | Q_OBJECT 10 | public: 11 | PeptDialog(QWidget *parent, QString name); 12 | QString getPeptide(); 13 | 14 | public slots: 15 | void buttonPress(int); 16 | 17 | private: 18 | QLineEdit *peptide; 19 | }; 20 | 21 | #endif 22 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/ringdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef RINGDIALOG_H 2 | #define RINGDIALOG_H 3 | 4 | #include 5 | 6 | class QComboBox; 7 | 8 | class RingDialog:public QDialog { 9 | Q_OBJECT 10 | public: 11 | RingDialog(QWidget *parent, QString name); 12 | QString getFile(void) { return fn; } 13 | 14 | public slots: 15 | void fromComboBox(int); 16 | 17 | private: 18 | QString fn; 19 | QComboBox *filelist; 20 | }; 21 | 22 | #endif 23 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/smilesdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef SMILESDIALOG_H 2 | #define SMILESDIALOG_H 3 | 4 | #include 5 | #include 6 | 7 | class SmilesDialog : public QDialog 8 | { 9 | public: 10 | SmilesDialog( QWidget *parent ); 11 | QString getSMILES(); 12 | 13 | private: 14 | QLineEdit *smilesInput; 15 | }; 16 | 17 | #endif 18 | 19 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 20 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/xdc_toolbutton.h: -------------------------------------------------------------------------------- 1 | #ifndef XDC_TB_H 2 | #define XDC_TB_H 3 | 4 | #include 5 | #include 6 | 7 | class XDC_ToolButton : public QToolButton { 8 | Q_OBJECT 9 | 10 | public: 11 | XDC_ToolButton(QWidget *parent, QString name); 12 | 13 | public slots: 14 | void trigger(); 15 | 16 | signals: 17 | void IncludeFile(QString); 18 | 19 | private: 20 | QString fn; 21 | }; 22 | 23 | #endif 24 | -------------------------------------------------------------------------------- /xdrawchem-qt5/doc/molinfo.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Molecule information 4 | 5 | 6 |

Molecule information dialog 7 |

This window shows data about the selected molecule. 8 |

Check a box and press OK to paste certain information into the drawing. 9 |

Click Cancel to close the dialog. 10 |

Main help page 11 | 12 | 13 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/doc/molinfo.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Molecule information 4 | 5 | 6 |

Molecule information dialog 7 |

This window shows data about the selected molecule. 8 |

Check a box and press OK to paste certain information into the drawing. 9 |

Click Cancel to close the dialog. 10 |

Main help page 11 | 12 | 13 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/xdc_toolbutton.h: -------------------------------------------------------------------------------- 1 | #ifndef XDC_TB_H 2 | #define XDC_TB_H 3 | 4 | #include 5 | #include 6 | 7 | class XDC_ToolButton : public QToolButton { 8 | Q_OBJECT 9 | 10 | public: 11 | XDC_ToolButton(QWidget *parent, QString name); 12 | 13 | public slots: 14 | void trigger(); 15 | 16 | signals: 17 | void IncludeFile(QString); 18 | 19 | private: 20 | QString fn; 21 | }; 22 | 23 | #endif 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/doc/molinfo.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Molecule information 4 | 5 | 6 |

Molecule information dialog 7 |

This window shows data about the selected molecule. 8 |

Check a box and press OK to paste certain information into the drawing. 9 |

Click Cancel to close the dialog. 10 |

Main help page 11 | 12 | 13 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/smilesdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef SMILESDIALOG_H 2 | #define SMILESDIALOG_H 3 | 4 | #include 5 | #include 6 | 7 | class SmilesDialog : public QDialog 8 | { 9 | public: 10 | SmilesDialog( QWidget *parent ); 11 | QString getSMILES(); 12 | 13 | private: 14 | QLineEdit *smilesInput; 15 | }; 16 | 17 | #endif 18 | 19 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 20 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/xdc_toolbutton.h: -------------------------------------------------------------------------------- 1 | #ifndef XDC_TB_H 2 | #define XDC_TB_H 3 | 4 | #include 5 | #include 6 | 7 | class XDC_ToolButton : public QToolButton { 8 | Q_OBJECT 9 | 10 | public: 11 | XDC_ToolButton(QWidget *parent, QString name); 12 | 13 | public slots: 14 | void trigger(); 15 | 16 | signals: 17 | void IncludeFile(QString); 18 | 19 | private: 20 | QString fn; 21 | }; 22 | 23 | #endif 24 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/boldtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * boldtool_xpm[] = { 3 | "16 13 2 1", 4 | ". c None", 5 | "+ c #000000", 6 | "................", 7 | "................", 8 | "....+++++++.....", 9 | ".....++..+++....", 10 | ".....++...++....", 11 | ".....++..++.....", 12 | ".....+++++......", 13 | ".....++..+++....", 14 | ".....++...++....", 15 | ".....++..+++....", 16 | "....+++++++.....", 17 | "................", 18 | "................"}; 19 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/italictool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * italictool_xpm[] = { 3 | "16 13 2 1", 4 | " c None", 5 | "@ c #000000", 6 | " ", 7 | " ", 8 | " @@ ", 9 | " @@ ", 10 | " ", 11 | " @@ ", 12 | " @@ ", 13 | " @@ ", 14 | " @@ ", 15 | " @@ ", 16 | " @@@ ", 17 | " ", 18 | " "}; 19 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/boldtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * boldtool_xpm[] = { 3 | "16 13 2 1", 4 | ". c None", 5 | "+ c #000000", 6 | "................", 7 | "................", 8 | "....+++++++.....", 9 | ".....++..+++....", 10 | ".....++...++....", 11 | ".....++..++.....", 12 | ".....+++++......", 13 | ".....++..+++....", 14 | ".....++...++....", 15 | ".....++..+++....", 16 | "....+++++++.....", 17 | "................", 18 | "................"}; 19 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/italictool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * italictool_xpm[] = { 3 | "16 13 2 1", 4 | " c None", 5 | "@ c #000000", 6 | " ", 7 | " ", 8 | " @@ ", 9 | " @@ ", 10 | " ", 11 | " @@ ", 12 | " @@ ", 13 | " @@ ", 14 | " @@ ", 15 | " @@ ", 16 | " @@@ ", 17 | " ", 18 | " "}; 19 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/boldtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * boldtool_xpm[] = { 3 | "16 13 2 1", 4 | ". c None", 5 | "+ c #000000", 6 | "................", 7 | "................", 8 | "....+++++++.....", 9 | ".....++..+++....", 10 | ".....++...++....", 11 | ".....++..++.....", 12 | ".....+++++......", 13 | ".....++..+++....", 14 | ".....++...++....", 15 | ".....++..+++....", 16 | "....+++++++.....", 17 | "................", 18 | "................"}; 19 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/italictool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * italictool_xpm[] = { 3 | "16 13 2 1", 4 | " c None", 5 | "@ c #000000", 6 | " ", 7 | " ", 8 | " @@ ", 9 | " @@ ", 10 | " ", 11 | " @@ ", 12 | " @@ ", 13 | " @@ ", 14 | " @@ ", 15 | " @@ ", 16 | " @@@ ", 17 | " ", 18 | " "}; 19 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/myfiledialog.h: -------------------------------------------------------------------------------- 1 | #ifndef MYFILEDIALOG_H 2 | #define MYFILEDIALOG_H 3 | 4 | #include 5 | #include 6 | 7 | class MyFileDialog : public QFileDialog 8 | { 9 | public: 10 | MyFileDialog( QWidget *parent ); 11 | bool isTransparent(); 12 | 13 | private: 14 | QCheckBox *trans_toggle; 15 | }; 16 | 17 | #endif 18 | 19 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 20 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/underlinetool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * underlinetool_xpm[] = { 3 | "16 13 2 1", 4 | " c None", 5 | "@ c #000000", 6 | " ", 7 | " ", 8 | " ", 9 | " @@ @@ ", 10 | " @@ @@ ", 11 | " @@ @@ ", 12 | " @@ @@ ", 13 | " @@@@@ ", 14 | " @@ @@ ", 15 | " ", 16 | " @@@@@@ ", 17 | " ", 18 | " "}; 19 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/paintable.h: -------------------------------------------------------------------------------- 1 | #ifndef PAINTABLE_H 2 | #define PAINTABLE_H 3 | 4 | #include 5 | 6 | class Paintable 7 | { 8 | public: 9 | int op; 10 | QPoint a; 11 | QPoint b; 12 | QPoint b1; 13 | QColor c; 14 | QFont f; 15 | QChar ch; 16 | QString st; 17 | QPixmap p; 18 | int s; 19 | int t; 20 | }; 21 | 22 | #endif 23 | 24 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 25 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/underlinetool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * underlinetool_xpm[] = { 3 | "16 13 2 1", 4 | " c None", 5 | "@ c #000000", 6 | " ", 7 | " ", 8 | " ", 9 | " @@ @@ ", 10 | " @@ @@ ", 11 | " @@ @@ ", 12 | " @@ @@ ", 13 | " @@@@@ ", 14 | " @@ @@ ", 15 | " ", 16 | " @@@@@@ ", 17 | " ", 18 | " "}; 19 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/paintable.h: -------------------------------------------------------------------------------- 1 | #ifndef PAINTABLE_H 2 | #define PAINTABLE_H 3 | 4 | #include 5 | 6 | class Paintable 7 | { 8 | public: 9 | int op; 10 | QPoint a; 11 | QPoint b; 12 | QPoint b1; 13 | QColor c; 14 | QFont f; 15 | QChar ch; 16 | QString st; 17 | QPixmap p; 18 | int s; 19 | int t; 20 | }; 21 | 22 | #endif 23 | 24 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 25 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/underlinetool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * underlinetool_xpm[] = { 3 | "16 13 2 1", 4 | " c None", 5 | "@ c #000000", 6 | " ", 7 | " ", 8 | " ", 9 | " @@ @@ ", 10 | " @@ @@ ", 11 | " @@ @@ ", 12 | " @@ @@ ", 13 | " @@@@@ ", 14 | " @@ @@ ", 15 | " ", 16 | " @@@@@@ ", 17 | " ", 18 | " "}; 19 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/boxtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *boxtool[] = 3 | { 4 | "16 13 2 1", 5 | "A c #040404040404", 6 | "B c #F3F3F7F7F3F3", 7 | "BBBBBBBBBBBBBBBB", 8 | "BBBBBBBBBBBBBBBB", 9 | "BBAAAAAAAAAAAABB", 10 | "BBABBBBBBBBBBABB", 11 | "BBABBBBBBBBBBABB", 12 | "BBABBBBBBBBBBABB", 13 | "BBABBBBBBBBBBABB", 14 | "BBABBBBBBBBBBABB", 15 | "BBABBBBBBBBBBABB", 16 | "BBABBBBBBBBBBABB", 17 | "BBAAAAAAAAAAAABB", 18 | "BBBBBBBBBBBBBBBB", 19 | "BBBBBBBBBBBBBBBB", 20 | }; 21 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/chemdata_mdl.cpp: -------------------------------------------------------------------------------- 1 | #include "chemdata.h" 2 | #include "dpoint.h" 3 | #include "text.h" 4 | #include "defs.h" 5 | 6 | bool ChemData::load_mdl( QString fn ) 7 | { 8 | return false; 9 | } 10 | 11 | bool ChemData::ProcessMDL( QString wf ) 12 | { 13 | return false; 14 | } 15 | 16 | bool ChemData::save_mdl( QString fn ) 17 | { 18 | return false; 19 | } 20 | 21 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 22 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/myfiledialog.h: -------------------------------------------------------------------------------- 1 | #ifndef MYFILEDIALOG_H 2 | #define MYFILEDIALOG_H 3 | 4 | #include 5 | #include 6 | 7 | class MyFileDialog : public QFileDialog 8 | { 9 | Q_OBJECT 10 | public: 11 | MyFileDialog( QWidget *parent ); 12 | bool isTransparent(); 13 | 14 | private: 15 | QCheckBox *trans_toggle; 16 | }; 17 | 18 | #endif 19 | 20 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 21 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/edittool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *edittool[] = 3 | { 4 | "16 13 2 1", 5 | "A c #040404040404", 6 | "B c #F3F3F7F7F3F3", 7 | "BBBBBBBBBBBBBBBB", 8 | "BBBBBBBBBBBBBBBB", 9 | "BAAABAABBAAABAAA", 10 | "BABBBABABBABBBAB", 11 | "BABBBABABBABBBAB", 12 | "BABBBABABBABBBAB", 13 | "BAABBABABBABBBAB", 14 | "BABBBABABBABBBAB", 15 | "BABBBABABBABBBAB", 16 | "BABBBABABBABBBAB", 17 | "BAAABAABBAAABBAB", 18 | "BBBBBBBBBBBBBBBB", 19 | "BBBBBBBBBBBBBBBB", 20 | }; 21 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/renderarea.h: -------------------------------------------------------------------------------- 1 | #ifndef RENDERAREA_H 2 | #define RENDERAREA_H 3 | 4 | #include 5 | 6 | 7 | class RenderArea : public QScrollArea 8 | { 9 | Q_OBJECT 10 | 11 | public: 12 | RenderArea( QWidget *parent = 0 ); 13 | void scrollContentsBy ( int dx, int dy ); 14 | 15 | signals: 16 | void scrolled( int x, int y ); 17 | }; 18 | 19 | #endif 20 | 21 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 22 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/subscript.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * subscript_xpm[] = { 3 | "16 13 3 1", 4 | " c None", 5 | ". c #000000", 6 | "+ c #FF0000", 7 | " ", 8 | " . . ", 9 | " . . ", 10 | " . . ", 11 | " . ", 12 | " . . ", 13 | " . . ++ ", 14 | " . . + + ", 15 | " + ", 16 | " + ", 17 | " ++++ ", 18 | " ", 19 | " "}; 20 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/superscript.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * superscript_xpm[] = { 3 | "16 13 3 1", 4 | " c None", 5 | ". c #0000FF", 6 | "+ c #000000", 7 | " ", 8 | " .. ", 9 | " . . ", 10 | " . ", 11 | " . ", 12 | " + + .... ", 13 | " + + ", 14 | " + + ", 15 | " + ", 16 | " + + ", 17 | " + + ", 18 | " + + ", 19 | " "}; 20 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/boxtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *boxtool[] = 3 | { 4 | "16 13 2 1", 5 | "A c #040404040404", 6 | "B c #F3F3F7F7F3F3", 7 | "BBBBBBBBBBBBBBBB", 8 | "BBBBBBBBBBBBBBBB", 9 | "BBAAAAAAAAAAAABB", 10 | "BBABBBBBBBBBBABB", 11 | "BBABBBBBBBBBBABB", 12 | "BBABBBBBBBBBBABB", 13 | "BBABBBBBBBBBBABB", 14 | "BBABBBBBBBBBBABB", 15 | "BBABBBBBBBBBBABB", 16 | "BBABBBBBBBBBBABB", 17 | "BBAAAAAAAAAAAABB", 18 | "BBBBBBBBBBBBBBBB", 19 | "BBBBBBBBBBBBBBBB", 20 | }; 21 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/edittool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *edittool[] = 3 | { 4 | "16 13 2 1", 5 | "A c #040404040404", 6 | "B c #F3F3F7F7F3F3", 7 | "BBBBBBBBBBBBBBBB", 8 | "BBBBBBBBBBBBBBBB", 9 | "BAAABAABBAAABAAA", 10 | "BABBBABABBABBBAB", 11 | "BABBBABABBABBBAB", 12 | "BABBBABABBABBBAB", 13 | "BAABBABABBABBBAB", 14 | "BABBBABABBABBBAB", 15 | "BABBBABABBABBBAB", 16 | "BABBBABABBABBBAB", 17 | "BAAABAABBAAABBAB", 18 | "BBBBBBBBBBBBBBBB", 19 | "BBBBBBBBBBBBBBBB", 20 | }; 21 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/subscript.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * subscript_xpm[] = { 3 | "16 13 3 1", 4 | " c None", 5 | ". c #000000", 6 | "+ c #FF0000", 7 | " ", 8 | " . . ", 9 | " . . ", 10 | " . . ", 11 | " . ", 12 | " . . ", 13 | " . . ++ ", 14 | " . . + + ", 15 | " + ", 16 | " + ", 17 | " ++++ ", 18 | " ", 19 | " "}; 20 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/boxtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *boxtool[] = 3 | { 4 | "16 13 2 1", 5 | "A c #040404040404", 6 | "B c #F3F3F7F7F3F3", 7 | "BBBBBBBBBBBBBBBB", 8 | "BBBBBBBBBBBBBBBB", 9 | "BBAAAAAAAAAAAABB", 10 | "BBABBBBBBBBBBABB", 11 | "BBABBBBBBBBBBABB", 12 | "BBABBBBBBBBBBABB", 13 | "BBABBBBBBBBBBABB", 14 | "BBABBBBBBBBBBABB", 15 | "BBABBBBBBBBBBABB", 16 | "BBABBBBBBBBBBABB", 17 | "BBAAAAAAAAAAAABB", 18 | "BBBBBBBBBBBBBBBB", 19 | "BBBBBBBBBBBBBBBB", 20 | }; 21 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/chemdata_mdl.cpp: -------------------------------------------------------------------------------- 1 | #include "chemdata.h" 2 | #include "dpoint.h" 3 | #include "text.h" 4 | #include "defs.h" 5 | 6 | bool ChemData::load_mdl( QString fn ) 7 | { 8 | return false; 9 | } 10 | 11 | bool ChemData::ProcessMDL( QString wf ) 12 | { 13 | return false; 14 | } 15 | 16 | bool ChemData::save_mdl( QString fn ) 17 | { 18 | return false; 19 | } 20 | 21 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 22 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/edittool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *edittool[] = 3 | { 4 | "16 13 2 1", 5 | "A c #040404040404", 6 | "B c #F3F3F7F7F3F3", 7 | "BBBBBBBBBBBBBBBB", 8 | "BBBBBBBBBBBBBBBB", 9 | "BAAABAABBAAABAAA", 10 | "BABBBABABBABBBAB", 11 | "BABBBABABBABBBAB", 12 | "BABBBABABBABBBAB", 13 | "BAABBABABBABBBAB", 14 | "BABBBABABBABBBAB", 15 | "BABBBABABBABBBAB", 16 | "BABBBABABBABBBAB", 17 | "BAAABAABBAAABBAB", 18 | "BBBBBBBBBBBBBBBB", 19 | "BBBBBBBBBBBBBBBB", 20 | }; 21 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/renderarea.h: -------------------------------------------------------------------------------- 1 | #ifndef RENDERAREA_H 2 | #define RENDERAREA_H 3 | 4 | #include 5 | 6 | 7 | class RenderArea : public QScrollArea 8 | { 9 | Q_OBJECT 10 | 11 | public: 12 | RenderArea( QWidget *parent = 0 ); 13 | void scrollContentsBy ( int dx, int dy ); 14 | 15 | signals: 16 | void scrolled( int x, int y ); 17 | }; 18 | 19 | #endif 20 | 21 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 22 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/subscript.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * subscript_xpm[] = { 3 | "16 13 3 1", 4 | " c None", 5 | ". c #000000", 6 | "+ c #FF0000", 7 | " ", 8 | " . . ", 9 | " . . ", 10 | " . . ", 11 | " . ", 12 | " . . ", 13 | " . . ++ ", 14 | " . . + + ", 15 | " + ", 16 | " + ", 17 | " ++++ ", 18 | " ", 19 | " "}; 20 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/superscript.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * superscript_xpm[] = { 3 | "16 13 3 1", 4 | " c None", 5 | ". c #0000FF", 6 | "+ c #000000", 7 | " ", 8 | " .. ", 9 | " . . ", 10 | " . ", 11 | " . ", 12 | " + + .... ", 13 | " + + ", 14 | " + + ", 15 | " + ", 16 | " + + ", 17 | " + + ", 18 | " + + ", 19 | " "}; 20 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/superscript.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * superscript_xpm[] = { 3 | "16 13 3 1", 4 | " c None", 5 | ". c #0000FF", 6 | "+ c #000000", 7 | " ", 8 | " .. ", 9 | " . . ", 10 | " . ", 11 | " . ", 12 | " + + .... ", 13 | " + + ", 14 | " + + ", 15 | " + ", 16 | " + + ", 17 | " + + ", 18 | " + + ", 19 | " "}; 20 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/linetool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *linetool[] = 3 | { 4 | "16 13 3 1", 5 | "A c #040404040404", 6 | "B c #808083830404", 7 | "C c #FFFFFFFFFFFF", 8 | "CCCCCCCCCCCCCCCC", 9 | "CCCCCCCCCCCCCCAC", 10 | "CCCCCCCCCCCCBACC", 11 | "CCCCCCCCCCCABCCC", 12 | "CCCCCCCCCCBACCCC", 13 | "CCCCCCCCBABCCCCC", 14 | "CCCCCCCAACCCCCCC", 15 | "CCCCCCABCCCCCCCC", 16 | "CCCCCABCCCCCCCCC", 17 | "CCCBACCCCCCCCCCC", 18 | "CCAACCCCCCCCCCCC", 19 | "CABCCCCCCCCCCCCC", 20 | "CCCCCCCCCCCCCCCC", 21 | }; 22 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/wavytool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *wavytool[] = 3 | { 4 | "16 13 3 1", 5 | "A c #040404040404", 6 | "B c #808083830404", 7 | "C c #FFFFFFFFFFFF", 8 | "CCCCCCCCCCCCCCCC", 9 | "CCCCCCCCCCCCCCCC", 10 | "CCCCCCCCCCCCCCCC", 11 | "CCCCCCCCCCCCCCCC", 12 | "CCAACCCCAACCCCAC", 13 | "CACCACCACCACCACC", 14 | "CACCACCACCACCACC", 15 | "CCCCACCACCACCACC", 16 | "CCCCCAACCCCAACCC", 17 | "CCCCCCCCCCCCCCCC", 18 | "CCCCCCCCCCCCCCCC", 19 | "CCCCCCCCCCCCCCCC", 20 | "CCCCCCCCCCCCCCCC", 21 | }; 22 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/linetool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *linetool[] = 3 | { 4 | "16 13 3 1", 5 | "A c #040404040404", 6 | "B c #808083830404", 7 | "C c #FFFFFFFFFFFF", 8 | "CCCCCCCCCCCCCCCC", 9 | "CCCCCCCCCCCCCCAC", 10 | "CCCCCCCCCCCCBACC", 11 | "CCCCCCCCCCCABCCC", 12 | "CCCCCCCCCCBACCCC", 13 | "CCCCCCCCBABCCCCC", 14 | "CCCCCCCAACCCCCCC", 15 | "CCCCCCABCCCCCCCC", 16 | "CCCCCABCCCCCCCCC", 17 | "CCCBACCCCCCCCCCC", 18 | "CCAACCCCCCCCCCCC", 19 | "CABCCCCCCCCCCCCC", 20 | "CCCCCCCCCCCCCCCC", 21 | }; 22 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/wavytool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *wavytool[] = 3 | { 4 | "16 13 3 1", 5 | "A c #040404040404", 6 | "B c #808083830404", 7 | "C c #FFFFFFFFFFFF", 8 | "CCCCCCCCCCCCCCCC", 9 | "CCCCCCCCCCCCCCCC", 10 | "CCCCCCCCCCCCCCCC", 11 | "CCCCCCCCCCCCCCCC", 12 | "CCAACCCCAACCCCAC", 13 | "CACCACCACCACCACC", 14 | "CACCACCACCACCACC", 15 | "CCCCACCACCACCACC", 16 | "CCCCCAACCCCAACCC", 17 | "CCCCCCCCCCCCCCCC", 18 | "CCCCCCCCCCCCCCCC", 19 | "CCCCCCCCCCCCCCCC", 20 | "CCCCCCCCCCCCCCCC", 21 | }; 22 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/linetool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *linetool[] = 3 | { 4 | "16 13 3 1", 5 | "A c #040404040404", 6 | "B c #808083830404", 7 | "C c #FFFFFFFFFFFF", 8 | "CCCCCCCCCCCCCCCC", 9 | "CCCCCCCCCCCCCCAC", 10 | "CCCCCCCCCCCCBACC", 11 | "CCCCCCCCCCCABCCC", 12 | "CCCCCCCCCCBACCCC", 13 | "CCCCCCCCBABCCCCC", 14 | "CCCCCCCAACCCCCCC", 15 | "CCCCCCABCCCCCCCC", 16 | "CCCCCABCCCCCCCCC", 17 | "CCCBACCCCCCCCCCC", 18 | "CCAACCCCCCCCCCCC", 19 | "CABCCCCCCCCCCCCC", 20 | "CCCCCCCCCCCCCCCC", 21 | }; 22 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/wavytool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *wavytool[] = 3 | { 4 | "16 13 3 1", 5 | "A c #040404040404", 6 | "B c #808083830404", 7 | "C c #FFFFFFFFFFFF", 8 | "CCCCCCCCCCCCCCCC", 9 | "CCCCCCCCCCCCCCCC", 10 | "CCCCCCCCCCCCCCCC", 11 | "CCCCCCCCCCCCCCCC", 12 | "CCAACCCCAACCCCAC", 13 | "CACCACCACCACCACC", 14 | "CACCACCACCACCACC", 15 | "CCCCACCACCACCACC", 16 | "CCCCCAACCCCAACCC", 17 | "CCCCCCCCCCCCCCCC", 18 | "CCCCCCCCCCCCCCCC", 19 | "CCCCCCCCCCCCCCCC", 20 | "CCCCCCCCCCCCCCCC", 21 | }; 22 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/curvearrowtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * curvearrowtool_xpm[] = { 3 | "16 13 4 1", 4 | " c None", 5 | ". c #FFFFFF", 6 | "+ c #000000", 7 | "@ c #F3F7F3", 8 | "............+...", 9 | "............++..", 10 | "............+++.", 11 | "............++++", 12 | ".....++++...+++.", 13 | "....+....+..++..", 14 | "...+......+.+...", 15 | "...+......+.....", 16 | "...+......+.....", 17 | ".+.+.+....+.....", 18 | "..+++.....+.....", 19 | "...+......+.....", 20 | "................"}; 21 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/curvearrowtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * curvearrowtool_xpm[] = { 3 | "16 13 4 1", 4 | " c None", 5 | ". c #FFFFFF", 6 | "+ c #000000", 7 | "@ c #F3F7F3", 8 | "............+...", 9 | "............++..", 10 | "............+++.", 11 | "............++++", 12 | ".....++++...+++.", 13 | "....+....+..++..", 14 | "...+......+.+...", 15 | "...+......+.....", 16 | "...+......+.....", 17 | ".+.+.+....+.....", 18 | "..+++.....+.....", 19 | "...+......+.....", 20 | "................"}; 21 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/curvearrowtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char * curvearrowtool_xpm[] = { 3 | "16 13 4 1", 4 | " c None", 5 | ". c #FFFFFF", 6 | "+ c #000000", 7 | "@ c #F3F7F3", 8 | "............+...", 9 | "............++..", 10 | "............+++.", 11 | "............++++", 12 | ".....++++...+++.", 13 | "....+....+..++..", 14 | "...+......+.+...", 15 | "...+......+.....", 16 | "...+......+.....", 17 | ".+.+.+....+.....", 18 | "..+++.....+.....", 19 | "...+......+.....", 20 | "................"}; 21 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/filesave.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *filesave[] = { 3 | " 14 14 4 1", 4 | ". c #040404", 5 | "# c #808304", 6 | "a c #bfc2bf", 7 | "b c None", 8 | "..............", 9 | ".#.aaaaaaaa.a.", 10 | ".#.aaaaaaaa...", 11 | ".#.aaaaaaaa.#.", 12 | ".#.aaaaaaaa.#.", 13 | ".#.aaaaaaaa.#.", 14 | ".#.aaaaaaaa.#.", 15 | ".##........##.", 16 | ".############.", 17 | ".##.........#.", 18 | ".##......aa.#.", 19 | ".##......aa.#.", 20 | ".##......aa.#.", 21 | "b............." 22 | }; 23 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/peptidebuilder.h: -------------------------------------------------------------------------------- 1 | #ifndef PEPTDIALOG_H 2 | #define PEPTDIALOG_H 3 | 4 | #include 5 | #include 6 | 7 | class PeptDialog : public QDialog 8 | { 9 | Q_OBJECT 10 | 11 | public: 12 | PeptDialog( QWidget *parent ); 13 | QString getPeptide(); 14 | 15 | public slots: 16 | void buttonPress( int ); 17 | 18 | private: 19 | QLineEdit *peptide; 20 | }; 21 | 22 | #endif 23 | 24 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 25 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/filesave.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *filesave[] = { 3 | " 14 14 4 1", 4 | ". c #040404", 5 | "# c #808304", 6 | "a c #bfc2bf", 7 | "b c None", 8 | "..............", 9 | ".#.aaaaaaaa.a.", 10 | ".#.aaaaaaaa...", 11 | ".#.aaaaaaaa.#.", 12 | ".#.aaaaaaaa.#.", 13 | ".#.aaaaaaaa.#.", 14 | ".#.aaaaaaaa.#.", 15 | ".##........##.", 16 | ".############.", 17 | ".##.........#.", 18 | ".##......aa.#.", 19 | ".##......aa.#.", 20 | ".##......aa.#.", 21 | "b............." 22 | }; 23 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/filesave.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *filesave[] = { 3 | " 14 14 4 1", 4 | ". c #040404", 5 | "# c #808304", 6 | "a c #bfc2bf", 7 | "b c None", 8 | "..............", 9 | ".#.aaaaaaaa.a.", 10 | ".#.aaaaaaaa...", 11 | ".#.aaaaaaaa.#.", 12 | ".#.aaaaaaaa.#.", 13 | ".#.aaaaaaaa.#.", 14 | ".#.aaaaaaaa.#.", 15 | ".##........##.", 16 | ".############.", 17 | ".##.........#.", 18 | ".##......aa.#.", 19 | ".##......aa.#.", 20 | ".##......aa.#.", 21 | "b............." 22 | }; 23 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/peptidebuilder.h: -------------------------------------------------------------------------------- 1 | #ifndef PEPTDIALOG_H 2 | #define PEPTDIALOG_H 3 | 4 | #include 5 | #include 6 | 7 | class PeptDialog : public QDialog 8 | { 9 | Q_OBJECT 10 | 11 | public: 12 | PeptDialog( QWidget *parent ); 13 | QString getPeptide(); 14 | 15 | public slots: 16 | void buttonPress( int ); 17 | 18 | private: 19 | QLineEdit *peptide; 20 | }; 21 | 22 | #endif 23 | 24 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 25 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/tool_2d3d.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_2D3D_H 2 | #define TOOL_2D3D_H 3 | 4 | #include "molecule.h" 5 | #include "peak.h" 6 | #include "tooldialog.h" 7 | 8 | using namespace OpenBabel; 9 | 10 | class Tool_2D3D : public ToolDialog 11 | { 12 | public: 13 | Tool_2D3D( QWidget *parent = 0 ); 14 | void process(); 15 | void save3DFile(); 16 | 17 | private: 18 | Molecule *new3dmol; 19 | }; 20 | 21 | #endif 22 | 23 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/tool_2d3d.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_2D3D_H 2 | #define TOOL_2D3D_H 3 | 4 | #include "molecule.h" 5 | #include "peak.h" 6 | #include "tooldialog.h" 7 | 8 | using namespace OpenBabel; 9 | 10 | class Tool_2D3D : public ToolDialog 11 | { 12 | public: 13 | Tool_2D3D( QWidget *parent = 0 ); 14 | void process(); 15 | void save3DFile(); 16 | 17 | private: 18 | Molecule *new3dmol; 19 | }; 20 | 21 | #endif 22 | 23 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/tool_2d3d.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_2D3D_H 2 | #define TOOL_2D3D_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | #include "molecule.h" 9 | #include "peak.h" 10 | #include "tooldialog.h" 11 | 12 | using namespace OpenBabel; 13 | 14 | class Tool_2D3D:public ToolDialog { 15 | Q_OBJECT 16 | public: 17 | Tool_2D3D(QWidget *parent = 0, QString name = ""); 18 | void process(); 19 | void save3DFile(); 20 | private: 21 | Molecule *new3dmol; 22 | }; 23 | 24 | #endif 25 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/renderarea.cpp: -------------------------------------------------------------------------------- 1 | #include 2 | 3 | #include "renderarea.h" 4 | 5 | RenderArea::RenderArea(QWidget *parent) 6 | : QScrollArea( parent ) 7 | { 8 | } 9 | 10 | void RenderArea::scrollContentsBy( int dx, int dy ) 11 | { 12 | QScrollArea::scrollContentsBy( dx, dy ); 13 | emit scrolled( horizontalScrollBar()->value(), verticalScrollBar()->value() ); 14 | } 15 | 16 | //cmake#include "renderarea.moc" 17 | 18 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 19 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/TODO.txt: -------------------------------------------------------------------------------- 1 | to fix immediately: 2 | Improve printing of diagrams. 3 | (Improve) Compute pKa's of functional groups. 4 | Add more lone pair/orbital symbols. 5 | 6 | Longer term: 7 | - Improve interoperability with OpenBabel (perhaps abolishing my custom 8 | Molecule classes in favor of OBMol) 9 | - Browser plugin (Mozilla for Linux/MacOSX, .NET on Windows) 10 | - Retrosynthesis 11 | - Implement Convert to 3D. 12 | - Link to 3-D visualization programs of some sort 13 | - Improved XML support -- standards like SAX and DOM... 14 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/renderarea.cpp: -------------------------------------------------------------------------------- 1 | #include 2 | 3 | #include "renderarea.h" 4 | 5 | RenderArea::RenderArea(QWidget *parent) 6 | : QScrollArea( parent ) 7 | { 8 | } 9 | 10 | void RenderArea::scrollContentsBy( int dx, int dy ) 11 | { 12 | QScrollArea::scrollContentsBy( dx, dy ); 13 | emit scrolled( horizontalScrollBar()->value(), verticalScrollBar()->value() ); 14 | } 15 | 16 | //cmake#include "renderarea.moc" 17 | 18 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 19 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/fileopen.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *fileopen[] = { 3 | " 16 13 5 1", 4 | ". c #040404", 5 | "# c #808304", 6 | "a c None", 7 | "b c #f3f704", 8 | "c c #f3f7f3", 9 | "aaaaaaaaa...aaaa", 10 | "aaaaaaaa.aaa.a.a", 11 | "aaaaaaaaaaaaa..a", 12 | "a...aaaaaaaa...a", 13 | ".bcb.......aaaaa", 14 | ".cbcbcbcbc.aaaaa", 15 | ".bcbcbcbcb.aaaaa", 16 | ".cbcb...........", 17 | ".bcb.#########.a", 18 | ".cb.#########.aa", 19 | ".b.#########.aaa", 20 | "..#########.aaaa", 21 | "...........aaaaa" 22 | }; 23 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/fileopen.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *fileopen[] = { 3 | " 16 13 5 1", 4 | ". c #040404", 5 | "# c #808304", 6 | "a c None", 7 | "b c #f3f704", 8 | "c c #f3f7f3", 9 | "aaaaaaaaa...aaaa", 10 | "aaaaaaaa.aaa.a.a", 11 | "aaaaaaaaaaaaa..a", 12 | "a...aaaaaaaa...a", 13 | ".bcb.......aaaaa", 14 | ".cbcbcbcbc.aaaaa", 15 | ".bcbcbcbcb.aaaaa", 16 | ".cbcb...........", 17 | ".bcb.#########.a", 18 | ".cb.#########.aa", 19 | ".b.#########.aaa", 20 | "..#########.aaaa", 21 | "...........aaaaa" 22 | }; 23 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/fileopen.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *fileopen[] = { 3 | " 16 13 5 1", 4 | ". c #040404", 5 | "# c #808304", 6 | "a c None", 7 | "b c #f3f704", 8 | "c c #f3f7f3", 9 | "aaaaaaaaa...aaaa", 10 | "aaaaaaaa.aaa.a.a", 11 | "aaaaaaaaaaaaa..a", 12 | "a...aaaaaaaa...a", 13 | ".bcb.......aaaaa", 14 | ".cbcbcbcbc.aaaaa", 15 | ".bcbcbcbcb.aaaaa", 16 | ".cbcb...........", 17 | ".bcb.#########.a", 18 | ".cb.#########.aa", 19 | ".b.#########.aaa", 20 | "..#########.aaaa", 21 | "...........aaaaa" 22 | }; 23 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/ringdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef RINGDIALOG_H 2 | #define RINGDIALOG_H 3 | 4 | #include 5 | 6 | class QComboBox; 7 | 8 | class RingDialog : public QDialog 9 | { 10 | Q_OBJECT 11 | 12 | public: 13 | RingDialog( QWidget *parent ); 14 | QString getFile() { return fn; } 15 | 16 | public slots: 17 | void fromComboBox( int ); 18 | 19 | private: 20 | QString fn; 21 | QComboBox *filelist; 22 | }; 23 | 24 | #endif 25 | 26 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 27 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/ringdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef RINGDIALOG_H 2 | #define RINGDIALOG_H 3 | 4 | #include 5 | 6 | class QComboBox; 7 | 8 | class RingDialog : public QDialog 9 | { 10 | Q_OBJECT 11 | 12 | public: 13 | RingDialog( QWidget *parent ); 14 | QString getFile() { return fn; } 15 | 16 | public slots: 17 | void fromComboBox( int ); 18 | 19 | private: 20 | QString fn; 21 | QComboBox *filelist; 22 | }; 23 | 24 | #endif 25 | 26 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 27 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/downtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *downtool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAAAAAA", 12 | "AAAAAAAAAABAAAAA", 13 | "AAAAAAAAAAABAAAA", 14 | "AAAAAAAABAAABAAA", 15 | "AAAAAAAAABAAABAA", 16 | "AAAAAABAAABAAABA", 17 | "AAAAAAABAAABAAAA", 18 | "AAAABAAABAAAAAAA", 19 | "AAAAABAAAAAAAAAA", 20 | "AABAAAAAAAAAAAAA", 21 | "AAAAAAAAAAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/ringtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *ringtool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAABAAAAAABAAA", 11 | "AAAABABAAAAABBAA", 12 | "AAABABABAAAABBBA", 13 | "AABABAAABAAABBBB", 14 | "ABABAAABABAABBBA", 15 | "ABAAAAABABAABBAA", 16 | "ABAAAAABABAABAAA", 17 | "ABAAAAABABAAAAAA", 18 | "ABABAAABABAAAAAA", 19 | "AABABAAABAAAAAAA", 20 | "AAABABABAAAAAAAA", 21 | "AAAABABAAAAAAAAA", 22 | "AAAAABAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/texttool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *texttool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #000000000000", 8 | "B c #FFFFFFFFFFFF", 9 | /* pixels */ 10 | "BBBBBBBBBBBBBBBB", 11 | "BBBBBBBBBBBBBBBB", 12 | "BBBBAAAAAAABBBBB", 13 | "BBBBABBABBABBBBB", 14 | "BBBBBBBABBBBBBBB", 15 | "BBBBBBBABBBBBBBB", 16 | "BBBBBBBABBBBBBBB", 17 | "BBBBBBBABBBBBBBB", 18 | "BBBBBBBABBBBBBBB", 19 | "BBBBBBAAABBBBBBB", 20 | "BBBBBBBBBBBBBBBB", 21 | "BBBBBBBBBBBBBBBB", 22 | "BBBBBBBBBBBBBBBB", 23 | }; 24 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/tool_ir.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_IR_H 2 | #define TOOL_IR_H 3 | 4 | #include 5 | 6 | #include "molecule.h" 7 | #include "tooldialog.h" 8 | #include "ngw.h" 9 | 10 | using namespace OpenBabel; 11 | 12 | class Tool_IR_Dialog : public ToolDialog 13 | { 14 | public: 15 | Tool_IR_Dialog( QWidget *parent = 0 ); 16 | void process(); 17 | 18 | private: 19 | NewGraphWidget *ngw; 20 | QTextEdit *peaktext; 21 | }; 22 | 23 | #endif 24 | 25 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 26 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/uptool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *uptool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAAAAAA", 12 | "AAAAAAAAAABAAAAA", 13 | "AAAAAAAAABBBAAAA", 14 | "AAAAAAAABBBBBAAA", 15 | "AAAAAAABBBBBBBAA", 16 | "AAAAAABBBBBBBBBA", 17 | "AAAAABBBBBBBAAAA", 18 | "AAAABBBBBAAAAAAA", 19 | "AAABBBAAAAAAAAAA", 20 | "AABAAAAAAAAAAAAA", 21 | "AAAAAAAAAAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/uptool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *uptool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAAAAAA", 12 | "AAAAAAAAAABAAAAA", 13 | "AAAAAAAAABBBAAAA", 14 | "AAAAAAAABBBBBAAA", 15 | "AAAAAAABBBBBBBAA", 16 | "AAAAAABBBBBBBBBA", 17 | "AAAAABBBBBBBAAAA", 18 | "AAAABBBBBAAAAAAA", 19 | "AAABBBAAAAAAAAAA", 20 | "AABAAAAAAAAAAAAA", 21 | "AAAAAAAAAAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/myfiledialog.cpp: -------------------------------------------------------------------------------- 1 | #include 2 | 3 | #include "myfiledialog.h" 4 | 5 | MyFileDialog::MyFileDialog( QWidget *parent ) 6 | : QFileDialog( parent ) 7 | { 8 | trans_toggle = new QCheckBox( tr( "Transparent" ), this ); 9 | trans_toggle->setChecked( false ); 10 | layout()->addWidget( trans_toggle ); ///TODO: place 11 | } 12 | 13 | bool MyFileDialog::isTransparent() 14 | { 15 | return trans_toggle->isChecked(); 16 | } 17 | 18 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 19 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/uptool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *uptool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAAAAAA", 12 | "AAAAAAAAAABAAAAA", 13 | "AAAAAAAAABBBAAAA", 14 | "AAAAAAAABBBBBAAA", 15 | "AAAAAAABBBBBBBAA", 16 | "AAAAAABBBBBBBBBA", 17 | "AAAAABBBBBBBAAAA", 18 | "AAAABBBBBAAAAAAA", 19 | "AAABBBAAAAAAAAAA", 20 | "AABAAAAAAAAAAAAA", 21 | "AAAAAAAAAAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /xdrawchem-qt5/doc/spectra.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - File menu 4 | 5 | 6 |

Working with spectra 7 |

This window shows 1H, 13C and IR spectra. 8 |

Select Print to print the contents of the window. 9 |

Select Export Peak List to copy the peak list to the clipboard. You will be able to paste the peak list into any application as text. 10 |

Select Close to close the spectrum and return to XDrawChem. 11 |

Main help page 12 | 13 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/arrowtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *arrowtool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAABAAA", 12 | "AAAAAAAAAAAABBAA", 13 | "AAAAAAAAAAAABBBA", 14 | "AAAAAAAAAAAABBAA", 15 | "AAAAAAAABAAABAAA", 16 | "AAAAAAAAABAAAAAA", 17 | "AAAAAAAAAABAAAAA", 18 | "AABBBBBBBBBBAAAA", 19 | "AAAAAAAAAABAAAAA", 20 | "AAAAAAAAABAAAAAA", 21 | "AAAAAAAABAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/erasetool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *eraseIcon[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #000000000000", 8 | "B c #FFFFFFFFFFFF", 9 | /* pixels */ 10 | "BBBBBBBBBBBBBBBB", 11 | "BBBBBBBBBBBBBBBB", 12 | "BBBBBBBBBBBBBBBB", 13 | "BBBBBBAAAAAAAABB", 14 | "BBBBBABBBBBBAABB", 15 | "BBBBABBBBBBABABB", 16 | "BBBABBBBBBABBABB", 17 | "BBAAAAAAAABBABBB", 18 | "BBABBBBBBABABBBB", 19 | "BBABBBBBBAABBBBB", 20 | "BBAAAAAAAABBBBBB", 21 | "BBBBBBBBBBBBBBBB", 22 | "BBBBBBBBBBBBBBBB", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/doc/spectra.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - File menu 4 | 5 | 6 |

Working with spectra 7 |

This window shows 1H, 13C and IR spectra. 8 |

Select Print to print the contents of the window. 9 |

Select Export Peak List to copy the peak list to the clipboard. You will be able to paste the peak list into any application as text. 10 |

Select Close to close the spectrum and return to XDrawChem. 11 |

Main help page 12 | 13 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/arrowtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *arrowtool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAABAAA", 12 | "AAAAAAAAAAAABBAA", 13 | "AAAAAAAAAAAABBBA", 14 | "AAAAAAAAAAAABBAA", 15 | "AAAAAAAABAAABAAA", 16 | "AAAAAAAAABAAAAAA", 17 | "AAAAAAAAAABAAAAA", 18 | "AABBBBBBBBBBAAAA", 19 | "AAAAAAAAAABAAAAA", 20 | "AAAAAAAAABAAAAAA", 21 | "AAAAAAAABAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/downtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *downtool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAAAAAA", 12 | "AAAAAAAAAABAAAAA", 13 | "AAAAAAAAAAABAAAA", 14 | "AAAAAAAABAAABAAA", 15 | "AAAAAAAAABAAABAA", 16 | "AAAAAABAAABAAABA", 17 | "AAAAAAABAAABAAAA", 18 | "AAAABAAABAAAAAAA", 19 | "AAAAABAAAAAAAAAA", 20 | "AABAAAAAAAAAAAAA", 21 | "AAAAAAAAAAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/erasetool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *eraseIcon[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #000000000000", 8 | "B c #FFFFFFFFFFFF", 9 | /* pixels */ 10 | "BBBBBBBBBBBBBBBB", 11 | "BBBBBBBBBBBBBBBB", 12 | "BBBBBBBBBBBBBBBB", 13 | "BBBBBBAAAAAAAABB", 14 | "BBBBBABBBBBBAABB", 15 | "BBBBABBBBBBABABB", 16 | "BBBABBBBBBABBABB", 17 | "BBAAAAAAAABBABBB", 18 | "BBABBBBBBABABBBB", 19 | "BBABBBBBBAABBBBB", 20 | "BBAAAAAAAABBBBBB", 21 | "BBBBBBBBBBBBBBBB", 22 | "BBBBBBBBBBBBBBBB", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/ringtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *ringtool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAABAAAAAABAAA", 11 | "AAAABABAAAAABBAA", 12 | "AAABABABAAAABBBA", 13 | "AABABAAABAAABBBB", 14 | "ABABAAABABAABBBA", 15 | "ABAAAAABABAABBAA", 16 | "ABAAAAABABAABAAA", 17 | "ABAAAAABABAAAAAA", 18 | "ABABAAABABAAAAAA", 19 | "AABABAAABAAAAAAA", 20 | "AAABABABAAAAAAAA", 21 | "AAAABABAAAAAAAAA", 22 | "AAAAABAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/texttool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *texttool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #000000000000", 8 | "B c #FFFFFFFFFFFF", 9 | /* pixels */ 10 | "BBBBBBBBBBBBBBBB", 11 | "BBBBBBBBBBBBBBBB", 12 | "BBBBAAAAAAABBBBB", 13 | "BBBBABBABBABBBBB", 14 | "BBBBBBBABBBBBBBB", 15 | "BBBBBBBABBBBBBBB", 16 | "BBBBBBBABBBBBBBB", 17 | "BBBBBBBABBBBBBBB", 18 | "BBBBBBBABBBBBBBB", 19 | "BBBBBBAAABBBBBBB", 20 | "BBBBBBBBBBBBBBBB", 21 | "BBBBBBBBBBBBBBBB", 22 | "BBBBBBBBBBBBBBBB", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/tool_ir.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_IR_H 2 | #define TOOL_IR_H 3 | 4 | #include 5 | #include 6 | #include 7 | #include 8 | 9 | #include "molecule.h" 10 | #include "tooldialog.h" 11 | #include "ngw.h" 12 | 13 | using namespace OpenBabel; 14 | 15 | class Tool_IR_Dialog:public ToolDialog { 16 | Q_OBJECT 17 | public: 18 | Tool_IR_Dialog(QWidget *parent = 0, QString name = ""); 19 | void process(); 20 | private: 21 | NewGraphWidget *ngw; 22 | QTextEdit *peaktext; 23 | }; 24 | 25 | #endif 26 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/doc/spectra.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - File menu 4 | 5 | 6 |

Working with spectra 7 |

This window shows 1H, 13C and IR spectra. 8 |

Select Print to print the contents of the window. 9 |

Select Export Peak List to copy the peak list to the clipboard. You will be able to paste the peak list into any application as text. 10 |

Select Close to close the spectrum and return to XDrawChem. 11 |

Main help page 12 | 13 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/arrowtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *arrowtool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAABAAA", 12 | "AAAAAAAAAAAABBAA", 13 | "AAAAAAAAAAAABBBA", 14 | "AAAAAAAAAAAABBAA", 15 | "AAAAAAAABAAABAAA", 16 | "AAAAAAAAABAAAAAA", 17 | "AAAAAAAAAABAAAAA", 18 | "AABBBBBBBBBBAAAA", 19 | "AAAAAAAAAABAAAAA", 20 | "AAAAAAAAABAAAAAA", 21 | "AAAAAAAABAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/downtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *downtool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAAAAAA", 12 | "AAAAAAAAAABAAAAA", 13 | "AAAAAAAAAAABAAAA", 14 | "AAAAAAAABAAABAAA", 15 | "AAAAAAAAABAAABAA", 16 | "AAAAAABAAABAAABA", 17 | "AAAAAAABAAABAAAA", 18 | "AAAABAAABAAAAAAA", 19 | "AAAAABAAAAAAAAAA", 20 | "AABAAAAAAAAAAAAA", 21 | "AAAAAAAAAAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/erasetool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *eraseIcon[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #000000000000", 8 | "B c #FFFFFFFFFFFF", 9 | /* pixels */ 10 | "BBBBBBBBBBBBBBBB", 11 | "BBBBBBBBBBBBBBBB", 12 | "BBBBBBBBBBBBBBBB", 13 | "BBBBBBAAAAAAAABB", 14 | "BBBBBABBBBBBAABB", 15 | "BBBBABBBBBBABABB", 16 | "BBBABBBBBBABBABB", 17 | "BBAAAAAAAABBABBB", 18 | "BBABBBBBBABABBBB", 19 | "BBABBBBBBAABBBBB", 20 | "BBAAAAAAAABBBBBB", 21 | "BBBBBBBBBBBBBBBB", 22 | "BBBBBBBBBBBBBBBB", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/ringtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *ringtool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAABAAAAAABAAA", 11 | "AAAABABAAAAABBAA", 12 | "AAABABABAAAABBBA", 13 | "AABABAAABAAABBBB", 14 | "ABABAAABABAABBBA", 15 | "ABAAAAABABAABBAA", 16 | "ABAAAAABABAABAAA", 17 | "ABAAAAABABAAAAAA", 18 | "ABABAAABABAAAAAA", 19 | "AABABAAABAAAAAAA", 20 | "AAABABABAAAAAAAA", 21 | "AAAABABAAAAAAAAA", 22 | "AAAAABAAAAAAAAAA", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/texttool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *texttool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #000000000000", 8 | "B c #FFFFFFFFFFFF", 9 | /* pixels */ 10 | "BBBBBBBBBBBBBBBB", 11 | "BBBBBBBBBBBBBBBB", 12 | "BBBBAAAAAAABBBBB", 13 | "BBBBABBABBABBBBB", 14 | "BBBBBBBABBBBBBBB", 15 | "BBBBBBBABBBBBBBB", 16 | "BBBBBBBABBBBBBBB", 17 | "BBBBBBBABBBBBBBB", 18 | "BBBBBBBABBBBBBBB", 19 | "BBBBBBAAABBBBBBB", 20 | "BBBBBBBBBBBBBBBB", 21 | "BBBBBBBBBBBBBBBB", 22 | "BBBBBBBBBBBBBBBB", 23 | }; 24 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/tool_ir.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_IR_H 2 | #define TOOL_IR_H 3 | 4 | #include 5 | 6 | #include "molecule.h" 7 | #include "tooldialog.h" 8 | #include "ngw.h" 9 | 10 | using namespace OpenBabel; 11 | 12 | class Tool_IR_Dialog : public ToolDialog 13 | { 14 | public: 15 | Tool_IR_Dialog( QWidget *parent = 0 ); 16 | void process(); 17 | 18 | private: 19 | NewGraphWidget *ngw; 20 | QTextEdit *peaktext; 21 | }; 22 | 23 | #endif 24 | 25 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 26 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/chaintool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *chaintool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAAAAAA", 12 | "AAAAAAAAAAAAAAAA", 13 | "AAAAAAAAAAAAAAAA", 14 | "AAAAABAAAAAAABAA", 15 | "AAAABABAAAAABAAA", 16 | "AAABAAABAAABAAAA", 17 | "AABAAAAABABAAAAA", 18 | "ABAAAAAAABAAAAAA", 19 | "AAAAAAAAAAAAAAAA", 20 | "AAAAAAAAAAAAAAAA", 21 | "AAAAAAAAAAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | 25 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/chaintool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *chaintool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAAAAAA", 12 | "AAAAAAAAAAAAAAAA", 13 | "AAAAAAAAAAAAAAAA", 14 | "AAAAABAAAAAAABAA", 15 | "AAAABABAAAAABAAA", 16 | "AAABAAABAAABAAAA", 17 | "AABAAAAABABAAAAA", 18 | "ABAAAAAAABAAAAAA", 19 | "AAAAAAAAAAAAAAAA", 20 | "AAAAAAAAAAAAAAAA", 21 | "AAAAAAAAAAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | 25 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/netchoosedialog.h: -------------------------------------------------------------------------------- 1 | #ifndef NETCHOOSEDIALOG_H 2 | #define NETCHOOSEDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | #include 8 | #include 9 | 10 | class NetChooseDialog:public QDialog { 11 | Q_OBJECT 12 | public: 13 | NetChooseDialog(QWidget *parent, QString name, QStringList); 14 | QString getFile() { return fn; } 15 | 16 | public slots: 17 | void OK(); 18 | 19 | private: 20 | QString fn; 21 | QStringList results; 22 | QListView *lv; 23 | }; 24 | 25 | #endif 26 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/chaintool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *chaintool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AAAAAAAAAAAAAAAA", 12 | "AAAAAAAAAAAAAAAA", 13 | "AAAAAAAAAAAAAAAA", 14 | "AAAAABAAAAAAABAA", 15 | "AAAABABAAAAABAAA", 16 | "AAABAAABAAABAAAA", 17 | "AABAAAAABABAAAAA", 18 | "ABAAAAAAABAAAAAA", 19 | "AAAAAAAAAAAAAAAA", 20 | "AAAAAAAAAAAAAAAA", 21 | "AAAAAAAAAAAAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | 25 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/brackettool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *brackettool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AABBBAAABBBABAAA", 12 | "AABAAAAAAABABBAA", 13 | "AABAAAAAAABABBBA", 14 | "AABAAAAAAABABBAA", 15 | "AABAAAAAAABABAAA", 16 | "AABAAAAAAABAAAAA", 17 | "AABAAAAAAABAAAAA", 18 | "AABAAAAAAABAAAAA", 19 | "AABAAAAAAABAAAAA", 20 | "AABAAAAAAABAAAAA", 21 | "AABBBAAABBBAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | 25 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/brackettool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *brackettool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AABBBAAABBBABAAA", 12 | "AABAAAAAAABABBAA", 13 | "AABAAAAAAABABBBA", 14 | "AABAAAAAAABABBAA", 15 | "AABAAAAAAABABAAA", 16 | "AABAAAAAAABAAAAA", 17 | "AABAAAAAAABAAAAA", 18 | "AABAAAAAAABAAAAA", 19 | "AABAAAAAAABAAAAA", 20 | "AABAAAAAAABAAAAA", 21 | "AABBBAAABBBAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | 25 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/chemdata_mdl.cpp: -------------------------------------------------------------------------------- 1 | #include 2 | #include 3 | #include 4 | #include 5 | #include 6 | 7 | using std::cout; 8 | using std::endl; 9 | 10 | #include "chemdata.h" 11 | #include "dpoint.h" 12 | #include "text.h" 13 | #include "defs.h" 14 | 15 | 16 | using std::cout; 17 | 18 | bool ChemData::load_mdl(QString fn) { 19 | return false; 20 | } 21 | 22 | bool ChemData::ProcessMDL(QString wf) { 23 | return false; 24 | } 25 | 26 | bool ChemData::save_mdl(QString fn) { 27 | return false; 28 | } 29 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/brackettool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *brackettool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "16 13 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAAAA", 11 | "AABBBAAABBBABAAA", 12 | "AABAAAAAAABABBAA", 13 | "AABAAAAAAABABBBA", 14 | "AABAAAAAAABABBAA", 15 | "AABAAAAAAABABAAA", 16 | "AABAAAAAAABAAAAA", 17 | "AABAAAAAAABAAAAA", 18 | "AABAAAAAAABAAAAA", 19 | "AABAAAAAAABAAAAA", 20 | "AABAAAAAAABAAAAA", 21 | "AABBBAAABBBAAAAA", 22 | "AAAAAAAAAAAAAAAA", 23 | }; 24 | 25 | -------------------------------------------------------------------------------- /xdrawchem-qt5/README.md: -------------------------------------------------------------------------------- 1 | XDrawchem, Qt5 version 2 | 3 | Requires OpenBabel (3.0 or later, build from source) and Qt (5.6 or later, again get all devel packages!) 4 | 5 | Please see INSTALL.txt for full build and install instructions. 6 | 7 | This code builds and is mostly functional. It should compile with "qmake" (or "qmake-qt5" if required to select version 5) followed by "make" 8 | 9 | You'll probably need to copy manually the contents of the ring folder to /usr/local/share/xdrawchem and copy the doc folder into the above path (as /usr/local/share/xdrawchem/doc) 10 | 11 | 12 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/tool_1h_nmr.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_1HNMR_H 2 | #define TOOL_1HNMR_H 3 | 4 | #include 5 | 6 | #include "molecule.h" 7 | #include "tooldialog.h" 8 | #include "ngw.h" 9 | 10 | using namespace OpenBabel; 11 | 12 | class Tool_1HNMR_Dialog : public ToolDialog 13 | { 14 | public: 15 | Tool_1HNMR_Dialog( QWidget *parent = 0 ); 16 | void process(); 17 | 18 | private: 19 | NewGraphWidget *ngw; 20 | QTextEdit *peaktext; 21 | }; 22 | 23 | #endif 24 | 25 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 26 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/tool_1h_nmr.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_1HNMR_H 2 | #define TOOL_1HNMR_H 3 | 4 | #include 5 | #include 6 | #include 7 | #include 8 | 9 | #include "molecule.h" 10 | #include "tooldialog.h" 11 | #include "ngw.h" 12 | 13 | using namespace OpenBabel; 14 | 15 | class Tool_1HNMR_Dialog:public ToolDialog { 16 | Q_OBJECT 17 | public: 18 | Tool_1HNMR_Dialog(QWidget *parent = 0, QString name = ""); 19 | void process(); 20 | private: 21 | NewGraphWidget *ngw; 22 | QTextEdit *peaktext; 23 | }; 24 | 25 | #endif 26 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/tool_1h_nmr.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_1HNMR_H 2 | #define TOOL_1HNMR_H 3 | 4 | #include 5 | 6 | #include "molecule.h" 7 | #include "tooldialog.h" 8 | #include "ngw.h" 9 | 10 | using namespace OpenBabel; 11 | 12 | class Tool_1HNMR_Dialog : public ToolDialog 13 | { 14 | public: 15 | Tool_1HNMR_Dialog( QWidget *parent = 0 ); 16 | void process(); 17 | 18 | private: 19 | NewGraphWidget *ngw; 20 | QTextEdit *peaktext; 21 | }; 22 | 23 | #endif 24 | 25 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 26 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/tool_13c_nmr.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_13CNMR_H 2 | #define TOOL_13CNMR_H 3 | 4 | #include 5 | 6 | #include "molecule.h" 7 | #include "tooldialog.h" 8 | #include "ngw.h" 9 | 10 | using namespace OpenBabel; 11 | 12 | class Tool_13CNMR_Dialog : public ToolDialog 13 | { 14 | public: 15 | Tool_13CNMR_Dialog( QWidget *parent = 0 ); 16 | void process(); 17 | 18 | private: 19 | NewGraphWidget *ngw; 20 | QTextEdit *peaktext; 21 | }; 22 | 23 | #endif 24 | 25 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 26 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/tool_13c_nmr.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_13CNMR_H 2 | #define TOOL_13CNMR_H 3 | 4 | #include 5 | #include 6 | #include 7 | #include 8 | 9 | #include "molecule.h" 10 | #include "tooldialog.h" 11 | #include "ngw.h" 12 | 13 | using namespace OpenBabel; 14 | 15 | class Tool_13CNMR_Dialog:public ToolDialog { 16 | Q_OBJECT 17 | public: 18 | Tool_13CNMR_Dialog(QWidget *parent = 0, QString name = ""); 19 | void process(); 20 | private: 21 | NewGraphWidget *ngw; 22 | QTextEdit *peaktext; 23 | }; 24 | 25 | #endif 26 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/tool_13c_nmr.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOL_13CNMR_H 2 | #define TOOL_13CNMR_H 3 | 4 | #include 5 | 6 | #include "molecule.h" 7 | #include "tooldialog.h" 8 | #include "ngw.h" 9 | 10 | using namespace OpenBabel; 11 | 12 | class Tool_13CNMR_Dialog : public ToolDialog 13 | { 14 | public: 15 | Tool_13CNMR_Dialog( QWidget *parent = 0 ); 16 | void process(); 17 | 18 | private: 19 | NewGraphWidget *ngw; 20 | QTextEdit *peaktext; 21 | }; 22 | 23 | #endif 24 | 25 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 26 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/fileprint.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *fileprint[] = { 3 | " 16 14 6 1", 4 | ". c #000000", 5 | "# c #848284", 6 | "a c #c6c3c6", 7 | "b c #ffff00", 8 | "c c #ffffff", 9 | "d c None", 10 | "ddddd.........dd", 11 | "dddd.cccccccc.dd", 12 | "dddd.c.....c.ddd", 13 | "ddd.cccccccc.ddd", 14 | "ddd.c.....c....d", 15 | "dd.cccccccc.a.a.", 16 | "d..........a.a..", 17 | ".aaaaaaaaaa.a.a.", 18 | ".............aa.", 19 | ".aaaaaa###aa.a.d", 20 | ".aaaaaabbbaa...d", 21 | ".............a.d", 22 | "d.aaaaaaaaa.a.dd", 23 | "dd...........ddd" 24 | }; 25 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/fileprint.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *fileprint[] = { 3 | " 16 14 6 1", 4 | ". c #000000", 5 | "# c #848284", 6 | "a c #c6c3c6", 7 | "b c #ffff00", 8 | "c c #ffffff", 9 | "d c None", 10 | "ddddd.........dd", 11 | "dddd.cccccccc.dd", 12 | "dddd.c.....c.ddd", 13 | "ddd.cccccccc.ddd", 14 | "ddd.c.....c....d", 15 | "dd.cccccccc.a.a.", 16 | "d..........a.a..", 17 | ".aaaaaaaaaa.a.a.", 18 | ".............aa.", 19 | ".aaaaaa###aa.a.d", 20 | ".aaaaaabbbaa...d", 21 | ".............a.d", 22 | "d.aaaaaaaaa.a.dd", 23 | "dd...........ddd" 24 | }; 25 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/fileprint.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *fileprint[] = { 3 | " 16 14 6 1", 4 | ". c #000000", 5 | "# c #848284", 6 | "a c #c6c3c6", 7 | "b c #ffff00", 8 | "c c #ffffff", 9 | "d c None", 10 | "ddddd.........dd", 11 | "dddd.cccccccc.dd", 12 | "dddd.c.....c.ddd", 13 | "ddd.cccccccc.ddd", 14 | "ddd.c.....c....d", 15 | "dd.cccccccc.a.a.", 16 | "d..........a.a..", 17 | ".aaaaaaaaaa.a.a.", 18 | ".............aa.", 19 | ".aaaaaa###aa.a.d", 20 | ".aaaaaabbbaa...d", 21 | ".............a.d", 22 | "d.aaaaaaaaa.a.dd", 23 | "dd...........ddd" 24 | }; 25 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/lassotool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *lassotool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "14 16 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAA", 11 | "AAABBBBBBBBAAA", 12 | "AABBBAAAAAABAA", 13 | "ABABABAAAAAABA", 14 | "ABABAABAAAAABA", 15 | "ABABAAABAAAABA", 16 | "ABABAAAABAAABA", 17 | "ABABAAAAABAABA", 18 | "ABABAAABBBBABA", 19 | "ABABABBBAAAABA", 20 | "ABABBABBAAAABA", 21 | "ABABAAABBAAABA", 22 | "AABBBBBBBABBAA", 23 | "AAAAAAAABBAAAA", 24 | "AAAAAAAABBAAAA", 25 | "AAAAAAAAAAAAAA", 26 | }; 27 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/selecttool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *selecttool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "14 16 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAA", 11 | "AAABAAAAAAAAAA", 12 | "AAABBAAAAAAAAA", 13 | "AAABBBAAAAAAAA", 14 | "AAABBBBAAAAAAA", 15 | "AAABBBBBAAAAAA", 16 | "AAABBBBBBAAAAA", 17 | "AAABBBBBBBAAAA", 18 | "AAABBBBBBBBAAA", 19 | "AAABBBBBAAAAAA", 20 | "AAABBABBAAAAAA", 21 | "AAABAAABBAAAAA", 22 | "AAAAAAABBAAAAA", 23 | "AAAAAAAABBAAAA", 24 | "AAAAAAAABBAAAA", 25 | "AAAAAAAAAAAAAA", 26 | }; 27 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/lassotool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *lassotool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "14 16 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAA", 11 | "AAABBBBBBBBAAA", 12 | "AABBBAAAAAABAA", 13 | "ABABABAAAAAABA", 14 | "ABABAABAAAAABA", 15 | "ABABAAABAAAABA", 16 | "ABABAAAABAAABA", 17 | "ABABAAAAABAABA", 18 | "ABABAAABBBBABA", 19 | "ABABABBBAAAABA", 20 | "ABABBABBAAAABA", 21 | "ABABAAABBAAABA", 22 | "AABBBBBBBABBAA", 23 | "AAAAAAAABBAAAA", 24 | "AAAAAAAABBAAAA", 25 | "AAAAAAAAAAAAAA", 26 | }; 27 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/selecttool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *selecttool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "14 16 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAA", 11 | "AAABAAAAAAAAAA", 12 | "AAABBAAAAAAAAA", 13 | "AAABBBAAAAAAAA", 14 | "AAABBBBAAAAAAA", 15 | "AAABBBBBAAAAAA", 16 | "AAABBBBBBAAAAA", 17 | "AAABBBBBBBAAAA", 18 | "AAABBBBBBBBAAA", 19 | "AAABBBBBAAAAAA", 20 | "AAABBABBAAAAAA", 21 | "AAABAAABBAAAAA", 22 | "AAAAAAABBAAAAA", 23 | "AAAAAAAABBAAAA", 24 | "AAAAAAAABBAAAA", 25 | "AAAAAAAAAAAAAA", 26 | }; 27 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/lassotool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *lassotool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "14 16 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAA", 11 | "AAABBBBBBBBAAA", 12 | "AABBBAAAAAABAA", 13 | "ABABABAAAAAABA", 14 | "ABABAABAAAAABA", 15 | "ABABAAABAAAABA", 16 | "ABABAAAABAAABA", 17 | "ABABAAAAABAABA", 18 | "ABABAAABBBBABA", 19 | "ABABABBBAAAABA", 20 | "ABABBABBAAAABA", 21 | "ABABAAABBAAABA", 22 | "AABBBBBBBABBAA", 23 | "AAAAAAAABBAAAA", 24 | "AAAAAAAABBAAAA", 25 | "AAAAAAAAAAAAAA", 26 | }; 27 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/selecttool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static const char *selecttool[] = 3 | { 4 | /* width height ncolors chars_per_pixel */ 5 | "14 16 2 1", 6 | /* colors */ 7 | "A c #FFFFFFFFFFFF", 8 | "B c #000000000000", 9 | /* pixels */ 10 | "AAAAAAAAAAAAAA", 11 | "AAABAAAAAAAAAA", 12 | "AAABBAAAAAAAAA", 13 | "AAABBBAAAAAAAA", 14 | "AAABBBBAAAAAAA", 15 | "AAABBBBBAAAAAA", 16 | "AAABBBBBBAAAAA", 17 | "AAABBBBBBBAAAA", 18 | "AAABBBBBBBBAAA", 19 | "AAABBBBBAAAAAA", 20 | "AAABBABBAAAAAA", 21 | "AAABAAABBAAAAA", 22 | "AAAAAAABBAAAAA", 23 | "AAAAAAAABBAAAA", 24 | "AAAAAAAABBAAAA", 25 | "AAAAAAAAAAAAAA", 26 | }; 27 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/biotools.cpp: -------------------------------------------------------------------------------- 1 | #include "application.h" 2 | #include "biotools.h" 3 | #include "defs.h" 4 | 5 | QToolBar * ApplicationWindow::BuildBioTools() { 6 | QToolBar *localbar = new QToolBar( this, "file operations" ); 7 | 8 | return localbar; 9 | } 10 | 11 | BioTools::BioTools(Render2D *r1, QObject *parent, const char *name) 12 | : Drawable(parent, name) 13 | { 14 | r = r1; 15 | which = ""; 16 | } 17 | 18 | int BioTools::Type() { 19 | return TYPE_BIOTOOLS; 20 | } 21 | 22 | void BioTools::SetWhich(QString w1) { 23 | which = w1; 24 | } 25 | 26 | void BioTools::Render() { 27 | 28 | } 29 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/xml_reader.h: -------------------------------------------------------------------------------- 1 | // XML_Reader.h - base class for XML type readers 2 | 3 | #include 4 | #include 5 | 6 | class XML_Reader { 7 | public: 8 | // reimplement for subclasses 9 | virtual bool ReadFile(QString) { return false; } 10 | // utility functions 11 | bool SelfContainedTag(QString); 12 | QString ReadTag(QString, int &); 13 | QString ReadData(QString, int &); 14 | QStringList ReadAttr(QString); 15 | QStringList Tokenize(QString); 16 | void ParseBoundingBox(QString, double &, double &, double &, double &); 17 | int PositionOfEndTag(QString, QString); 18 | }; 19 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/netchoosedialog.h: -------------------------------------------------------------------------------- 1 | #ifndef NETCHOOSEDIALOG_H 2 | #define NETCHOOSEDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | class NetChooseDialog : public QDialog 9 | { 10 | Q_OBJECT 11 | public: 12 | NetChooseDialog( QWidget *parent, QStringList ); 13 | QString getFile() { return fn; } 14 | 15 | public slots: 16 | void OK(); 17 | 18 | private: 19 | QString fn; 20 | QStringList results; 21 | QTableWidget *tw; ///TODO 22 | }; 23 | 24 | #endif 25 | 26 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 27 | -------------------------------------------------------------------------------- /xdrawchem-qt5/doc/helpmenu.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Help menu 4 | 5 | 6 |

Help menu 7 |

Manual (F1): Displays this manual. 8 |

About: Displays author and copyright information. 9 |

Support: Lists contact information and mailing list information. 10 |

References: Lists books, articles, and other published works used in the creation of XDrawChem. 11 |

What's this? (Shift+F1): Point-and-click help for toolbar buttons and menu items. 12 |

Main help page 13 | 14 | 15 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/p_orbital.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static char * p_orbital_xpm[] = { 3 | "16 20 3 1", 4 | " g None", 5 | ". g #FFFFFF", 6 | "+ g #000000", 7 | "................", 8 | "....+++++++.....", 9 | "...++.....++....", 10 | "..++.......++...", 11 | "..+.........+...", 12 | "..+.........+...", 13 | "..+.........+...", 14 | "..+.........+...", 15 | "..+.........+...", 16 | "..++.......++...", 17 | "...+.......+....", 18 | "...++.....++....", 19 | "....++...++.....", 20 | ".....+...+......", 21 | ".....++.++......", 22 | "......+.+.......", 23 | "......+++.......", 24 | ".......+........", 25 | ".......+........", 26 | "................"}; 27 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/doc/helpmenu.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Help menu 4 | 5 | 6 |

Help menu 7 |

Manual (F1): Displays this manual. 8 |

About: Displays author and copyright information. 9 |

Support: Lists contact information and mailing list information. 10 |

References: Lists books, articles, and other published works used in the creation of XDrawChem. 11 |

What's this? (Shift+F1): Point-and-click help for toolbar buttons and menu items. 12 |

Main help page 13 | 14 | 15 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/xruler.h: -------------------------------------------------------------------------------- 1 | #ifndef XRULER_H 2 | #define XRULER_H 3 | 4 | #include 5 | #include 6 | #include 7 | #include 8 | #include "prefs.h" 9 | 10 | extern Preferences preferences; 11 | 12 | class XRuler : public QWidget { 13 | Q_OBJECT 14 | public: 15 | XRuler(QWidget *parent = 0, const char *name = 0); 16 | 17 | public slots: 18 | void setHV(int); 19 | void setRange(int, int); 20 | void zoomEvent(); 21 | 22 | protected: 23 | void paintEvent(QPaintEvent *); 24 | 25 | private: 26 | int ix, iy, iu, ihv, incr; 27 | double dx, dy, zf; 28 | }; 29 | 30 | #endif 31 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/doc/helpmenu.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Help menu 4 | 5 | 6 |

Help menu 7 |

Manual (F1): Displays this manual. 8 |

About: Displays author and copyright information. 9 |

Support: Lists contact information and mailing list information. 10 |

References: Lists books, articles, and other published works used in the creation of XDrawChem. 11 |

What's this? (Shift+F1): Point-and-click help for toolbar buttons and menu items. 12 |

Main help page 13 | 14 | 15 | -------------------------------------------------------------------------------- /xdrawchem-qt5/doc/functions.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Formatting and Tools 4 | 5 | 6 |

Formatting 7 |

The format menu controls drawing options such as fixed length and fixed angle drawing. Refer to the Format reference for details. 8 |

Structure cleanup and reaction layout are under the Tools menu. 9 |

Tools 10 |

XDrawChem has a number of functions for analyzing structures. Tools are described in the Tool reference. 11 |

Main help page 12 | 13 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/p_orbital.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static char * p_orbital_xpm[] = { 3 | "16 20 3 1", 4 | " g None", 5 | ". g #FFFFFF", 6 | "+ g #000000", 7 | "................", 8 | "....+++++++.....", 9 | "...++.....++....", 10 | "..++.......++...", 11 | "..+.........+...", 12 | "..+.........+...", 13 | "..+.........+...", 14 | "..+.........+...", 15 | "..+.........+...", 16 | "..++.......++...", 17 | "...+.......+....", 18 | "...++.....++....", 19 | "....++...++.....", 20 | ".....+...+......", 21 | ".....++.++......", 22 | "......+.+.......", 23 | "......+++.......", 24 | ".......+........", 25 | ".......+........", 26 | "................"}; 27 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/previewwidget.h: -------------------------------------------------------------------------------- 1 | #ifndef PREVIEWWIDGET_H 2 | #define PREVIEWWIDGET_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | class PreviewWidget : public QWidget { 9 | Q_OBJECT 10 | public: 11 | PreviewWidget(QWidget *parent = 0, const char *name = 0); 12 | void Update(int a1, int a2, int a3, int a4, int a5) { 13 | type = a1; 14 | th = a2; 15 | da = a3; 16 | _or = a4; 17 | style = a5; 18 | repaint(); 19 | } 20 | int type, th, da, _or, style; 21 | 22 | public slots: 23 | 24 | protected: 25 | void paintEvent(QPaintEvent *); 26 | }; 27 | 28 | #endif 29 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/p_orbital.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | static char * p_orbital_xpm[] = { 3 | "16 20 3 1", 4 | " g None", 5 | ". g #FFFFFF", 6 | "+ g #000000", 7 | "................", 8 | "....+++++++.....", 9 | "...++.....++....", 10 | "..++.......++...", 11 | "..+.........+...", 12 | "..+.........+...", 13 | "..+.........+...", 14 | "..+.........+...", 15 | "..+.........+...", 16 | "..++.......++...", 17 | "...+.......+....", 18 | "...++.....++....", 19 | "....++...++.....", 20 | ".....+...+......", 21 | ".....++.++......", 22 | "......+.+.......", 23 | "......+++.......", 24 | ".......+........", 25 | ".......+........", 26 | "................"}; 27 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/doc/functions.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Formatting and Tools 4 | 5 | 6 |

Formatting 7 |

The format menu controls drawing options such as fixed length and fixed angle drawing. Refer to the Format reference for details. 8 |

Structure cleanup and reaction layout are under the Tools menu. 9 |

Tools 10 |

XDrawChem has a number of functions for analyzing structures. Tools are described in the Tool reference. 11 |

Main help page 12 | 13 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/doc/functions.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Formatting and Tools 4 | 5 | 6 |

Formatting 7 |

The format menu controls drawing options such as fixed length and fixed angle drawing. Refer to the Format reference for details. 8 |

Structure cleanup and reaction layout are under the Tools menu. 9 |

Tools 10 |

XDrawChem has a number of functions for analyzing structures. Tools are described in the Tool reference. 11 |

Main help page 12 | 13 | -------------------------------------------------------------------------------- /xdrawchem-qt5/doc/groupmenu.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Group menu 4 | 5 | 6 |

Group menu 7 |

Select reactant: Select this item and click on a molecule to mark it as a reactant. 8 |

Select product: Select this item and click on a molecule to mark it as a product. 9 |

Clear group: Select this item and click on a molecule to remove its group assignment. 10 |

Clear all groups: Select this item to remove group assignments from all molecules in the current window. 11 |

Main help page 12 | 13 | 14 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/xdc_textedit.h: -------------------------------------------------------------------------------- 1 | #include 2 | #include 3 | 4 | // custom text editor widget to handle enter key... 5 | class XdcTextEdit : public QTextEdit 6 | { 7 | Q_OBJECT 8 | 9 | public: 10 | XdcTextEdit( QWidget * parent ) : QTextEdit( parent ) 11 | { 12 | } 13 | 14 | void keyPressEvent(QKeyEvent *event) 15 | { 16 | if (event->key() == Qt::Key_Return) 17 | { 18 | emit returnPressed(); 19 | } 20 | else 21 | { 22 | QTextEdit::keyPressEvent(event); 23 | } 24 | } 25 | 26 | signals: 27 | void returnPressed(); 28 | 29 | }; 30 | 31 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/doc/groupmenu.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Group menu 4 | 5 | 6 |

Group menu 7 |

Select reactant: Select this item and click on a molecule to mark it as a reactant. 8 |

Select product: Select this item and click on a molecule to mark it as a product. 9 |

Clear group: Select this item and click on a molecule to remove its group assignment. 10 |

Clear all groups: Select this item to remove group assignments from all molecules in the current window. 11 |

Main help page 12 | 13 | 14 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/doc/groupmenu.html: -------------------------------------------------------------------------------- 1 | 2 | 3 | XDrawChem documentation - Group menu 4 | 5 | 6 |

Group menu 7 |

Select reactant: Select this item and click on a molecule to mark it as a reactant. 8 |

Select product: Select this item and click on a molecule to mark it as a product. 9 |

Clear group: Select this item and click on a molecule to remove its group assignment. 10 |

Clear all groups: Select this item to remove group assignments from all molecules in the current window. 11 |

Main help page 12 | 13 | 14 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/xruler.h: -------------------------------------------------------------------------------- 1 | #ifndef XRULER_H 2 | #define XRULER_H 3 | 4 | #include "prefs.h" 5 | 6 | class QPaintEvent; 7 | 8 | extern Preferences preferences; 9 | 10 | class XRuler : public QWidget 11 | { 12 | Q_OBJECT 13 | 14 | public: 15 | XRuler( QWidget *parent = 0 ); 16 | 17 | public slots: 18 | void setHV( int ); 19 | void setRange( int, int ); 20 | void zoomEvent(); 21 | 22 | protected: 23 | void paintEvent( QPaintEvent * ); 24 | 25 | private: 26 | int ix, iy, iu, ihv, incr; 27 | double dx, dy, zf; 28 | }; 29 | 30 | #endif 31 | 32 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 33 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/netchoosedialog.h: -------------------------------------------------------------------------------- 1 | #ifndef NETCHOOSEDIALOG_H 2 | #define NETCHOOSEDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | class NetChooseDialog : public QDialog 9 | { 10 | Q_OBJECT 11 | public: 12 | NetChooseDialog( QWidget *parent, QStringList ); 13 | QString getFile() { return fn; } 14 | 15 | public slots: 16 | void OK(); 17 | void cellDoubleClicked(int, int); 18 | 19 | private: 20 | QString fn; 21 | QStringList results; 22 | QTableWidget *tw; ///TODO 23 | }; 24 | 25 | #endif 26 | 27 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 28 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/xdrawchem.dsw: -------------------------------------------------------------------------------- 1 | Microsoft Developer Studio Workspace File, Format Version 6.00 2 | # WARNING: DO NOT EDIT OR DELETE THIS WORKSPACE FILE! 3 | 4 | ############################################################################### 5 | 6 | Project: "xdrawchem"=.\xdrawchem.dsp - Package Owner=<4> 7 | 8 | Package=<5> 9 | {{{ 10 | }}} 11 | 12 | Package=<4> 13 | {{{ 14 | }}} 15 | 16 | ############################################################################### 17 | 18 | Global: 19 | 20 | Package=<5> 21 | {{{ 22 | }}} 23 | 24 | Package=<3> 25 | {{{ 26 | }}} 27 | 28 | ############################################################################### 29 | 30 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/xruler.h: -------------------------------------------------------------------------------- 1 | #ifndef XRULER_H 2 | #define XRULER_H 3 | 4 | #include "prefs.h" 5 | 6 | class QPaintEvent; 7 | 8 | extern Preferences preferences; 9 | 10 | class XRuler : public QWidget 11 | { 12 | Q_OBJECT 13 | 14 | public: 15 | XRuler( QWidget *parent = 0 ); 16 | 17 | public slots: 18 | void setHV( int ); 19 | void setRange( int, int ); 20 | void zoomEvent(); 21 | 22 | protected: 23 | void paintEvent( QPaintEvent * ); 24 | 25 | private: 26 | int ix, iy, iu, ihv, incr; 27 | double dx, dy, zf; 28 | }; 29 | 30 | #endif 31 | 32 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 33 | -------------------------------------------------------------------------------- /xdrawchem-qt5/ring/back.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *back_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | ".......#........", 13 | "......##........", 14 | ".....#a#........", 15 | "....#aa########.", 16 | "...#aabaaaaaaa#.", 17 | "..#aabbbbbbbbb#.", 18 | "...#abbbbbbbbb#.", 19 | "...c#ab########.", 20 | "....c#a#ccccccc.", 21 | ".....c##c.......", 22 | "......c#c.......", 23 | ".......cc.......", 24 | "........c.......", 25 | "................", 26 | "......................"}; 27 | 28 | -------------------------------------------------------------------------------- /xdrawchem-qt5/ring/home.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *home_xpm[]={ 5 | "16 16 4 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "b c #c0c0c0", 9 | ". c None", 10 | "........... ....", 11 | " ....##.......", 12 | "..#...####......", 13 | "..#..#aabb#.....", 14 | "..#.#aaaabb#....", 15 | "..##aaaaaabb#...", 16 | "..#aaaaaaaabb#..", 17 | ".#aaaaaaaaabbb#.", 18 | "###aaaaaaaabb###", 19 | "..#aaaaaaaabb#..", 20 | "..#aaa###aabb#..", 21 | "..#aaa#.#aabb#..", 22 | "..#aaa#.#aabb#..", 23 | "..#aaa#.#aabb#..", 24 | "..#aaa#.#aabb#..", 25 | "..#####.######..", 26 | "................"}; 27 | 28 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/biotools.cpp: -------------------------------------------------------------------------------- 1 | #include "application.h" 2 | #include "biotools.h" 3 | #include "defs.h" 4 | 5 | QToolBar *ApplicationWindow::BuildBioTools() 6 | { 7 | QToolBar *localbar = new QToolBar( this ); 8 | 9 | return localbar; 10 | } 11 | 12 | BioTools::BioTools( Render2D *, QObject * parent ) 13 | : Drawable( parent ) 14 | { 15 | which = ""; 16 | } 17 | 18 | int BioTools::Type() 19 | { 20 | return TYPE_BIOTOOLS; 21 | } 22 | 23 | void BioTools::SetWhich( QString w1 ) 24 | { 25 | which = w1; 26 | } 27 | 28 | void BioTools::Render() 29 | { 30 | } 31 | 32 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 33 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/ring/back.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *back_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | ".......#........", 13 | "......##........", 14 | ".....#a#........", 15 | "....#aa########.", 16 | "...#aabaaaaaaa#.", 17 | "..#aabbbbbbbbb#.", 18 | "...#abbbbbbbbb#.", 19 | "...c#ab########.", 20 | "....c#a#ccccccc.", 21 | ".....c##c.......", 22 | "......c#c.......", 23 | ".......cc.......", 24 | "........c.......", 25 | "................", 26 | "......................"}; 27 | 28 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/ring/home.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *home_xpm[]={ 5 | "16 16 4 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "b c #c0c0c0", 9 | ". c None", 10 | "........... ....", 11 | " ....##.......", 12 | "..#...####......", 13 | "..#..#aabb#.....", 14 | "..#.#aaaabb#....", 15 | "..##aaaaaabb#...", 16 | "..#aaaaaaaabb#..", 17 | ".#aaaaaaaaabbb#.", 18 | "###aaaaaaaabb###", 19 | "..#aaaaaaaabb#..", 20 | "..#aaa###aabb#..", 21 | "..#aaa#.#aabb#..", 22 | "..#aaa#.#aabb#..", 23 | "..#aaa#.#aabb#..", 24 | "..#aaa#.#aabb#..", 25 | "..#####.######..", 26 | "................"}; 27 | 28 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/ring/back.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *back_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | ".......#........", 13 | "......##........", 14 | ".....#a#........", 15 | "....#aa########.", 16 | "...#aabaaaaaaa#.", 17 | "..#aabbbbbbbbb#.", 18 | "...#abbbbbbbbb#.", 19 | "...c#ab########.", 20 | "....c#a#ccccccc.", 21 | ".....c##c.......", 22 | "......c#c.......", 23 | ".......cc.......", 24 | "........c.......", 25 | "................", 26 | "......................"}; 27 | 28 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/ring/home.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *home_xpm[]={ 5 | "16 16 4 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "b c #c0c0c0", 9 | ". c None", 10 | "........... ....", 11 | " ....##.......", 12 | "..#...####......", 13 | "..#..#aabb#.....", 14 | "..#.#aaaabb#....", 15 | "..##aaaaaabb#...", 16 | "..#aaaaaaaabb#..", 17 | ".#aaaaaaaaabbb#.", 18 | "###aaaaaaaabb###", 19 | "..#aaaaaaaabb#..", 20 | "..#aaa###aabb#..", 21 | "..#aaa#.#aabb#..", 22 | "..#aaa#.#aabb#..", 23 | "..#aaa#.#aabb#..", 24 | "..#aaa#.#aabb#..", 25 | "..#####.######..", 26 | "................"}; 27 | 28 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/biotools.cpp: -------------------------------------------------------------------------------- 1 | #include "application.h" 2 | #include "biotools.h" 3 | #include "defs.h" 4 | 5 | QToolBar *ApplicationWindow::BuildBioTools() 6 | { 7 | QToolBar *localbar = new QToolBar( this ); 8 | 9 | return localbar; 10 | } 11 | 12 | BioTools::BioTools( Render2D *, QObject * parent ) 13 | : Drawable( parent ) 14 | { 15 | which = ""; 16 | } 17 | 18 | int BioTools::Type() 19 | { 20 | return TYPE_BIOTOOLS; 21 | } 22 | 23 | void BioTools::SetWhich( QString w1 ) 24 | { 25 | which = w1; 26 | } 27 | 28 | void BioTools::Render() 29 | { 30 | } 31 | 32 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 33 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/back.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *back_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | ".......#........", 13 | "......##........", 14 | ".....#a#........", 15 | "....#aa########.", 16 | "...#aabaaaaaaa#.", 17 | "..#aabbbbbbbbb#.", 18 | "...#abbbbbbbbb#.", 19 | "...c#ab########.", 20 | "....c#a#ccccccc.", 21 | ".....c##c.......", 22 | "......c#c.......", 23 | ".......cc.......", 24 | "........c.......", 25 | "................", 26 | "......................"}; 27 | 28 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/home.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *home_xpm[]={ 5 | "16 16 4 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "b c #c0c0c0", 9 | ". c None", 10 | "........... ....", 11 | " ....##.......", 12 | "..#...####......", 13 | "..#..#aabb#.....", 14 | "..#.#aaaabb#....", 15 | "..##aaaaaabb#...", 16 | "..#aaaaaaaabb#..", 17 | ".#aaaaaaaaabbb#.", 18 | "###aaaaaaaabb###", 19 | "..#aaaaaaaabb#..", 20 | "..#aaa###aabb#..", 21 | "..#aaa#.#aabb#..", 22 | "..#aaa#.#aabb#..", 23 | "..#aaa#.#aabb#..", 24 | "..#aaa#.#aabb#..", 25 | "..#####.######..", 26 | "................"}; 27 | 28 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/back.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *back_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | ".......#........", 13 | "......##........", 14 | ".....#a#........", 15 | "....#aa########.", 16 | "...#aabaaaaaaa#.", 17 | "..#aabbbbbbbbb#.", 18 | "...#abbbbbbbbb#.", 19 | "...c#ab########.", 20 | "....c#a#ccccccc.", 21 | ".....c##c.......", 22 | "......c#c.......", 23 | ".......cc.......", 24 | "........c.......", 25 | "................", 26 | "......................"}; 27 | 28 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/home.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *home_xpm[]={ 5 | "16 16 4 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "b c #c0c0c0", 9 | ". c None", 10 | "........... ....", 11 | " ....##.......", 12 | "..#...####......", 13 | "..#..#aabb#.....", 14 | "..#.#aaaabb#....", 15 | "..##aaaaaabb#...", 16 | "..#aaaaaaaabb#..", 17 | ".#aaaaaaaaabbb#.", 18 | "###aaaaaaaabb###", 19 | "..#aaaaaaaabb#..", 20 | "..#aaa###aabb#..", 21 | "..#aaa#.#aabb#..", 22 | "..#aaa#.#aabb#..", 23 | "..#aaa#.#aabb#..", 24 | "..#aaa#.#aabb#..", 25 | "..#####.######..", 26 | "................"}; 27 | 28 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/back.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *back_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | ".......#........", 13 | "......##........", 14 | ".....#a#........", 15 | "....#aa########.", 16 | "...#aabaaaaaaa#.", 17 | "..#aabbbbbbbbb#.", 18 | "...#abbbbbbbbb#.", 19 | "...c#ab########.", 20 | "....c#a#ccccccc.", 21 | ".....c##c.......", 22 | "......c#c.......", 23 | ".......cc.......", 24 | "........c.......", 25 | "................", 26 | "......................"}; 27 | 28 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/home.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *home_xpm[]={ 5 | "16 16 4 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "b c #c0c0c0", 9 | ". c None", 10 | "........... ....", 11 | " ....##.......", 12 | "..#...####......", 13 | "..#..#aabb#.....", 14 | "..#.#aaaabb#....", 15 | "..##aaaaaabb#...", 16 | "..#aaaaaaaabb#..", 17 | ".#aaaaaaaaabbb#.", 18 | "###aaaaaaaabb###", 19 | "..#aaaaaaaabb#..", 20 | "..#aaa###aabb#..", 21 | "..#aaa#.#aabb#..", 22 | "..#aaa#.#aabb#..", 23 | "..#aaa#.#aabb#..", 24 | "..#aaa#.#aabb#..", 25 | "..#####.######..", 26 | "................"}; 27 | 28 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/myfiledialog.cpp: -------------------------------------------------------------------------------- 1 | #include 2 | #include 3 | 4 | #include "myfiledialog.h" 5 | 6 | MyFileDialog::MyFileDialog( QWidget *parent ) 7 | : QFileDialog( parent ) 8 | { 9 | setOption( QFileDialog::DontUseNativeDialog, true ); 10 | setAcceptMode( QFileDialog::AcceptSave ); 11 | trans_toggle = new QCheckBox( tr( "Transparent" ), this ); 12 | trans_toggle->setChecked( false ); 13 | layout()->addWidget( trans_toggle ); ///TODO: place 14 | } 15 | 16 | bool MyFileDialog::isTransparent() 17 | { 18 | return trans_toggle->isChecked(); 19 | } 20 | 21 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 22 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/dashtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *dashtool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "16 13 2 1", 10 | 11 | /* colors */ 12 | 13 | "A c #FFFFFFFFFFFF", 14 | 15 | "B c #000000000000", 16 | 17 | /* pixels */ 18 | 19 | "AAAAAAAAAAAAAAAA", 20 | 21 | "AAAAAAAAAAAAAABA", 22 | 23 | "AAAAAAAAAAAAABAA", 24 | 25 | "AAAAAAAAAAAABAAA", 26 | 27 | "AAAAAAAAAAAAAAAA", 28 | 29 | "AAAAAAAAABAAAAAA", 30 | 31 | "AAAAAAAABAAAAAAA", 32 | 33 | "AAAAAAABAAAAAAAA", 34 | 35 | "AAAAAAAAAAAAAAAA", 36 | 37 | "AAAABAAAAAAAAAAA", 38 | 39 | "AAABAAAAAAAAAAAA", 40 | 41 | "AABAAAAAAAAAAAAA", 42 | 43 | "AAAAAAAAAAAAAAAA", 44 | 45 | }; 46 | 47 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/dashtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *dashtool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "16 13 2 1", 10 | 11 | /* colors */ 12 | 13 | "A c #FFFFFFFFFFFF", 14 | 15 | "B c #000000000000", 16 | 17 | /* pixels */ 18 | 19 | "AAAAAAAAAAAAAAAA", 20 | 21 | "AAAAAAAAAAAAAABA", 22 | 23 | "AAAAAAAAAAAAABAA", 24 | 25 | "AAAAAAAAAAAABAAA", 26 | 27 | "AAAAAAAAAAAAAAAA", 28 | 29 | "AAAAAAAAABAAAAAA", 30 | 31 | "AAAAAAAABAAAAAAA", 32 | 33 | "AAAAAAABAAAAAAAA", 34 | 35 | "AAAAAAAAAAAAAAAA", 36 | 37 | "AAAABAAAAAAAAAAA", 38 | 39 | "AAABAAAAAAAAAAAA", 40 | 41 | "AABAAAAAAAAAAAAA", 42 | 43 | "AAAAAAAAAAAAAAAA", 44 | 45 | }; 46 | 47 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/dyk.h: -------------------------------------------------------------------------------- 1 | #ifndef DYKDIALOG_H 2 | #define DYKDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | #include 8 | #include 9 | #include 10 | 11 | #include "prefs.h" 12 | extern Preferences preferences; 13 | 14 | class DYKDialog:public QDialog { 15 | Q_OBJECT 16 | public: 17 | DYKDialog(QWidget *parent = 0, QString name = ""); 18 | 19 | public slots: 20 | void nextTip(); 21 | void prevTip(); 22 | void finished(); 23 | 24 | private: 25 | void populateTipList(); 26 | 27 | QCheckBox *futureshow; 28 | QLabel *curtip; 29 | QStringList tips; 30 | int tipcount; 31 | }; 32 | 33 | #endif 34 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/graphdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef GRAPHDIALOG_H 2 | #define GRAPHDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | #include "graphdata.h" 8 | #include "graphwidget.h" 9 | 10 | class GraphDialog:public QDialog { 11 | Q_OBJECT 12 | public: 13 | GraphDialog(QWidget *parent, QString name); 14 | void AddPeak(double, QString l1 = "", QString t1 = ""); 15 | void AddPeak(double, QColor, QString l1 = "", QString t1 = ""); 16 | void AddPeak(double, int, QColor, QString l1 = "", QString t1 = ""); 17 | void AddPixmap(QPixmap); 18 | public slots: 19 | void SendHelp(); 20 | private: 21 | GraphWidget *g; 22 | }; 23 | 24 | #endif 25 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/pagesetupdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef PSDIALOG_H 2 | #define PSDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | #include 8 | 9 | class PageSetupDialog:public QDialog { 10 | Q_OBJECT 11 | public: 12 | PageSetupDialog(QWidget *parent, QString name); 13 | void setPageSize(int); 14 | int getPageSize(void); 15 | void setOrientation(int); 16 | int getOrientation(void); 17 | 18 | public slots: 19 | void onSuccessful(); 20 | void SwapWH(int); 21 | 22 | private: 23 | QComboBox *psize, *porient; 24 | QLineEdit *pwidth, *pheight; 25 | QLabel *ul1, *ul2; 26 | int papersize, orient, ps_set, po_set; 27 | }; 28 | 29 | #endif 30 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/dashtool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *dashtool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "16 13 2 1", 10 | 11 | /* colors */ 12 | 13 | "A c #FFFFFFFFFFFF", 14 | 15 | "B c #000000000000", 16 | 17 | /* pixels */ 18 | 19 | "AAAAAAAAAAAAAAAA", 20 | 21 | "AAAAAAAAAAAAAABA", 22 | 23 | "AAAAAAAAAAAAABAA", 24 | 25 | "AAAAAAAAAAAABAAA", 26 | 27 | "AAAAAAAAAAAAAAAA", 28 | 29 | "AAAAAAAAABAAAAAA", 30 | 31 | "AAAAAAAABAAAAAAA", 32 | 33 | "AAAAAAABAAAAAAAA", 34 | 35 | "AAAAAAAAAAAAAAAA", 36 | 37 | "AAAABAAAAAAAAAAA", 38 | 39 | "AAABAAAAAAAAAAAA", 40 | 41 | "AABAAAAAAAAAAAAA", 42 | 43 | "AAAAAAAAAAAAAAAA", 44 | 45 | }; 46 | 47 | -------------------------------------------------------------------------------- /xdrawchem-qt5/ring/retro.txt: -------------------------------------------------------------------------------- 1 | <-R>C=C<-R>;;Horner-Wittig reaction (C=C double bond) 2 | <-R><-R><-R>C-O;;Grignard reaction (tertiary alcohol) 3 | <-R><=O>C-N<-R>;;amide condensation 4 | <-R><=O>C-O<-R>;;ester condensation 5 | <-C(-R)><=O>Cr-Or<-C(-R)(-R)>;;Bayer-Villiger oxidation 6 | <-C(=C[-C])><-C(=C[-C])>Cr-C<-N(-R)><=O>;;Birch reduction 7 | <-C(=C[-C])><-C(=C[-C])>Cr-C<-O(-R)><=O>;;Birch reduction 8 | <-C(-C[-C])(-N[-C][-C])><-N(-C[*C][*C])>Cr=Cr<-C(*C[*C])(*C[*C][-N])><-C(-C[-N])>;;Bischler-Napieralski reaction 9 | <-C><-O>C=C<-C(-O[-C])(=O)><-O>;;Chan rearrangement 10 | <-C><-O>C-C<-C(-R)(=O)>;;Claisen condensation 11 | <-C(-C)(-O[-C])><-O(-C[-C][-C])>Cr-C<-C><=O>;;Darzen condensation (epoxide) 12 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/ring/retro.txt: -------------------------------------------------------------------------------- 1 | <-R>C=C<-R>;;Horner-Wittig reaction (C=C double bond) 2 | <-R><-R><-R>C-O;;Grignard reaction (tertiary alcohol) 3 | <-R><=O>C-N<-R>;;amide condensation 4 | <-R><=O>C-O<-R>;;ester condensation 5 | <-C(-R)><=O>Cr-Or<-C(-R)(-R)>;;Bayer-Villiger oxidation 6 | <-C(=C[-C])><-C(=C[-C])>Cr-C<-N(-R)><=O>;;Birch reduction 7 | <-C(=C[-C])><-C(=C[-C])>Cr-C<-O(-R)><=O>;;Birch reduction 8 | <-C(-C[-C])(-N[-C][-C])><-N(-C[*C][*C])>Cr=Cr<-C(*C[*C])(*C[*C][-N])><-C(-C[-N])>;;Bischler-Napieralski reaction 9 | <-C><-O>C=C<-C(-O[-C])(=O)><-O>;;Chan rearrangement 10 | <-C><-O>C-C<-C(-R)(=O)>;;Claisen condensation 11 | <-C(-C)(-O[-C])><-O(-C[-C][-C])>Cr-C<-C><=O>;;Darzen condensation (epoxide) 12 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/ring/retro.txt: -------------------------------------------------------------------------------- 1 | <-R>C=C<-R>;;Horner-Wittig reaction (C=C double bond) 2 | <-R><-R><-R>C-O;;Grignard reaction (tertiary alcohol) 3 | <-R><=O>C-N<-R>;;amide condensation 4 | <-R><=O>C-O<-R>;;ester condensation 5 | <-C(-R)><=O>Cr-Or<-C(-R)(-R)>;;Bayer-Villiger oxidation 6 | <-C(=C[-C])><-C(=C[-C])>Cr-C<-N(-R)><=O>;;Birch reduction 7 | <-C(=C[-C])><-C(=C[-C])>Cr-C<-O(-R)><=O>;;Birch reduction 8 | <-C(-C[-C])(-N[-C][-C])><-N(-C[*C][*C])>Cr=Cr<-C(*C[*C])(*C[*C][-N])><-C(-C[-N])>;;Bischler-Napieralski reaction 9 | <-C><-O>C=C<-C(-O[-C])(=O)><-O>;;Chan rearrangement 10 | <-C><-O>C-C<-C(-R)(=O)>;;Claisen condensation 11 | <-C(-C)(-O[-C])><-O(-C[-C][-C])>Cr-C<-C><=O>;;Darzen condensation (epoxide) 12 | -------------------------------------------------------------------------------- /xdrawchem-qt5/ring/forward.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *forward_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | "................", 13 | ".........#......", 14 | ".........##.....", 15 | ".........#a#....", 16 | "..########aa#...", 17 | "..#aaaaaaabaa#..", 18 | "..#bbbbbbbbbaa#.", 19 | "..#bbbbbbbbba#..", 20 | "..########ba#c..", 21 | "..ccccccc#a#c...", 22 | "........c##c....", 23 | "........c#c.....", 24 | "........cc......", 25 | "........c.......", 26 | "................", 27 | "................"}; 28 | 29 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/ring/forward.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *forward_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | "................", 13 | ".........#......", 14 | ".........##.....", 15 | ".........#a#....", 16 | "..########aa#...", 17 | "..#aaaaaaabaa#..", 18 | "..#bbbbbbbbbaa#.", 19 | "..#bbbbbbbbba#..", 20 | "..########ba#c..", 21 | "..ccccccc#a#c...", 22 | "........c##c....", 23 | "........c#c.....", 24 | "........cc......", 25 | "........c.......", 26 | "................", 27 | "................"}; 28 | 29 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/ring/forward.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *forward_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | "................", 13 | ".........#......", 14 | ".........##.....", 15 | ".........#a#....", 16 | "..########aa#...", 17 | "..#aaaaaaabaa#..", 18 | "..#bbbbbbbbbaa#.", 19 | "..#bbbbbbbbba#..", 20 | "..########ba#c..", 21 | "..ccccccc#a#c...", 22 | "........c##c....", 23 | "........c#c.....", 24 | "........cc......", 25 | "........c.......", 26 | "................", 27 | "................"}; 28 | 29 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/forward.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *forward_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | "................", 13 | ".........#......", 14 | ".........##.....", 15 | ".........#a#....", 16 | "..########aa#...", 17 | "..#aaaaaaabaa#..", 18 | "..#bbbbbbbbbaa#.", 19 | "..#bbbbbbbbba#..", 20 | "..########ba#c..", 21 | "..ccccccc#a#c...", 22 | "........c##c....", 23 | "........c#c.....", 24 | "........cc......", 25 | "........c.......", 26 | "................", 27 | "................"}; 28 | 29 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/forward.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *forward_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | "................", 13 | ".........#......", 14 | ".........##.....", 15 | ".........#a#....", 16 | "..########aa#...", 17 | "..#aaaaaaabaa#..", 18 | "..#bbbbbbbbbaa#.", 19 | "..#bbbbbbbbba#..", 20 | "..########ba#c..", 21 | "..ccccccc#a#c...", 22 | "........c##c....", 23 | "........c#c.....", 24 | "........cc......", 25 | "........c.......", 26 | "................", 27 | "................"}; 28 | 29 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/forward.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | /* Drawn by Mark Donohoe for the K Desktop Environment */ 3 | /* See http://www.kde.org */ 4 | static const char *forward_xpm[]={ 5 | "16 16 5 1", 6 | "# c #000000", 7 | "a c #ffffff", 8 | "c c #808080", 9 | "b c #c0c0c0", 10 | ". c None", 11 | "................", 12 | "................", 13 | ".........#......", 14 | ".........##.....", 15 | ".........#a#....", 16 | "..########aa#...", 17 | "..#aaaaaaabaa#..", 18 | "..#bbbbbbbbbaa#.", 19 | "..#bbbbbbbbba#..", 20 | "..########ba#c..", 21 | "..ccccccc#a#c...", 22 | "........c##c....", 23 | "........c#c.....", 24 | "........cc......", 25 | "........c.......", 26 | "................", 27 | "................"}; 28 | 29 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/colorbutton.h: -------------------------------------------------------------------------------- 1 | #ifndef COLOR_BUTTON_H 2 | #define COLOR_BUTTON_H 3 | 4 | #include 5 | 6 | class QColor; 7 | class QPixmap; 8 | class QStyleOptionButton; 9 | 10 | class ColorButton : public QPushButton 11 | { 12 | Q_OBJECT 13 | 14 | public: 15 | ColorButton( QColor color = Qt::black, QWidget *parent = 0 ); 16 | // default destructor 17 | 18 | void setColor( QColor color ); 19 | 20 | private: 21 | void paintEvent( QPaintEvent * ); 22 | void initStyleOption(QStyleOptionButton* opt) const; 23 | 24 | QColor btnColor; 25 | QPixmap *colorIcon; 26 | }; 27 | 28 | #endif 29 | 30 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 31 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/cuttool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *cuttool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "14 14 3 1", 10 | 11 | /* colors */ 12 | 13 | "A c #DDDDDDDDDDDD", 14 | 15 | "B c #111111111111", 16 | 17 | "C c #000000000000", 18 | 19 | /* pixels */ 20 | 21 | "AAAACAAACAAAAA", 22 | 23 | "AAAACAAACAAAAA", 24 | 25 | "AAAACAAACAAAAA", 26 | 27 | "AAAACCACCAAAAA", 28 | 29 | "AAAAACACAAAAAA", 30 | 31 | "AAAAACCCAAAAAA", 32 | 33 | "AAAAAACAAAAAAA", 34 | 35 | "AAAAABCBAAAAAA", 36 | 37 | "AAAAABABBBAAAA", 38 | 39 | "AAABBBABAABAAA", 40 | 41 | "AABAABABAABAAA", 42 | 43 | "AABAABABAABAAA", 44 | 45 | "AABAABAABBAAAA", 46 | 47 | "AAABBAAAAAAAAA", 48 | 49 | }; 50 | 51 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/dyk.h: -------------------------------------------------------------------------------- 1 | #ifndef DYKDIALOG_H 2 | #define DYKDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | #include "prefs.h" 9 | 10 | extern Preferences preferences; 11 | 12 | class DYKDialog : public QDialog 13 | { 14 | Q_OBJECT 15 | 16 | public: 17 | DYKDialog( QWidget *parent = 0 ); 18 | 19 | public slots: 20 | void nextTip(); 21 | void prevTip(); 22 | void finished(); 23 | 24 | private: 25 | void populateTipList(); 26 | 27 | QCheckBox *futureshow; 28 | QLabel *curtip; 29 | QStringList tips; 30 | int tipcount; 31 | }; 32 | 33 | #endif 34 | 35 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 36 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/symboltool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *symboltool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "16 13 3 1", 10 | 11 | /* colors */ 12 | 13 | "A c #FFFFFFFFFFFF", 14 | 15 | "B c #000000000000", 16 | 17 | "C c #000000000000", 18 | 19 | /* pixels */ 20 | 21 | "AAAAAAAAAAAACAAA", 22 | 23 | "AAAAACCCAAAACCAA", 24 | 25 | "AAAACAACCAAACCBA", 26 | 27 | "AAAACAAAAAAACCBB", 28 | 29 | "AAAAACAAAAAACCBA", 30 | 31 | "AAAAACCCAAAACCAA", 32 | 33 | "AAAACAACCAAACAAA", 34 | 35 | "AAAACAAACAAAAAAA", 36 | 37 | "AAAACAAACAAAAAAA", 38 | 39 | "AAAACAAACAAAAAAA", 40 | 41 | "AAAACCACCAAAAAAA", 42 | 43 | "AAAAACCCAAAAAAAA", 44 | 45 | "AAAAAAAAAAAAAAAA", 46 | 47 | }; 48 | 49 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/cuttool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *cuttool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "14 14 3 1", 10 | 11 | /* colors */ 12 | 13 | "A c #DDDDDDDDDDDD", 14 | 15 | "B c #111111111111", 16 | 17 | "C c #000000000000", 18 | 19 | /* pixels */ 20 | 21 | "AAAACAAACAAAAA", 22 | 23 | "AAAACAAACAAAAA", 24 | 25 | "AAAACAAACAAAAA", 26 | 27 | "AAAACCACCAAAAA", 28 | 29 | "AAAAACACAAAAAA", 30 | 31 | "AAAAACCCAAAAAA", 32 | 33 | "AAAAAACAAAAAAA", 34 | 35 | "AAAAABCBAAAAAA", 36 | 37 | "AAAAABABBBAAAA", 38 | 39 | "AAABBBABAABAAA", 40 | 41 | "AABAABABAABAAA", 42 | 43 | "AABAABABAABAAA", 44 | 45 | "AABAABAABBAAAA", 46 | 47 | "AAABBAAAAAAAAA", 48 | 49 | }; 50 | 51 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/colorbutton.h: -------------------------------------------------------------------------------- 1 | #ifndef COLOR_BUTTON_H 2 | #define COLOR_BUTTON_H 3 | 4 | #include 5 | 6 | class QColor; 7 | class QPixmap; 8 | class QStyleOptionButton; 9 | 10 | class ColorButton : public QPushButton 11 | { 12 | Q_OBJECT 13 | 14 | public: 15 | ColorButton( QColor color = Qt::black, QWidget *parent = 0 ); 16 | // default destructor 17 | 18 | void setColor( QColor color ); 19 | 20 | private: 21 | void paintEvent( QPaintEvent * ); 22 | void initStyleOption(QStyleOptionButton* opt) const; 23 | 24 | QColor btnColor; 25 | QPixmap *colorIcon; 26 | }; 27 | 28 | #endif 29 | 30 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 31 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/cuttool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *cuttool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "14 14 3 1", 10 | 11 | /* colors */ 12 | 13 | "A c #DDDDDDDDDDDD", 14 | 15 | "B c #111111111111", 16 | 17 | "C c #000000000000", 18 | 19 | /* pixels */ 20 | 21 | "AAAACAAACAAAAA", 22 | 23 | "AAAACAAACAAAAA", 24 | 25 | "AAAACAAACAAAAA", 26 | 27 | "AAAACCACCAAAAA", 28 | 29 | "AAAAACACAAAAAA", 30 | 31 | "AAAAACCCAAAAAA", 32 | 33 | "AAAAAACAAAAAAA", 34 | 35 | "AAAAABCBAAAAAA", 36 | 37 | "AAAAABABBBAAAA", 38 | 39 | "AAABBBABAABAAA", 40 | 41 | "AABAABABAABAAA", 42 | 43 | "AABAABABAABAAA", 44 | 45 | "AABAABAABBAAAA", 46 | 47 | "AAABBAAAAAAAAA", 48 | 49 | }; 50 | 51 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/dyk.h: -------------------------------------------------------------------------------- 1 | #ifndef DYKDIALOG_H 2 | #define DYKDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | #include "prefs.h" 9 | 10 | extern Preferences preferences; 11 | 12 | class DYKDialog : public QDialog 13 | { 14 | Q_OBJECT 15 | 16 | public: 17 | DYKDialog( QWidget *parent = 0 ); 18 | 19 | public slots: 20 | void nextTip(); 21 | void prevTip(); 22 | void finished(); 23 | 24 | private: 25 | void populateTipList(); 26 | 27 | QCheckBox *futureshow; 28 | QLabel *curtip; 29 | QStringList tips; 30 | int tipcount; 31 | }; 32 | 33 | #endif 34 | 35 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 36 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/symboltool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *symboltool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "16 13 3 1", 10 | 11 | /* colors */ 12 | 13 | "A c #FFFFFFFFFFFF", 14 | 15 | "B c #000000000000", 16 | 17 | "C c #000000000000", 18 | 19 | /* pixels */ 20 | 21 | "AAAAAAAAAAAACAAA", 22 | 23 | "AAAAACCCAAAACCAA", 24 | 25 | "AAAACAACCAAACCBA", 26 | 27 | "AAAACAAAAAAACCBB", 28 | 29 | "AAAAACAAAAAACCBA", 30 | 31 | "AAAAACCCAAAACCAA", 32 | 33 | "AAAACAACCAAACAAA", 34 | 35 | "AAAACAAACAAAAAAA", 36 | 37 | "AAAACAAACAAAAAAA", 38 | 39 | "AAAACAAACAAAAAAA", 40 | 41 | "AAAACCACCAAAAAAA", 42 | 43 | "AAAAACCCAAAAAAAA", 44 | 45 | "AAAAAAAAAAAAAAAA", 46 | 47 | }; 48 | 49 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/symboltool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *symboltool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "16 13 3 1", 10 | 11 | /* colors */ 12 | 13 | "A c #FFFFFFFFFFFF", 14 | 15 | "B c #000000000000", 16 | 17 | "C c #000000000000", 18 | 19 | /* pixels */ 20 | 21 | "AAAAAAAAAAAACAAA", 22 | 23 | "AAAAACCCAAAACCAA", 24 | 25 | "AAAACAACCAAACCBA", 26 | 27 | "AAAACAAAAAAACCBB", 28 | 29 | "AAAAACAAAAAACCBA", 30 | 31 | "AAAAACCCAAAACCAA", 32 | 33 | "AAAACAACCAAACAAA", 34 | 35 | "AAAACAAACAAAAAAA", 36 | 37 | "AAAACAAACAAAAAAA", 38 | 39 | "AAAACAAACAAAAAAA", 40 | 41 | "AAAACCACCAAAAAAA", 42 | 43 | "AAAAACCCAAAAAAAA", 44 | 45 | "AAAAAAAAAAAAAAAA", 46 | 47 | }; 48 | 49 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/xml_reader.h: -------------------------------------------------------------------------------- 1 | // XML_Reader.h - base class for XML type readers 2 | 3 | class XML_Reader 4 | { 5 | public: 6 | // reimplement for subclasses 7 | virtual bool readFile( const QString & ) { return false; } 8 | // utility functions 9 | bool selfContainedTag( const QString & ); 10 | QString readTag( const QString &, int ); 11 | QString readData( const QString &, int ); 12 | QStringList readAttr( const QString & ); 13 | QStringList tokenize( const QString & ); 14 | void parseBoundingBox( const QString &, double, double, double, double ); 15 | int positionOfEndTag( const QString &, const QString & ); 16 | }; 17 | 18 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 19 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/xml_reader.h: -------------------------------------------------------------------------------- 1 | // XML_Reader.h - base class for XML type readers 2 | 3 | class XML_Reader 4 | { 5 | public: 6 | // reimplement for subclasses 7 | virtual bool readFile( const QString & ) { return false; } 8 | // utility functions 9 | bool selfContainedTag( const QString & ); 10 | QString readTag( const QString &, int ); 11 | QString readData( const QString &, int ); 12 | QStringList readAttr( const QString & ); 13 | QStringList tokenize( const QString & ); 14 | void parseBoundingBox( const QString &, double, double, double, double ); 15 | int positionOfEndTag( const QString &, const QString & ); 16 | }; 17 | 18 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 19 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/biotools.h: -------------------------------------------------------------------------------- 1 | // biotools.h -- subclass of Drawable for representing various biochemical 2 | // structures: membranes, antibodies, etc. 3 | 4 | #ifndef BIOTOOLS_H 5 | #define BIOTOOLS_H 6 | 7 | #include "render2d.h" 8 | #include "drawable.h" 9 | #include "dpoint.h" 10 | 11 | class Molecule; 12 | 13 | class BioTools : public Drawable 14 | { 15 | public: 16 | BioTools( Render2D *, QObject *parent = 0 ); 17 | void Render(); // draw this object 18 | int Type(); // return type of object 19 | void SetWhich( QString ); 20 | QString GetWhich() { return which; } 21 | 22 | private: 23 | // Renderer 24 | // Render2D *r; 25 | }; 26 | 27 | #endif 28 | 29 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 30 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/previewwidget.h: -------------------------------------------------------------------------------- 1 | #ifndef PREVIEWWIDGET_H 2 | #define PREVIEWWIDGET_H 3 | 4 | #include 5 | 6 | class QPaintEvent; 7 | 8 | class PreviewWidget : public QWidget 9 | { 10 | public: 11 | PreviewWidget( QWidget *parent = 0 ); 12 | void updateWidget( int a1, int a2, int a3, int a4, int a5, QColor c = Qt::black ) 13 | { 14 | type = a1; 15 | th = a2; 16 | da = a3; 17 | _or = a4; 18 | style = a5; 19 | color = c; 20 | update(); 21 | } 22 | int type, th, da, _or, style; 23 | QColor color; 24 | 25 | protected: 26 | void paintEvent(QPaintEvent *); 27 | }; 28 | 29 | #endif 30 | 31 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 32 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/biotools.h: -------------------------------------------------------------------------------- 1 | // biotools.h -- subclass of Drawable for representing various biochemical 2 | // structures: membranes, antibodies, etc. 3 | 4 | #ifndef BIOTOOLS_H 5 | #define BIOTOOLS_H 6 | 7 | #include "render2d.h" 8 | #include "drawable.h" 9 | #include "dpoint.h" 10 | 11 | class Molecule; 12 | 13 | class BioTools : public Drawable 14 | { 15 | public: 16 | BioTools( Render2D *, QObject *parent = 0 ); 17 | void Render(); // draw this object 18 | int Type(); // return type of object 19 | void SetWhich( QString ); 20 | QString GetWhich() { return which; } 21 | 22 | private: 23 | // Renderer 24 | // Render2D *r; 25 | }; 26 | 27 | #endif 28 | 29 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 30 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/previewwidget.h: -------------------------------------------------------------------------------- 1 | #ifndef PREVIEWWIDGET_H 2 | #define PREVIEWWIDGET_H 3 | 4 | #include 5 | 6 | class QPaintEvent; 7 | 8 | class PreviewWidget : public QWidget 9 | { 10 | public: 11 | PreviewWidget( QWidget *parent = 0 ); 12 | void updateWidget( int a1, int a2, int a3, int a4, int a5, QColor c = Qt::black ) 13 | { 14 | type = a1; 15 | th = a2; 16 | da = a3; 17 | _or = a4; 18 | style = a5; 19 | color = c; 20 | update(); 21 | } 22 | int type, th, da, _or, style; 23 | QColor color; 24 | 25 | protected: 26 | void paintEvent(QPaintEvent *); 27 | }; 28 | 29 | #endif 30 | 31 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 32 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/biotools.h: -------------------------------------------------------------------------------- 1 | // biotools.h -- subclass of Drawable for representing various biochemical 2 | // structures: membranes, antibodies, etc. 3 | 4 | #ifndef BIOTOOLS_H 5 | #define BIOTOOLS_H 6 | 7 | #include 8 | #include 9 | #include 10 | #include "render2d.h" 11 | #include "drawable.h" 12 | #include "dpoint.h" 13 | 14 | class Molecule; 15 | 16 | class BioTools : public Drawable { 17 | Q_OBJECT 18 | public: 19 | BioTools(Render2D *, QObject *parent = 0, const char *name = 0); 20 | void Render(); // draw this object 21 | int Type(); // return type of object 22 | void SetWhich(QString); 23 | QString GetWhich() { return which; } 24 | 25 | private: 26 | // Renderer 27 | Render2D *r; 28 | }; 29 | 30 | #endif 31 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/tooldialog.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOLDIALOG_H 2 | #define TOOLDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | #include 9 | #include "molecule.h" 10 | #include "peak.h" 11 | 12 | using namespace OpenBabel; 13 | 14 | class ToolDialog:public QDialog { 15 | Q_OBJECT 16 | public: 17 | ToolDialog(QWidget *parent = 0, QString name = ""); 18 | void setMolecule(Molecule *); 19 | void setMolecule(OBMol *); 20 | void setProductMolecule(Molecule *); 21 | void setProductMolecule(OBMol *); 22 | virtual void process(); 23 | public slots: 24 | void SendHelp(); 25 | protected: 26 | QString helpfile; 27 | Molecule *this_mol, *product_mol; 28 | QPtrList peaklist; 29 | Peak *tmp_peak; 30 | }; 31 | 32 | #endif 33 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/graphdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef GRAPHDIALOG_H 2 | #define GRAPHDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | #include "graphdata.h" 9 | #include "graphwidget.h" 10 | 11 | class GraphDialog : public QDialog 12 | { 13 | Q_OBJECT 14 | 15 | public: 16 | GraphDialog( QWidget *parent, const QString &name ); 17 | void AddPeak(double, QString l1 = "", QString t1 = ""); 18 | void AddPeak(double, QColor, QString l1 = "", QString t1 = ""); 19 | void AddPeak(double, int, QColor, QString l1 = "", QString t1 = ""); 20 | void AddPixmap(QPixmap); 21 | 22 | public slots: 23 | void SendHelp(); 24 | 25 | private: 26 | GraphWidget *g; 27 | }; 28 | 29 | #endif 30 | 31 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 32 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/graphdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef GRAPHDIALOG_H 2 | #define GRAPHDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | 8 | #include "graphdata.h" 9 | #include "graphwidget.h" 10 | 11 | class GraphDialog : public QDialog 12 | { 13 | Q_OBJECT 14 | 15 | public: 16 | GraphDialog( QWidget *parent, const QString &name ); 17 | void AddPeak(double, QString l1 = "", QString t1 = ""); 18 | void AddPeak(double, QColor, QString l1 = "", QString t1 = ""); 19 | void AddPeak(double, int, QColor, QString l1 = "", QString t1 = ""); 20 | void AddPixmap(QPixmap); 21 | 22 | public slots: 23 | void SendHelp(); 24 | 25 | private: 26 | GraphWidget *g; 27 | }; 28 | 29 | #endif 30 | 31 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 32 | -------------------------------------------------------------------------------- /xdrawchem-qt5/TODO.txt: -------------------------------------------------------------------------------- 1 | to fix immediately: 2 | Improve printing of diagrams. 3 | (Improve) Compute pKa's of functional groups. 4 | Add more lone pair/orbital symbols. 5 | 6 | Longer term: 7 | - Improve interoperability with OpenBabel (perhaps abolishing my custom 8 | Molecule classes in favor of OBMol) 9 | - Browser plugin (Mozilla for Linux/MacOSX, .NET on Windows) 10 | - Retrosynthesis 11 | - Implement Convert to 3D. 12 | - Link to 3-D visualization programs of some sort 13 | - Improved XML support -- standards like SAX and DOM... 14 | 15 | For Qt4 16 | - antialias option 17 | - cmake, qmake or autotools? 18 | - use Qt resource system instead of RingDir? 19 | - find a way to replace Q3PointArray (beziers) 20 | - use more pass by reference (const QString &) 21 | - make use of Qt's Postscript and SVG output capabilities? 22 | - improve previewwidget -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/pagesetupdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef PSDIALOG_H 2 | #define PSDIALOG_H 3 | 4 | #include 5 | 6 | class QComboBox; 7 | class QDoubleSpinBox; 8 | class QLabel; 9 | 10 | class PageSetupDialog : public QDialog 11 | { 12 | Q_OBJECT 13 | public: 14 | PageSetupDialog(QWidget *parent); 15 | void setPageSize(int); 16 | int getPageSize(); 17 | void setOrientation(int); 18 | int getOrientation(); 19 | 20 | public slots: 21 | void onSuccessful(); 22 | void SwapWH(int); 23 | 24 | private: 25 | QComboBox *paperSize, *paperOrient; 26 | QDoubleSpinBox *paperWidth, *paperHeight; 27 | QLabel *unitWidthLabel, *unitHeightLabel; 28 | int papersize, orient, ps_set, po_set; 29 | }; 30 | 31 | #endif 32 | 33 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 34 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/copytool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *copytool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "16 16 4 1", 10 | 11 | /* colors */ 12 | 13 | "A c #FFFFFFFFFFFF", 14 | 15 | "B c #DDDDDDDDDDDD", 16 | 17 | "C c #111111111111", 18 | 19 | "D c #000000000000", 20 | 21 | /* pixels */ 22 | 23 | "BBBBBBBBBBBBBBBB", 24 | 25 | "BDDDDDDBBBBBBBBB", 26 | 27 | "BDAAAADDBBBBBBBB", 28 | 29 | "BDAAAADADBBBBBBB", 30 | 31 | "BDADDADCCCCCCBBB", 32 | 33 | "BDAAAAACAAAACCBB", 34 | 35 | "BDADDDDCAAAACACB", 36 | 37 | "BDAAAAACADDACCCC", 38 | 39 | "BDADDDDCAAAAAAAC", 40 | 41 | "BDAAAAACADDDDDAC", 42 | 43 | "BDDDDDDCAAAAAAAC", 44 | 45 | "BBBBBBBCADDDDDAC", 46 | 47 | "BBBBBBBCAAAAAAAC", 48 | 49 | "BBBBBBBCCCCCCCCC", 50 | 51 | "BBBBBBBBBBBBBBBB", 52 | 53 | "BBBBBBBBBBBBBBBB", 54 | 55 | }; 56 | 57 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/TODO.txt: -------------------------------------------------------------------------------- 1 | to fix immediately: 2 | Improve printing of diagrams. 3 | (Improve) Compute pKa's of functional groups. 4 | Add more lone pair/orbital symbols. 5 | 6 | Longer term: 7 | - Improve interoperability with OpenBabel (perhaps abolishing my custom 8 | Molecule classes in favor of OBMol) 9 | - Browser plugin (Mozilla for Linux/MacOSX, .NET on Windows) 10 | - Retrosynthesis 11 | - Implement Convert to 3D. 12 | - Link to 3-D visualization programs of some sort 13 | - Improved XML support -- standards like SAX and DOM... 14 | 15 | For Qt4 16 | - antialias option 17 | - cmake, qmake or autotools? 18 | - use Qt resource system instead of RingDir? 19 | - find a way to replace Q3PointArray (beziers) 20 | - use more pass by reference (const QString &) 21 | - make use of Qt's Postscript and SVG output capabilities? 22 | - improve previewwidget -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/pagesetupdialog.h: -------------------------------------------------------------------------------- 1 | #ifndef PSDIALOG_H 2 | #define PSDIALOG_H 3 | 4 | #include 5 | 6 | class QComboBox; 7 | class QDoubleSpinBox; 8 | class QLabel; 9 | 10 | class PageSetupDialog : public QDialog 11 | { 12 | Q_OBJECT 13 | public: 14 | PageSetupDialog(QWidget *parent); 15 | void setPageSize(int); 16 | int getPageSize(); 17 | void setOrientation(int); 18 | int getOrientation(); 19 | 20 | public slots: 21 | void onSuccessful(); 22 | void SwapWH(int); 23 | 24 | private: 25 | QComboBox *paperSize, *paperOrient; 26 | QDoubleSpinBox *paperWidth, *paperHeight; 27 | QLabel *unitWidthLabel, *unitHeightLabel; 28 | int papersize, orient, ps_set, po_set; 29 | }; 30 | 31 | #endif 32 | 33 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 34 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/copytool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *copytool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "16 16 4 1", 10 | 11 | /* colors */ 12 | 13 | "A c #FFFFFFFFFFFF", 14 | 15 | "B c #DDDDDDDDDDDD", 16 | 17 | "C c #111111111111", 18 | 19 | "D c #000000000000", 20 | 21 | /* pixels */ 22 | 23 | "BBBBBBBBBBBBBBBB", 24 | 25 | "BDDDDDDBBBBBBBBB", 26 | 27 | "BDAAAADDBBBBBBBB", 28 | 29 | "BDAAAADADBBBBBBB", 30 | 31 | "BDADDADCCCCCCBBB", 32 | 33 | "BDAAAAACAAAACCBB", 34 | 35 | "BDADDDDCAAAACACB", 36 | 37 | "BDAAAAACADDACCCC", 38 | 39 | "BDADDDDCAAAAAAAC", 40 | 41 | "BDAAAAACADDDDDAC", 42 | 43 | "BDDDDDDCAAAAAAAC", 44 | 45 | "BBBBBBBCADDDDDAC", 46 | 47 | "BBBBBBBCAAAAAAAC", 48 | 49 | "BBBBBBBCCCCCCCCC", 50 | 51 | "BBBBBBBBBBBBBBBB", 52 | 53 | "BBBBBBBBBBBBBBBB", 54 | 55 | }; 56 | 57 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/copytool.xpm: -------------------------------------------------------------------------------- 1 | /* XPM */ 2 | 3 | static const char *copytool[] = 4 | 5 | { 6 | 7 | /* width height ncolors chars_per_pixel */ 8 | 9 | "16 16 4 1", 10 | 11 | /* colors */ 12 | 13 | "A c #FFFFFFFFFFFF", 14 | 15 | "B c #DDDDDDDDDDDD", 16 | 17 | "C c #111111111111", 18 | 19 | "D c #000000000000", 20 | 21 | /* pixels */ 22 | 23 | "BBBBBBBBBBBBBBBB", 24 | 25 | "BDDDDDDBBBBBBBBB", 26 | 27 | "BDAAAADDBBBBBBBB", 28 | 29 | "BDAAAADADBBBBBBB", 30 | 31 | "BDADDADCCCCCCBBB", 32 | 33 | "BDAAAAACAAAACCBB", 34 | 35 | "BDADDDDCAAAACACB", 36 | 37 | "BDAAAAACADDACCCC", 38 | 39 | "BDADDDDCAAAAAAAC", 40 | 41 | "BDAAAAACADDDDDAC", 42 | 43 | "BDDDDDDCAAAAAAAC", 44 | 45 | "BBBBBBBCADDDDDAC", 46 | 47 | "BBBBBBBCAAAAAAAC", 48 | 49 | "BBBBBBBCCCCCCCCC", 50 | 51 | "BBBBBBBBBBBBBBBB", 52 | 53 | "BBBBBBBBBBBBBBBB", 54 | 55 | }; 56 | 57 | -------------------------------------------------------------------------------- /xdrawchem-qt5/xdrawchem/tooldialog.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOLDIALOG_H 2 | #define TOOLDIALOG_H 3 | 4 | #include 5 | #include 6 | 7 | #include 8 | #include "molecule.h" 9 | #include "peak.h" 10 | 11 | using namespace OpenBabel; 12 | 13 | class ToolDialog : public QDialog 14 | { 15 | Q_OBJECT 16 | 17 | public: 18 | ToolDialog( QWidget *parent = 0 ); 19 | void setMolecule( Molecule * ); 20 | void setMolecule( OBMol * ); 21 | void setProductMolecule( Molecule * ); 22 | void setProductMolecule( OBMol * ); 23 | virtual void process(); 24 | 25 | public slots: 26 | void SendHelp(); 27 | 28 | protected: 29 | QString helpfile; 30 | Molecule *this_mol, *product_mol; 31 | QList peaklist; 32 | Peak *tmp_peak; 33 | }; 34 | 35 | #endif 36 | 37 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 38 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt4/xdrawchem/tooldialog.h: -------------------------------------------------------------------------------- 1 | #ifndef TOOLDIALOG_H 2 | #define TOOLDIALOG_H 3 | 4 | #include 5 | #include 6 | 7 | #include 8 | #include "molecule.h" 9 | #include "peak.h" 10 | 11 | using namespace OpenBabel; 12 | 13 | class ToolDialog : public QDialog 14 | { 15 | Q_OBJECT 16 | 17 | public: 18 | ToolDialog( QWidget *parent = 0 ); 19 | void setMolecule( Molecule * ); 20 | void setMolecule( OBMol * ); 21 | void setProductMolecule( Molecule * ); 22 | void setProductMolecule( OBMol * ); 23 | virtual void process(); 24 | 25 | public slots: 26 | void SendHelp(); 27 | 28 | protected: 29 | QString helpfile; 30 | Molecule *this_mol, *product_mol; 31 | QList peaklist; 32 | Peak *tmp_peak; 33 | }; 34 | 35 | #endif 36 | 37 | // kate: tab-width 4; indent-width 4; space-indent on; replace-trailing-space-save on; 38 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/mkinstalldirs: -------------------------------------------------------------------------------- 1 | #! /bin/sh 2 | # mkinstalldirs --- make directory hierarchy 3 | # Author: Noah Friedman 4 | # Created: 1993-05-16 5 | # Public domain 6 | 7 | # $Id: mkinstalldirs 2 2004-01-24 17:15:18Z bherger $ 8 | 9 | errstatus=0 10 | 11 | for file 12 | do 13 | set fnord `echo ":$file" | sed -ne 's/^:\//#/;s/^://;s/\// /g;s/^#/\//;p'` 14 | shift 15 | 16 | pathcomp= 17 | for d 18 | do 19 | pathcomp="$pathcomp$d" 20 | case "$pathcomp" in 21 | -* ) pathcomp=./$pathcomp ;; 22 | esac 23 | 24 | if test ! -d "$pathcomp"; then 25 | echo "mkdir $pathcomp" 26 | 27 | mkdir "$pathcomp" || lasterr=$? 28 | 29 | if test ! -d "$pathcomp"; then 30 | errstatus=$lasterr 31 | fi 32 | fi 33 | 34 | pathcomp="$pathcomp/" 35 | done 36 | done 37 | 38 | exit $errstatus 39 | 40 | # mkinstalldirs ends here 41 | -------------------------------------------------------------------------------- /legacy-xdrawchem-qt3/xdrawchem/charsel.h: -------------------------------------------------------------------------------- 1 | #ifndef CHARDIALOG_H 2 | #define CHARDIALOG_H 3 | 4 | #include 5 | #include 6 | #include 7 | #include 8 | #include 9 | 10 | class CharSelLabel:public QLabel { 11 | Q_OBJECT 12 | public: 13 | CharSelLabel(QWidget *parent); 14 | 15 | signals: 16 | void thisChar(int); 17 | 18 | protected: 19 | void mousePressEvent(QMouseEvent *); 20 | }; 21 | 22 | class CharSelDialog:public QDialog { 23 | Q_OBJECT 24 | public: 25 | CharSelDialog(QWidget *parent, QString name); 26 | QString selectedChar() { return thischar; } 27 | QFont selectedFont() { return symbolFont; } 28 | 29 | public slots: 30 | void fontChange(int); 31 | void chosenChar(int); 32 | 33 | private: 34 | QComboBox *charfont; 35 | CharSelLabel *letters; 36 | QString thischar; 37 | QFont symbolFont; 38 | int papersize, orient, ps_set, po_set; 39 | }; 40 | 41 | #endif 42 | --------------------------------------------------------------------------------