Script 'mail_helper' called by obssrc
Hello community,
here is the log from the commit of package molsketch for openSUSE:Factory
checked in at 2022-12-14 14:11:39
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Comparing /work/SRC/openSUSE:Factory/molsketch (Old)
and /work/SRC/openSUSE:Factory/.molsketch.new.1835 (New)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "molsketch"
Wed Dec 14 14:11:39 2022 rev:8 rq:1042821 version:0.7.3
Changes:
--------
--- /work/SRC/openSUSE:Factory/molsketch/molsketch.changes 2022-08-24
15:11:23.320517578 +0200
+++ /work/SRC/openSUSE:Factory/.molsketch.new.1835/molsketch.changes
2022-12-14 14:12:04.963827932 +0100
@@ -1,0 +2,6 @@
+Sat Dec 3 21:12:24 UTC 2022 - Dirk Müller <dmuel...@suse.com>
+
+- update to 0.7.3:
+ * New bond types
+
+-------------------------------------------------------------------
Old:
----
Molsketch-0.7.2-src.tar.gz
New:
----
Molsketch-0.7.3-src.tar.gz
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Other differences:
------------------
++++++ molsketch.spec ++++++
--- /var/tmp/diff_new_pack.pyI2wR/_old 2022-12-14 14:12:05.483830607 +0100
+++ /var/tmp/diff_new_pack.pyI2wR/_new 2022-12-14 14:12:05.491830648 +0100
@@ -20,7 +20,7 @@
%define sover 1
%define soname %{sover}
Name: molsketch
-Version: 0.7.2
+Version: 0.7.3
Release: 0
Summary: 2D molecular structures editor
License: GPL-2.0-or-later
@@ -40,6 +40,7 @@
BuildRequires: rsvg-view
%endif
BuildRequires: update-desktop-files
+BuildRequires: (pkgconfig(openbabel-2.0) or pkgconfig(openbabel-3))
BuildRequires: cmake(Qt5LinguistTools)
BuildRequires: pkgconfig(Qt5Core) >= 5.2.0
BuildRequires: pkgconfig(Qt5Gui)
@@ -48,7 +49,6 @@
BuildRequires: pkgconfig(Qt5Svg)
BuildRequires: pkgconfig(Qt5Test)
BuildRequires: pkgconfig(Qt5Widgets)
-BuildRequires: (pkgconfig(openbabel-2.0) or pkgconfig(openbabel-3))
%description
The purpose of this editor to help drawing molecules.
++++++ Molsketch-0.7.2-src.tar.gz -> Molsketch-0.7.3-src.tar.gz ++++++
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/CHANGELOG
new/Molsketch-0.7.3/CHANGELOG
--- old/Molsketch-0.7.2/CHANGELOG 2021-04-02 18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/CHANGELOG 2022-10-06 21:21:47.000000000 +0200
@@ -6,6 +6,12 @@
</ul>
</b>
+<h2>0.7.3 Oxygen-18</h2>
+<p>
+ <li>New bond types</li>
+ <li>This release is mainly for testing the automated release pipeline</li>
+</p>
+
<h2>0.7.2 Oxygen-17</h2>
<ul>
<li>Update location of OpenBabel adapter when updating Molsketch</li>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/CMakeLists.txt
new/Molsketch-0.7.3/CMakeLists.txt
--- old/Molsketch-0.7.2/CMakeLists.txt 2021-04-02 18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/CMakeLists.txt 2022-10-06 21:21:47.000000000 +0200
@@ -106,7 +106,7 @@
set(OBABEL_IFACE_NAME "obabeliface.dll")
endif(WIN32 OR WIN64)
-add_definitions(-DOBABEL_IFACE_LOCATION="\\\"${MSK_INSTALL_LIBS}/${OBABEL_IFACE_NAME}\\\"")
+add_definitions(-DOBABEL_IFACE_LOCATION="${MSK_INSTALL_LIBS}/${OBABEL_IFACE_NAME}")
set(CMAKE_INSTALL_PREFIX ${MSK_PREFIX})
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore'
old/Molsketch-0.7.2/libmolsketch/actions/bondtypewidget.cpp
new/Molsketch-0.7.3/libmolsketch/actions/bondtypewidget.cpp
--- old/Molsketch-0.7.2/libmolsketch/actions/bondtypewidget.cpp 2021-04-02
18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/libmolsketch/actions/bondtypewidget.cpp 2022-10-06
21:21:47.000000000 +0200
@@ -34,6 +34,10 @@
ADDBONDBUTTON(Bond::Wedge, "wedge", false)
if (withInversion) ADDBONDBUTTON(- (int) Bond::Wedge, "wedge", true)
ADDBONDBUTTON(Bond::WedgeOrHash, "hashOrWedge", false)
+ ADDBONDBUTTON(Bond::Thick, "thick", false)
+ ADDBONDBUTTON(Bond::Striped, "striped", false)
+ ADDBONDBUTTON(Bond::DativeDot, "dotted", false)
+ ADDBONDBUTTON(Bond::DativeDash, "dashed", false)
ADDBONDBUTTON(Bond::DoubleSymmetric, "double", false)
ADDBONDBUTTON(Bond::DoubleAsymmetric, "double-asymmetric", false)
if (withInversion) ADDBONDBUTTON(- (int) Bond::DoubleAsymmetric,
"double-asymmetric", true)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/libmolsketch/bond.cpp
new/Molsketch-0.7.3/libmolsketch/bond.cpp
--- old/Molsketch-0.7.2/libmolsketch/bond.cpp 2021-04-02 18:01:10.000000000
+0200
+++ new/Molsketch-0.7.3/libmolsketch/bond.cpp 2022-10-06 21:21:47.000000000
+0200
@@ -45,6 +45,14 @@
namespace Molsketch {
+ const QVector<QPair<qreal, qreal> > &HASH_SECTIONS {
+ {0., .08},
+ {.23, .31},
+ {.46, .54},
+ {.69, .77},
+ {.92, 1.}
+ };
+
int Bond::orderFromType(const Bond::BondType &type) {
return type / 10;
}
@@ -118,7 +126,7 @@
limitLineToExtents(lines.second, beginExtent, endExtent));
}
- QPainterPath getWedgeBondPath(const QPair<QLineF, QLineF> &outerLines) {
+ QPainterPath toClosedBondPath(const QPair<QLineF, QLineF> &outerLines) {
QPainterPath path(outerLines.first.p1());
path.lineTo(outerLines.first.p2());
path.lineTo(outerLines.second.p2());
@@ -127,29 +135,23 @@
return path;
}
- QPainterPath Bond::drawHashBond() const
- {
- auto outerLines = getOuterLimitsOfStereoBond();
+ QPainterPath Bond::drawBondComprisedOfStripes(const QPair<QLineF, QLineF>
&outerLines) const {
auto beginExtent = getExtentForStereoBond(beginAtom(), outerLines, false),
endExtent = getExtentForStereoBond(endAtom(), outerLines, true);
auto outerLinesToDraw = limitLinesToExtents(outerLines, beginExtent,
endExtent);
- QVector<QPair<qreal, qreal> > sections {
- {0., .08},
- {.23, .31},
- {.46, .54},
- {.69, .77},
- {.92, 1.}
- };
-
QPainterPath path;
- for (auto range : sections)
- path.addPath(getWedgeBondPath(limitLinesToExtents(outerLinesToDraw,
range.first, range.second)));
+ for (auto range : HASH_SECTIONS)
+ path.addPath(toClosedBondPath(limitLinesToExtents(outerLinesToDraw,
range.first, range.second)));
return path;
}
+ QPainterPath Bond::drawHashBond() const {
+ return drawBondComprisedOfStripes(getOuterLimitsOfStereoBond());
+ }
+
QPair<QLineF, QLineF> Bond::getOuterLimitsOfStereoBond() const {
auto axis = bondAxis();
auto normalVector = axis.normalVector().unitVector();
@@ -161,6 +163,17 @@
QLineF{axis.p1(), normalVector.pointAt(-1)});
}
+ QPair<QLineF, QLineF> Bond::getOuterLimitsOfThickBond() const {
+ auto axis = bondAxis();
+ auto normalVector = axis.normalVector().unitVector();
+ if (MolScene* s = qobject_cast<MolScene*>(scene()))
+ normalVector.setLength(s->settings()->bondWedgeWidth()->get()/2.);
+ auto endNormalVector = normalVector.translated(axis.dx(), axis.dy());
+
+ return qMakePair(QLineF{normalVector.p2(), endNormalVector.p2()},
+ QLineF{normalVector.pointAt(-1),
endNormalVector.pointAt(-1)});
+ }
+
QLineF Bond::mapOuterLineToAtom(const Atom *atom, const QLineF& line, bool
reverse) const {
return QLineF(mapToItem(atom, reverse ? line.p2() : line.p1()),
mapToItem(atom, reverse ? line.p1() : line.p2()));
@@ -181,7 +194,39 @@
auto beginExtent = getExtentForStereoBond(beginAtom(), outerLines, false),
endExtent = getExtentForStereoBond(endAtom(), outerLines, true);
auto outerLinesToDraw = limitLinesToExtents(outerLines, beginExtent,
endExtent);
- return getWedgeBondPath(outerLinesToDraw);
+ return toClosedBondPath(outerLinesToDraw);
+ }
+
+ QPainterPath Bond::drawWavyBond() const {
+ auto outerLines = getOuterLimitsOfThickBond();
+ auto beginExtent = getExtentForStereoBond(beginAtom(), outerLines, false),
+ endExtent = getExtentForStereoBond(endAtom(), outerLines, true);
+
+ MolScene* s = qobject_cast<MolScene*>(scene());
+ auto circleDiameter = s ? s->settings()->bondWedgeWidth()->get() : 1; //
TODO use dedicated setting
+ auto axis = limitLineToExtents(bondAxis(), beginExtent, endExtent);
+ int segments = qCeil(axis.length() / circleDiameter);
+ QPainterPath path(axis.p1());
+ for (int i = 0 ; i < segments ; ++i) {
+ QRectF rect;
+ rect.setWidth(circleDiameter);
+ rect.setHeight(circleDiameter);
+ rect.moveCenter(axis.pointAt((i + 0.5) * circleDiameter /
axis.length()));
+ path.arcTo(rect, axis.angle() + 180, i % 2 ? 180 : -180);
+ }
+ return path;
+ }
+
+ QPainterPath Bond::drawThickBond() const {
+ auto outerLines = getOuterLimitsOfThickBond();
+ auto beginExtent = getExtentForStereoBond(beginAtom(), outerLines, false),
+ endExtent = getExtentForStereoBond(endAtom(), outerLines, true);
+ auto outerLinesToDraw = limitLinesToExtents(outerLines, beginExtent,
endExtent);
+ return toClosedBondPath(outerLinesToDraw);
+ }
+
+ QPainterPath Bond::drawStripedBond() const {
+ return drawBondComprisedOfStripes(getOuterLimitsOfThickBond());
}
QLineF shiftAndElongate(const QLineF &line, const QPointF &shift, const
QPointF &elongation) {
@@ -190,8 +235,7 @@
return newLine;
}
- QPainterPath Bond::getWedgeBondShape() const {
- auto outerLines = getOuterLimitsOfStereoBond();
+ QPainterPath Bond::getBondShapeFromOuterLines(const QPair<QLineF, QLineF>
&outerLines) const {
auto beginExtent = getExtentForStereoBond(beginAtom(), outerLines, false),
endExtent = getExtentForStereoBond(endAtom(), outerLines, true);
@@ -205,7 +249,16 @@
auto shiftedOuterLines =
qMakePair(shiftAndElongate(outerLinesToDraw.first, normalShift, bondShift),
shiftAndElongate(outerLinesToDraw.second, -normalShift,
bondShift));
- return getWedgeBondPath(shiftedOuterLines);
+ return toClosedBondPath(shiftedOuterLines);
+ }
+
+ QPainterPath Bond::getWedgeBondShape() const {
+ return getBondShapeFromOuterLines(getOuterLimitsOfStereoBond());
+ }
+
+ QPainterPath Bond::getThickBondShape() const
+ {
+ return getBondShapeFromOuterLines(getOuterLimitsOfThickBond());
}
double minimumAngle(const Bond* reference, const QSet<Bond*>& others, const
Atom* origin, bool clockwise)
@@ -286,10 +339,15 @@
case Bond::Single:
case Bond::DativeDot:
case Bond::DativeDash:
- case Bond::WedgeOrHash:
result.moveTo(begin);
result.lineTo(end);
break;
+ case Bond::WedgeOrHash:
+ return drawWavyBond();
+ case Bond::Thick:
+ return drawThickBond();
+ case Bond::Striped:
+ return drawStripedBond();
case Bond::Wedge:
return drawWedgeBond();
case Bond::Hash:
@@ -509,11 +567,10 @@
case Bond::DativeDash:
pen.setStyle(Qt::DashLine);
break;
- case Bond::WedgeOrHash:
- pen.setDashPattern(QVector<qreal>() << 2 << 5);
- break;
case Bond::Wedge:
case Bond::Hash:
+ case Bond::Thick:
+ case Bond::Striped:
painter->setBrush( QBrush(getColor()) );
default: ;
}
@@ -732,13 +789,17 @@
case Bond::Single:
case Bond::DativeDot:
case Bond::DativeDash:
- case WedgeOrHash:
result.moveTo(begin + gap * (-bondUnitVector + bondNormalVector));
result.lineTo(begin + gap * (-bondUnitVector - bondNormalVector));
result.lineTo(end + gap * (bondUnitVector - bondNormalVector));
result.lineTo(end + gap * (bondUnitVector + bondNormalVector));
result.closeSubpath();
break;
+ case Bond::WedgeOrHash:
+ case Bond::Thick:
+ case Bond::Striped:
+ result = getThickBondShape();
+ break;
case Bond::Wedge:
case Bond::Hash:
result = getWedgeBondShape();
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/libmolsketch/bond.h
new/Molsketch-0.7.3/libmolsketch/bond.h
--- old/Molsketch-0.7.2/libmolsketch/bond.h 2021-04-02 18:01:10.000000000
+0200
+++ new/Molsketch-0.7.3/libmolsketch/bond.h 2022-10-06 21:21:47.000000000
+0200
@@ -45,7 +45,7 @@
public:
enum { Type = graphicsItem::BondType };
- int type() const override {return Type; }
+ int type() const override { return Type; }
enum BondType
{
@@ -53,9 +53,11 @@
DativeDot = 1,
DativeDash = 2,
Single = 10,
- Wedge = 11,
- Hash = 12,
+ Wedge = 11,
+ Hash = 12,
WedgeOrHash = 13,
+ Thick = 14,
+ Striped = 15,
DoubleLegacy = 20,
CisOrTrans = 21,
DoubleAsymmetric = 22,
@@ -136,7 +138,11 @@
private:
QPainterPath drawHashBond() const;
QPainterPath drawWedgeBond() const;
+ QPainterPath drawWavyBond() const;
+ QPainterPath drawThickBond() const;
+ QPainterPath drawStripedBond() const;
QPainterPath getWedgeBondShape() const;
+ QPainterPath getThickBondShape() const;
void determineDoubleBondOrientation();
QPainterPath bondPath() const;
QPointF determineBondDrawingStart(Atom* start, Atom* end) const;
@@ -150,10 +156,13 @@
QLineF mapOuterLineToAtom(const Atom *atom, const QLineF &line, bool
reverse) const;
qreal getExtentForStereoBond(const Atom *atom, const QPair<QLineF, QLineF>
&outerLines, bool reverse) const;
QPair<QLineF, QLineF> getOuterLimitsOfStereoBond() const;
+ QPair<QLineF, QLineF> getOuterLimitsOfThickBond() const;
qreal bondShapeGap() const;
void paintBrokenBondIndicators(QPainter *painter, const QPointF &begin,
const QPointF &end, const QPointF &vb, const QPointF &normalVector);
QPainterPath getBrokenBondIndicatorsPath(const QPointF &begin, const
QPointF &end, const QPointF &normalVector) const;
QPainterPath clipBrokenBondIndicator(const QPointF &point, const QPointF
&otherAtom, const QPointF &normalVector) const;
+ QPainterPath getBondShapeFromOuterLines(const QPair<QLineF, QLineF>
&outerLines) const;
+ QPainterPath drawBondComprisedOfStripes(const QPair<QLineF, QLineF>
&outerLines) const;
};
} // namespace
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/libmolsketch/molecule.cpp
new/Molsketch-0.7.3/libmolsketch/molecule.cpp
--- old/Molsketch-0.7.2/libmolsketch/molecule.cpp 2021-04-02
18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/libmolsketch/molecule.cpp 2022-10-06
21:21:47.000000000 +0200
@@ -655,12 +655,12 @@
m_electronSystems.clear();
foreach (Bond *bond, bonds()) {
- int piOrder = bond->bondOrder() - 1;
+ unsigned int piOrder = qMax(bond->bondOrder() - 1, 0);
while (piOrder--) m_electronSystems << new PiElectrons(bond->atoms(), 2);
}
foreach (Atom *atom, atoms()) {
- int unboundElectronPairs = atom->numNonBondingElectrons() / 2;
+ unsigned int unboundElectronPairs = qMax(atom->numNonBondingElectrons() /
2, 0);
while (unboundElectronPairs--) m_electronSystems << new
PiElectrons({atom}, 2);
if (atom->numNonBondingElectrons() % 2) m_electronSystems << new
PiElectrons({atom}, 1);
}
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/libmolsketch/molscene.cpp
new/Molsketch-0.7.3/libmolsketch/molscene.cpp
--- old/Molsketch-0.7.2/libmolsketch/molscene.cpp 2021-04-02
18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/libmolsketch/molscene.cpp 2022-10-06
21:21:47.000000000 +0200
@@ -130,7 +130,7 @@
delete stack;
}
- bool gridOn()const { return grid->scene(); }
+ bool gridOn() const { return grid->scene(); }
void moveDragItem(QGraphicsSceneDragDropEvent* event) {
if (!dragItem) return;
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/libmolsketch/tools/images/dashed.svg
new/Molsketch-0.7.3/libmolsketch/tools/images/dashed.svg
--- old/Molsketch-0.7.2/libmolsketch/tools/images/dashed.svg 1970-01-01
01:00:00.000000000 +0100
+++ new/Molsketch-0.7.3/libmolsketch/tools/images/dashed.svg 2022-10-06
21:21:47.000000000 +0200
@@ -0,0 +1,87 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<svg
+ xmlns:dc="http://purl.org/dc/elements/1.1/";
+ xmlns:cc="http://creativecommons.org/ns#";
+ xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#";
+ xmlns:svg="http://www.w3.org/2000/svg";
+ xmlns="http://www.w3.org/2000/svg";
+ xmlns:sodipodi="http://sodipodi.sourceforge.net/DTD/sodipodi-0.dtd";
+ xmlns:inkscape="http://www.inkscape.org/namespaces/inkscape";
+ width="64px"
+ height="64px"
+ id="svg2383"
+ sodipodi:version="0.32"
+ inkscape:version="1.0.2 (e86c870879, 2021-01-15)"
+ sodipodi:docname="dotted.svg"
+ inkscape:output_extension="org.inkscape.output.svg.inkscape"
+
inkscape:export-filename="/home/timvdm/molsketch-helium-git/icons/single.png"
+ inkscape:export-xdpi="90"
+ inkscape:export-ydpi="90"
+ version="1.1">
+ <defs
+ id="defs2385">
+ <inkscape:perspective
+ sodipodi:type="inkscape:persp3d"
+ inkscape:vp_x="0 : 32 : 1"
+ inkscape:vp_y="0 : 1000 : 0"
+ inkscape:vp_z="64 : 32 : 1"
+ inkscape:persp3d-origin="32 : 21.333333 : 1"
+ id="perspective2391" />
+ </defs>
+ <sodipodi:namedview
+ id="base"
+ pagecolor="#ffffff"
+ bordercolor="#666666"
+ borderopacity="1.0"
+ inkscape:pageopacity="0.0"
+ inkscape:pageshadow="2"
+ inkscape:zoom="5.5"
+ inkscape:cx="6.8486226"
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+ inkscape:current-layer="layer1"
+ showgrid="true"
+ inkscape:document-units="px"
+ inkscape:grid-bbox="true"
+ showguides="true"
+ inkscape:guide-bbox="true"
+ inkscape:window-width="1366"
+ inkscape:window-height="716"
+ inkscape:window-x="0"
+ inkscape:window-y="0"
+ inkscape:document-rotation="0"
+ inkscape:window-maximized="1">
+ <sodipodi:guide
+ orientation="1,0"
+ position="32.012652,81.510127"
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+ <sodipodi:guide
+ orientation="1,0"
+ position="69.810724,14.52783"
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+ <sodipodi:guide
+ orientation="0,1"
+ position="3.6363636,32.181818"
+ id="guide2397" />
+ </sodipodi:namedview>
+ <metadata
+ id="metadata2388">
+ <rdf:RDF>
+ <cc:Work
+ rdf:about="">
+ <dc:format>image/svg+xml</dc:format>
+ <dc:type
+ rdf:resource="http://purl.org/dc/dcmitype/StillImage"; />
+ <dc:title></dc:title>
+ </cc:Work>
+ </rdf:RDF>
+ </metadata>
+ <g
+ id="layer1"
+ inkscape:label="Layer 1"
+ inkscape:groupmode="layer">
+ <path
+
style="fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:miter;stroke-miterlimit:4;stroke-dasharray:6,12;stroke-opacity:1;stroke-dashoffset:0"
+ d="M 10,54 L 54,10"
+ id="path2399" />
+ </g>
+</svg>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/libmolsketch/tools/images/dotted.svg
new/Molsketch-0.7.3/libmolsketch/tools/images/dotted.svg
--- old/Molsketch-0.7.2/libmolsketch/tools/images/dotted.svg 1970-01-01
01:00:00.000000000 +0100
+++ new/Molsketch-0.7.3/libmolsketch/tools/images/dotted.svg 2022-10-06
21:21:47.000000000 +0200
@@ -0,0 +1,87 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<svg
+ xmlns:dc="http://purl.org/dc/elements/1.1/";
+ xmlns:cc="http://creativecommons.org/ns#";
+ xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#";
+ xmlns:svg="http://www.w3.org/2000/svg";
+ xmlns="http://www.w3.org/2000/svg";
+ xmlns:sodipodi="http://sodipodi.sourceforge.net/DTD/sodipodi-0.dtd";
+ xmlns:inkscape="http://www.inkscape.org/namespaces/inkscape";
+ width="64px"
+ height="64px"
+ id="svg2383"
+ sodipodi:version="0.32"
+ inkscape:version="1.0.2 (e86c870879, 2021-01-15)"
+ sodipodi:docname="dotted.svg"
+ inkscape:output_extension="org.inkscape.output.svg.inkscape"
+
inkscape:export-filename="/home/timvdm/molsketch-helium-git/icons/single.png"
+ inkscape:export-xdpi="90"
+ inkscape:export-ydpi="90"
+ version="1.1">
+ <defs
+ id="defs2385">
+ <inkscape:perspective
+ sodipodi:type="inkscape:persp3d"
+ inkscape:vp_x="0 : 32 : 1"
+ inkscape:vp_y="0 : 1000 : 0"
+ inkscape:vp_z="64 : 32 : 1"
+ inkscape:persp3d-origin="32 : 21.333333 : 1"
+ id="perspective2391" />
+ </defs>
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+ <sodipodi:guide
+ orientation="1,0"
+ position="-61.636364,57.090909"
+ id="guide4152" />
+ <sodipodi:guide
+ orientation="1,0"
+ position="-51,54.818182"
+ id="guide4154" />
+ <sodipodi:guide
+ orientation="1,0"
+ position="-41.545455,43.636364"
+ id="guide4156" />
+ <sodipodi:guide
+ orientation="1,0"
+ position="-31.181818,39.454545"
+ id="guide4158" />
+ <sodipodi:guide
+ orientation="1,0"
+ position="-21.727273,30.454545"
+ id="guide4160" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-18.363636,44.727273"
+ id="guide4162" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-50.636364,40.545455"
+ id="guide4164" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-18.909091,46.818182"
+ id="guide4166" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-17.818182,48.818182"
+ id="guide4168" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-52.454545,51"
+ id="guide4170" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-19.909091,38.818182"
+ id="guide4172" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-18.545455,37"
+ id="guide4174" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-17.818182,35.181818"
+ id="guide4176" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-24.818182,33.727273"
+ id="guide4178" />
+ </sodipodi:namedview>
+ <metadata
+ id="metadata2388">
+ <rdf:RDF>
+ <cc:Work
+ rdf:about="">
+ <dc:format>image/svg+xml</dc:format>
+ <dc:type
+ rdf:resource="http://purl.org/dc/dcmitype/StillImage"; />
+ </cc:Work>
+ </rdf:RDF>
+ </metadata>
+ <g
+ id="layer1"
+ inkscape:label="Layer 1"
+ inkscape:groupmode="layer">
+ <path
+
style="fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:miter;stroke-miterlimit:4;stroke-dasharray:none;stroke-opacity:1"
+ d="M 21,56 L 8,43"
+ id="path4196" />
+ <path
+
style="fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:miter;stroke-miterlimit:4;stroke-dasharray:none;stroke-opacity:1"
+ d="M 28,49 L 15,36"
+ id="path4198" />
+ <path
+
style="fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:miter;stroke-miterlimit:4;stroke-dasharray:none;stroke-opacity:1"
+ d="M 35,42 L 22,29"
+ id="path4200" />
+ <path
+
style="fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:miter;stroke-miterlimit:4;stroke-dasharray:none;stroke-opacity:1"
+ d="M 42,35 L 29,22"
+ id="path4202" />
+ <path
+
style="fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:miter;stroke-miterlimit:4;stroke-dasharray:none;stroke-opacity:1"
+ d="M 49,28 L 36,15"
+ id="path4204" />
+ <path
+
style="fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:miter;stroke-miterlimit:4;stroke-dasharray:none;stroke-opacity:1"
+ d="M 56,21 L 43,8"
+ id="path4206" />
+ </g>
+</svg>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/libmolsketch/tools/images/thick.svg
new/Molsketch-0.7.3/libmolsketch/tools/images/thick.svg
--- old/Molsketch-0.7.2/libmolsketch/tools/images/thick.svg 1970-01-01
01:00:00.000000000 +0100
+++ new/Molsketch-0.7.3/libmolsketch/tools/images/thick.svg 2022-10-06
21:21:47.000000000 +0200
@@ -0,0 +1,99 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<svg
+ xmlns:dc="http://purl.org/dc/elements/1.1/";
+ xmlns:cc="http://creativecommons.org/ns#";
+ xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#";
+ xmlns:svg="http://www.w3.org/2000/svg";
+ xmlns="http://www.w3.org/2000/svg";
+ xmlns:sodipodi="http://sodipodi.sourceforge.net/DTD/sodipodi-0.dtd";
+ xmlns:inkscape="http://www.inkscape.org/namespaces/inkscape";
+ width="64px"
+ height="64px"
+ id="svg2383"
+ sodipodi:version="0.32"
+ inkscape:version="1.0.2 (e86c870879, 2021-01-15)"
+ sodipodi:docname="wedge.svg"
+ inkscape:output_extension="org.inkscape.output.svg.inkscape"
+ version="1.1">
+ <defs
+ id="defs2385">
+ <inkscape:perspective
+ sodipodi:type="inkscape:persp3d"
+ inkscape:vp_x="0 : 32 : 1"
+ inkscape:vp_y="0 : 1000 : 0"
+ inkscape:vp_z="64 : 32 : 1"
+ inkscape:persp3d-origin="32 : 21.333333 : 1"
+ id="perspective2391" />
+ </defs>
+ <sodipodi:namedview
+ id="base"
+ pagecolor="#ffffff"
+ bordercolor="#666666"
+ borderopacity="1.0"
+ inkscape:pageopacity="0.0"
+ inkscape:pageshadow="2"
+ inkscape:zoom="5.5"
+ inkscape:cx="-1.4463952"
+ inkscape:cy="33.717868"
+ inkscape:current-layer="layer1"
+ showgrid="true"
+ inkscape:document-units="px"
+ inkscape:grid-bbox="true"
+ showguides="true"
+ inkscape:guide-bbox="true"
+ inkscape:window-width="1366"
+ inkscape:window-height="716"
+ inkscape:window-x="0"
+ inkscape:window-y="0"
+ inkscape:document-rotation="0"
+ inkscape:window-maximized="1">
+ <sodipodi:guide
+ orientation="1,0"
+ position="32.012652,81.510127"
+ id="guide2393" />
+ <sodipodi:guide
+ orientation="1,0"
+ position="69.810724,14.52783"
+ id="guide2395" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="3.6363636,32.181818"
+ id="guide2397" />
+ <sodipodi:guide
+ orientation="1,0"
+ position="-71.818182,41.454545"
+ id="guide3609" />
+ <sodipodi:guide
+ orientation="1,0"
+ position="-12,37.454545"
+ id="guide3611" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-32,52.909091"
+ id="guide3613" />
+ <sodipodi:guide
+ orientation="0,1"
+ position="-49.454545,42.727273"
+ id="guide3615" />
+ </sodipodi:namedview>
+ <metadata
+ id="metadata2388">
+ <rdf:RDF>
+ <cc:Work
+ rdf:about="">
+ <dc:format>image/svg+xml</dc:format>
+ <dc:type
+ rdf:resource="http://purl.org/dc/dcmitype/StillImage"; />
+ </cc:Work>
+ </rdf:RDF>
+ </metadata>
+ <g
+ id="layer1"
+ inkscape:label="Layer 1"
+ inkscape:groupmode="layer">
+ <path
+
style="fill:#000000;fill-opacity:1;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:round;stroke-miterlimit:4;stroke-dasharray:none;stroke-opacity:1"
+ d="M 8,42 L 42,8 L 56,22 L 22,56 z"
+ id="path4128" />
+ </g>
+</svg>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/libmolsketch/tools/images/wedge.svg
new/Molsketch-0.7.3/libmolsketch/tools/images/wedge.svg
--- old/Molsketch-0.7.2/libmolsketch/tools/images/wedge.svg 2021-04-02
18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/libmolsketch/tools/images/wedge.svg 2022-10-06
21:21:47.000000000 +0200
@@ -1,5 +1,4 @@
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
-<!-- Created with Inkscape (http://www.inkscape.org/) -->
<svg
xmlns:dc="http://purl.org/dc/elements/1.1/";
xmlns:cc="http://creativecommons.org/ns#";
@@ -12,9 +11,10 @@
height="64px"
id="svg2383"
sodipodi:version="0.32"
- inkscape:version="0.46"
+ inkscape:version="1.0.2 (e86c870879, 2021-01-15)"
sodipodi:docname="wedge.svg"
- inkscape:output_extension="org.inkscape.output.svg.inkscape">
+ inkscape:output_extension="org.inkscape.output.svg.inkscape"
+ version="1.1">
<defs
id="defs2385">
<inkscape:perspective
@@ -41,10 +41,12 @@
inkscape:grid-bbox="true"
showguides="true"
inkscape:guide-bbox="true"
- inkscape:window-width="1920"
- inkscape:window-height="1055"
- inkscape:window-x="1920"
- inkscape:window-y="0">
+ inkscape:window-width="1366"
+ inkscape:window-height="716"
+ inkscape:window-x="0"
+ inkscape:window-y="0"
+ inkscape:document-rotation="0"
+ inkscape:window-maximized="1">
<sodipodi:guide
orientation="1,0"
position="32.012652,81.510127"
@@ -90,20 +92,8 @@
inkscape:label="Layer 1"
inkscape:groupmode="layer">
<path
-
style="fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1"
- d="M -44.09775,-6.3249836 L 15.813479,-6.3249836"
- id="path2401" />
- <path
-
style="fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:miter;stroke-miterlimit:4;stroke-dasharray:none;stroke-opacity:1"
- d="M -71.484095,1.3104616 L -11.572865,1.3104616"
- id="path3177" />
- <path
-
style="fill:#000000;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:round;stroke-opacity:1;fill-opacity:1;stroke-miterlimit:4;stroke-dasharray:none"
- d="M -71.636364,21.272727 L -11.818182,11.272727 L -11.818182,31.818182
L -71.636364,21.272727 z"
- id="path3617" />
- <path
style="fill:#000000;fill-opacity:1;fill-rule:evenodd;stroke:#000000;stroke-width:5;stroke-linecap:round;stroke-linejoin:round;stroke-miterlimit:4;stroke-dasharray:none;stroke-opacity:1"
- d="M 7.385504,56.774254 L 42.612278,7.4053453 L 57.140108,21.933175 L
7.385504,56.774254 z"
+ d="M 8,56 L 42,8 L 56,22 L 8,56 z"
id="path4128" />
</g>
</svg>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/libmolsketch/tools/toolicons.qrc
new/Molsketch-0.7.3/libmolsketch/tools/toolicons.qrc
--- old/Molsketch-0.7.2/libmolsketch/tools/toolicons.qrc 2021-04-02
18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/libmolsketch/tools/toolicons.qrc 2022-10-06
21:21:47.000000000 +0200
@@ -72,5 +72,9 @@
<file>images/layerup.svg</file>
<file>images/layerdown.svg</file>
<file>images/layerset.svg</file>
+ <file>images/dotted.svg</file>
+ <file>images/dashed.svg</file>
+ <file>images/striped.svg</file>
+ <file>images/thick.svg</file>
</qresource>
</RCC>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore'
old/Molsketch-0.7.2/molsketch/net.sourceforge.molsketch.appdata.xml
new/Molsketch-0.7.3/molsketch/net.sourceforge.molsketch.appdata.xml
--- old/Molsketch-0.7.2/molsketch/net.sourceforge.molsketch.appdata.xml
2021-04-02 18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/molsketch/net.sourceforge.molsketch.appdata.xml
2022-10-06 21:21:47.000000000 +0200
@@ -3,7 +3,7 @@
<component type="desktop-application">
<id>net.sourceforge.molsketch</id>
<metadata_license>CC0-1.0</metadata_license>
- <project_license>GPL-2.0</project_license>
+ <project_license>GPL-2.0-only</project_license>
<name>Molsketch</name>
<summary>2D Molecular Structures Editor</summary>
@@ -53,5 +53,9 @@
<provides>
<binary>molsketch</binary>
</provides>
-
+ <content_rating type="oars-1.1"/>
+ <releases>
+ <release version="0.7.3" date="2022-10-05">
+ </release>
+ </releases>
</component>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/obabeliface/findOpenBabel.pri
new/Molsketch-0.7.3/obabeliface/findOpenBabel.pri
--- old/Molsketch-0.7.2/obabeliface/findOpenBabel.pri 2021-04-02
18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/obabeliface/findOpenBabel.pri 2022-10-06
21:21:47.000000000 +0200
@@ -36,7 +36,7 @@
isEmpty(OBINCLUDEPATH) : error("Could not find OpenBabel includes (try
setting 'OB_INCLUDE_DIRS=<DIR>' or 'MSK_OBABELIFACE=false')")
isEmpty(OBLIBS) : error("Could not find OpenBabel libs (try setting
'OB_LIBRARY_DIRS=<DIR>' or 'MSK_OBABELIFACE=false')")
message("Found OpenBabel. Includes: $$OBINCLUDEPATH Libs: $$OBLIBS")
- LIBS += -L$${OBLIBS} -llibopenbabel
+ LIBS += -L$${OBLIBS} -lopenbabel
INCLUDEPATH += $$OBINCLUDEPATH
export(LIBS)
export(INCLUDEPATH)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/obabeliface/obabeliface.cpp
new/Molsketch-0.7.3/obabeliface/obabeliface.cpp
--- old/Molsketch-0.7.2/obabeliface/obabeliface.cpp 2021-04-02
18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/obabeliface/obabeliface.cpp 2022-10-06
21:21:47.000000000 +0200
@@ -96,11 +96,11 @@
foreach (Atom* atom, originalMolecule->atoms()) {
OpenBabel::OBAtom* obatom = obmol.NewAtom();
obatom->SetVector(atom->scenePos().x()/40,atom->scenePos().y()/40,0);
- std::string element = atom->element().toStdString();
obatom->SetAtomicNum(Molsketch::symbol2number(atom->element()));
hash.insert(atom,obatom);
}
foreach (Bond* bond, originalMolecule->bonds()) {
+ if (bond->bondOrder() < 1) continue;
Atom* a1 = bond->beginAtom();
Atom* a2 = bond->endAtom();
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/version new/Molsketch-0.7.3/version
--- old/Molsketch-0.7.2/version 2021-04-02 18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/version 2022-10-06 21:21:47.000000000 +0200
@@ -1 +1 @@
-0.7.2
+0.7.3
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/Molsketch-0.7.2/versionnick
new/Molsketch-0.7.3/versionnick
--- old/Molsketch-0.7.2/versionnick 2021-04-02 18:01:10.000000000 +0200
+++ new/Molsketch-0.7.3/versionnick 2022-10-06 21:21:47.000000000 +0200
@@ -1 +1 @@
-Oxygen-17
+Oxygen-18
