diff -Nurd xdrawchem-1.10.2.1.orig/README-docs.txt xdrawchem-1.10.2.1/README-docs.txt
--- xdrawchem-1.10.2.1.orig/README-docs.txt 1969-12-31 19:00:00.000000000 -0500
+++ xdrawchem-1.10.2.1/README-docs.txt 2021-03-06 17:05:14.000000000 -0500
@@ -0,0 +1,3 @@
+Documentation is available in the About and Help menus. You can also find
+copies of those files in the Contents/Resource/doc directory inside the
+%n.app bundle.
diff -Nurd xdrawchem-1.10.2.1.orig/xdrawchem/ioiface.cpp xdrawchem-1.10.2.1/xdrawchem/ioiface.cpp
--- xdrawchem-1.10.2.1.orig/xdrawchem/ioiface.cpp 2017-01-09 07:25:32.000000000 -0500
+++ xdrawchem-1.10.2.1/xdrawchem/ioiface.cpp 2021-03-07 22:57:01.000000000 -0500
@@ -193,7 +193,7 @@
int bondorder = bond->GetBondOrder();
//set elements
- if ( !atom1->IsCarbon() ) {
+ if (atom1->GetAtomicNum() != 6) {
QString str( "" );
str += IOIface::symbol[atom1->GetAtomicNum() - 1];
str += "";
@@ -201,7 +201,7 @@
}
- if ( !atom2->IsCarbon() ) {
+ if (atom2->GetAtomicNum() != 6) {
QString str( "" );
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];
diff -Nurd xdrawchem-1.10.2.1.orig/xdrawchem/ioiface.h xdrawchem-1.10.2.1/xdrawchem/ioiface.h
--- xdrawchem-1.10.2.1.orig/xdrawchem/ioiface.h 2017-01-09 07:25:32.000000000 -0500
+++ xdrawchem-1.10.2.1/xdrawchem/ioiface.h 2021-03-07 22:57:02.000000000 -0500
@@ -20,6 +20,8 @@
#include "chemdata.h"
+#include
+#include
#include
using namespace OpenBabel;
diff -Nurd xdrawchem-1.10.2.1.orig/xdrawchem/molecule.h xdrawchem-1.10.2.1/xdrawchem/molecule.h
--- xdrawchem-1.10.2.1.orig/xdrawchem/molecule.h 2017-01-09 07:25:32.000000000 -0500
+++ xdrawchem-1.10.2.1/xdrawchem/molecule.h 2021-03-07 23:05:16.000000000 -0500
@@ -3,6 +3,10 @@
#ifndef MOLECULE_H
#define MOLECULE_H
+#include
+#include
+#include
+#include
#include
#include
diff -Nurd xdrawchem-1.10.2.1.orig/xdrawchem/molecule_obmol.cpp xdrawchem-1.10.2.1/xdrawchem/molecule_obmol.cpp
--- xdrawchem-1.10.2.1.orig/xdrawchem/molecule_obmol.cpp 2017-01-09 07:25:32.000000000 -0500
+++ xdrawchem-1.10.2.1/xdrawchem/molecule_obmol.cpp 2021-03-07 23:18:40.000000000 -0500
@@ -58,7 +58,7 @@
Point point;
Text *text;
- std::vector < OBEdgeBase * >::iterator bonditr;
+ std::vector::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( "" );
str += symbol[atom1->GetAtomicNum() - 1];
@@ -142,7 +142,7 @@
}
- if ( !atom2->IsCarbon() ) {
+ if (atom2->GetAtomicNum() != 6) {
QString str( "" );
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];
diff -Nurd xdrawchem-1.10.2.1.orig/xdrawchem/molecule_smiles.cpp xdrawchem-1.10.2.1/xdrawchem/molecule_smiles.cpp
--- xdrawchem-1.10.2.1.orig/xdrawchem/molecule_smiles.cpp 2017-01-09 07:25:32.000000000 -0500
+++ xdrawchem-1.10.2.1/xdrawchem/molecule_smiles.cpp 2021-03-07 23:22:55.000000000 -0500
@@ -254,7 +254,6 @@
DPoint *thisDPoint;
- OpenBabel::OBElementTable etable;
std::vector < OpenBabel::OBNodeBase * >::iterator ait;
@@ -265,9 +264,9 @@
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 +291,7 @@
OpenBabel::OBBond * thisBond;
- std::vector < OpenBabel::OBEdgeBase * >::iterator bit;
+ std::vector::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 -Nurd xdrawchem-1.10.2.1.orig/xdrawchem.pro xdrawchem-1.10.2.1/xdrawchem.pro
--- xdrawchem-1.10.2.1.orig/xdrawchem.pro 2017-01-09 07:25:32.000000000 -0500
+++ xdrawchem-1.10.2.1/xdrawchem.pro 2021-03-06 15:36:01.000000000 -0500
@@ -2,27 +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
-LIBS += -lopenbabel
-}
-exists(/usr/local/include/openbabel-2.0/openbabel/mol.h) {
-INCLUDEPATH += /usr/local/include/openbabel-2.0
-LIBS += -lopenbabel
-}
-exists(/Developer/openbabel-2.4.1/include/openbabel/mol.h) {
-INCLUDEPATH += /Developer/openbabel-2.4.1/include
-LIBS += -L/Developer/openbabel-2.4.1/lib/Debug -lopenbabel
-}
-# exit if openbabel wasn't found
-contains( LIBS, -lopenbabel ) {
-} else {
-error(OpenBabel was not found. Edit xdrawchem.pro and add valid include and lib values)
-# if you get this error, comment the above with #, uncomment the variables below, and set
-# the paths to match your OpenBabel install
-#INCLUDEPATH += /usr/local/include/openbabel-2.0
-#LIBS += -lopenbabel
-}
+CONFIG += link_pkgconfig
+PKGCONFIG += openbabel-3
# set PREFIX if not set (it is set when building RPM)
isEmpty(PREFIX) {
PREFIX = /usr/local