Your message dated Mon, 3 Feb 2020 17:31:54 +0100
with message-id <20200203163154.ga28...@georges.khaznadar.fr>
and subject line Update to openbabel3 done
has caused the Debian Bug report #948774,
regarding xdrawchem: build with Open Babel 3
to be marked as done.
This means that you claim that the problem has been dealt with.
If this is not the case it is now your responsibility to reopen the
Bug report if necessary, and/or fix the problem forthwith.
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--
948774: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=948774
Debian Bug Tracking System
Contact ow...@bugs.debian.org with problems
--- Begin Message ---
Source: xdrawchem
Tags: patch
Control: block 948477 by -1
Hello,
I have prepared an NMU containing a patch to make xdrawchem build with
Open Babel 3.
Best,
Andrius
diff -Nru xdrawchem-1.10.2.1/debian/changelog
xdrawchem-1.10.2.1/debian/changelog
--- xdrawchem-1.10.2.1/debian/changelog 2019-01-01 10:30:37.000000000 -0500
+++ xdrawchem-1.10.2.1/debian/changelog 2020-01-13 02:05:28.000000000 -0500
@@ -1,3 +1,10 @@
+xdrawchem (1:1.10.2.1-2.1) unstable; urgency=medium
+
+ * Non-maintainer upload.
+ * Porting to Open Babel 3.
+
+ -- Andrius Merkys <mer...@debian.org> Mon, 13 Jan 2020 02:05:28 -0500
+
xdrawchem (1:1.10.2.1-2) unstable; urgency=medium
* updated Standards-Version and dh level
diff -Nru xdrawchem-1.10.2.1/debian/patches/openbabel3.patch
xdrawchem-1.10.2.1/debian/patches/openbabel3.patch
--- xdrawchem-1.10.2.1/debian/patches/openbabel3.patch 1969-12-31
19:00:00.000000000 -0500
+++ xdrawchem-1.10.2.1/debian/patches/openbabel3.patch 2020-01-08
04:38:17.000000000 -0500
@@ -0,0 +1,155 @@
+--- a/xdrawchem.pro
++++ b/xdrawchem.pro
+@@ -2,8 +2,8 @@
+ TARGET = xdrawchem
+
+ # edit to match your OB install
+-exists(/usr/include/openbabel-2.0/openbabel/mol.h) {
+-INCLUDEPATH += /usr/include/openbabel-2.0
++exists(/usr/include/openbabel3/openbabel/mol.h) {
++INCLUDEPATH += /usr/include/openbabel3
+ LIBS += -lopenbabel
+ }
+ exists(/usr/local/include/openbabel-2.0/openbabel/mol.h) {
+--- a/xdrawchem/ioiface.h
++++ b/xdrawchem/ioiface.h
+@@ -20,6 +20,9 @@
+
+ #include "chemdata.h"
+
++#include <openbabel/atom.h>
++#include <openbabel/bond.h>
++#include <openbabel/math/vector3.h>
+ #include <openbabel/mol.h>
+
+ using namespace OpenBabel;
+--- a/xdrawchem/ioiface.cpp
++++ b/xdrawchem/ioiface.cpp
+@@ -193,7 +193,7 @@
+ int bondorder = bond->GetBondOrder();
+
+ //set elements
+- if ( !atom1->IsCarbon() ) {
++ if ( atom1->GetAtomicNum() != 6 ) {
+ QString str( "<element>" );
+ str += IOIface::symbol[atom1->GetAtomicNum() - 1];
+ str += "</element>";
+@@ -201,7 +201,7 @@
+
+ }
+
+- if ( !atom2->IsCarbon() ) {
++ if ( atom2->GetAtomicNum() != 6 ) {
+ QString str( "<element>" );
+
+ str += IOIface::symbol[atom2->GetAtomicNum() - 1];
+@@ -216,7 +216,7 @@
+
+ //label atoms if not Carbon
+
+- if ( !atom1->IsCarbon() ) {
++ if ( atom1->GetAtomicNum() != 6 ) {
+
+ text = new Text( chemdata->getRender2D() );
+ QString str = IOIface::symbol[atom1->GetAtomicNum() - 1];
+@@ -229,7 +229,7 @@
+ //qDebug() << "ioiface(1) text:" << str;
+ }
+
+- if ( !atom2->IsCarbon() ) {
++ if ( atom2->GetAtomicNum() != 6 ) {
+
+ text = new Text( chemdata->getRender2D() );
+ QString str = IOIface::symbol[atom2->GetAtomicNum() - 1];
+--- a/xdrawchem/molecule.h
++++ b/xdrawchem/molecule.h
+@@ -3,6 +3,10 @@
+ #ifndef MOLECULE_H
+ #define MOLECULE_H
+
++#include <openbabel/atom.h>
++#include <openbabel/bond.h>
++#include <openbabel/elements.h>
++#include <openbabel/math/vector3.h>
+ #include <openbabel/mol.h>
+ #include <openbabel/obconversion.h>
+
+--- a/xdrawchem/molecule_obmol.cpp
++++ b/xdrawchem/molecule_obmol.cpp
+@@ -58,7 +58,7 @@
+ Point point;
+ Text *text;
+
+- std::vector < OBEdgeBase * >::iterator bonditr;
++ std::vector < OBBond * >::iterator bonditr;
+ std::map < Point, DPoint *, pt_cmp > points;
+ std::map < Point, DPoint *, pt_cmp >::iterator itr;
+
+@@ -133,7 +133,7 @@
+ int bondorder = bond->GetBondOrder();
+
+ //set elements
+- if ( !atom1->IsCarbon() ) {
++ if ( atom1->GetAtomicNum() != 6 ) {
+ QString str( "<element>" );
+
+ str += symbol[atom1->GetAtomicNum() - 1];
+@@ -142,7 +142,7 @@
+
+ }
+
+- if ( !atom2->IsCarbon() ) {
++ if ( atom2->GetAtomicNum() != 6 ) {
+ QString str( "<element>" );
+
+ str += symbol[atom2->GetAtomicNum() - 1];
+@@ -155,7 +155,7 @@
+
+ //label atoms if not Carbon
+
+- if ( !atom1->IsCarbon() ) {
++ if ( atom1->GetAtomicNum() != 6 ) {
+
+ text = new Text( r );
+ QString str = symbol[atom1->GetAtomicNum() - 1];
+@@ -167,7 +167,7 @@
+ addText( text );
+ }
+
+- if ( !atom2->IsCarbon() ) {
++ if ( atom2->GetAtomicNum() != 6 ) {
+
+ text = new Text( r );
+ QString str = symbol[atom2->GetAtomicNum() - 1];
+--- a/xdrawchem/molecule_smiles.cpp
++++ b/xdrawchem/molecule_smiles.cpp
+@@ -254,8 +254,6 @@
+
+ DPoint *thisDPoint;
+
+- OpenBabel::OBElementTable etable;
+-
+ std::vector < OpenBabel::OBNodeBase * >::iterator ait;
+
+ std::map < OpenBabel::OBAtom *, DPoint * >hashit;
+@@ -265,9 +263,9 @@
+
+ qInfo() << "Adding OBAtom: " << i++ << " of element#: " <<
+ thisAtom->GetAtomicNum() << " type: " <<
+- etable.GetSymbol(thisAtom->GetAtomicNum()) ;
++ OBElements::GetSymbol(thisAtom->GetAtomicNum()) ;
+ thisDPoint = new DPoint;
+- tmp_element = etable.GetSymbol( thisAtom->GetAtomicNum() );
++ tmp_element = OBElements::GetSymbol( thisAtom->GetAtomicNum() );
+
+ tmp_element_mask = tmp_element;
+ tmp_element_mask.fill( ' ' ); // fix the mask characters
+@@ -292,7 +290,7 @@
+
+ OpenBabel::OBBond * thisBond;
+
+- std::vector < OpenBabel::OBEdgeBase * >::iterator bit;
++ std::vector < OpenBabel::OBBond * >::iterator bit;
+ for ( thisBond = myMol.BeginBond( bit ); thisBond; thisBond =
myMol.NextBond( bit ) ) {
+ addBond( hashit[thisBond->GetBeginAtom()],
hashit[thisBond->GetEndAtom()], 1, thisBond->GetBondOrder(), QColor( 0, 0, 0 ),
true );
+ }
diff -Nru xdrawchem-1.10.2.1/debian/patches/series
xdrawchem-1.10.2.1/debian/patches/series
--- xdrawchem-1.10.2.1/debian/patches/series 1969-12-31 19:00:00.000000000
-0500
+++ xdrawchem-1.10.2.1/debian/patches/series 2020-01-08 01:26:58.000000000
-0500
@@ -0,0 +1 @@
+openbabel3.patch
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--- End Message ---
--- Begin Message ---
... but forgot to mention it in debian/changelog.
--
Georges KHAZNADAR et Jocelyne FOURNIER
22 rue des mouettes, 59240 Dunkerque France.
Téléphone +33 (0)3 28 29 17 70
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