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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