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-rw-r--r--gnu/local.mk3
-rw-r--r--gnu/packages/chemistry.scm85
-rw-r--r--gnu/packages/patches/avogadro-boost148.patch69
-rw-r--r--gnu/packages/patches/avogadro-eigen3-update.patch603
-rw-r--r--gnu/packages/patches/avogadro-python-eigen-lib.patch161
5 files changed, 0 insertions, 921 deletions
diff --git a/gnu/local.mk b/gnu/local.mk
index ee57d6fe51..4ca5d60937 100644
--- a/gnu/local.mk
+++ b/gnu/local.mk
@@ -823,9 +823,6 @@ dist_patch_DATA = \
%D%/packages/patches/audiofile-function-signature.patch \
%D%/packages/patches/automake-skip-amhello-tests.patch \
%D%/packages/patches/avahi-localstatedir.patch \
- %D%/packages/patches/avogadro-boost148.patch \
- %D%/packages/patches/avogadro-eigen3-update.patch \
- %D%/packages/patches/avogadro-python-eigen-lib.patch \
%D%/packages/patches/avidemux-install-to-lib.patch \
%D%/packages/patches/awesome-reproducible-png.patch \
%D%/packages/patches/aws-c-event-stream-cmake-prefix.patch \
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index 5351ea596b..e7b061515b 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -52,91 +52,6 @@
#:use-module (guix build-system gnu)
#:use-module (guix build-system python))
-(define-public avogadro
- (package
- (name "avogadro")
- (version "1.2.0")
- (source
- (origin
- (method git-fetch)
- (uri (git-reference
- (url "https://github.com/cryos/avogadro")
- (commit version)))
- (sha256
- (base32 "0258py3lkba85qhs5ynancinyym61vlp0zaq9yrfs3hhnhpzv9n2"))
- (file-name (git-file-name name version))
- (patches
- (search-patches "avogadro-eigen3-update.patch"
- "avogadro-python-eigen-lib.patch"
- "avogadro-boost148.patch"))))
- (build-system cmake-build-system)
- (arguments
- `(#:tests? #f
- #:configure-flags
- (list "-DENABLE_GLSL=ON"
- (string-append "-DPYTHON_LIBRARIES="
- (assoc-ref %build-inputs "python")
- "/lib")
- (string-append "-DPYTHON_INCLUDE_DIRS="
- (assoc-ref %build-inputs "python")
- "/include/python"
- ,(version-major+minor
- (package-version python))))
- #:phases
- (modify-phases %standard-phases
- (add-after 'unpack 'patch-python-lib-path
- (lambda* (#:key outputs #:allow-other-keys)
- ;; This is necessary to install the Python module in the correct
- ;; directory.
- (substitute* "libavogadro/src/python/CMakeLists.txt"
- (("^EXECUTE_PROCESS.*$") "")
- (("^.*from sys import stdout.*$") "")
- (("^.*OUTPUT_VARIABLE.*")
- (string-append "set(PYTHON_LIB_PATH \""
- (assoc-ref outputs "out")
- "/lib/python"
- ,(version-major+minor
- (package-version python))
- "/site-packages\")")))
- #t))
- (add-after 'install 'wrap-program
- (lambda* (#:key inputs outputs #:allow-other-keys)
- ;; Make sure 'avogadro' runs with the correct PYTHONPATH.
- (let* ((out (assoc-ref outputs "out")))
- (setenv "PYTHONPATH"
- (string-append
- (assoc-ref outputs "out")
- "/lib/python"
- ,(version-major+minor
- (package-version python))
- "/site-packages:"
- (getenv "PYTHONPATH")))
- (wrap-program (string-append out "/bin/avogadro")
- `("PYTHONPATH" ":" prefix (,(getenv "PYTHONPATH")))))
- #t)))))
- (native-inputs
- `(("doxygen" ,doxygen)
- ("pkg-config" ,pkg-config)))
- (inputs
- `(("boost" ,boost)
- ("eigen" ,eigen)
- ("glew" ,glew)
- ("openbabel" ,openbabel)
- ("python" ,python-2)
- ("python-numpy" ,python2-numpy)
- ("python-pyqt" ,python2-pyqt-4)
- ("python-sip" ,python2-sip)
- ("qt" ,qt-4)
- ("zlib" ,zlib)))
- (home-page "https://avogadro.cc")
- (synopsis "Advanced molecule editor")
- (description
- "Avogadro is an advanced molecule editor and visualizer designed for use
-in computational chemistry, molecular modeling, bioinformatics, materials
-science, and related areas. It offers flexible high quality rendering and a
-powerful plugin architecture.")
- (license license:gpl2+)))
-
(define-public avogadrolibs
(package
(name "avogadrolibs")
diff --git a/gnu/packages/patches/avogadro-boost148.patch b/gnu/packages/patches/avogadro-boost148.patch
deleted file mode 100644
index f244f14674..0000000000
--- a/gnu/packages/patches/avogadro-boost148.patch
+++ /dev/null
@@ -1,69 +0,0 @@
-Index: avogadro-1.2.0/libavogadro/src/pythonengine_p.h
-===================================================================
---- avogadro-1.2.0.orig/libavogadro/src/pythonengine_p.h
-+++ avogadro-1.2.0/libavogadro/src/pythonengine_p.h
-@@ -31,7 +31,9 @@
-
- #include <avogadro/global.h>
- #include <avogadro/engine.h>
-+#ifndef Q_MOC_RUN
- #include <boost/python.hpp>
-+#endif
-
- namespace Avogadro {
-
-Index: avogadro-1.2.0/libavogadro/src/pythonextension_p.h
-===================================================================
---- avogadro-1.2.0.orig/libavogadro/src/pythonextension_p.h
-+++ avogadro-1.2.0/libavogadro/src/pythonextension_p.h
-@@ -33,7 +33,9 @@
- #include <avogadro/extension.h>
- #include <avogadro/primitive.h>
- #include <avogadro/glwidget.h>
-+#ifndef Q_MOC_RUN
- #include <boost/python.hpp>
-+#endif
-
- #include <QWidget>
- #include <QList>
-Index: avogadro-1.2.0/libavogadro/src/pythontool_p.h
-===================================================================
---- avogadro-1.2.0.orig/libavogadro/src/pythontool_p.h
-+++ avogadro-1.2.0/libavogadro/src/pythontool_p.h
-@@ -31,7 +31,9 @@
-
- #include <avogadro/global.h>
- #include <avogadro/tool.h>
-+#ifndef Q_MOC_RUN
- #include <boost/python.hpp>
-+#endif
-
- #include <QObject>
- #include <QAction>
-Index: avogadro-1.2.0/libavogadro/src/pythoninterpreter.h
-===================================================================
---- avogadro-1.2.0.orig/libavogadro/src/pythoninterpreter.h
-+++ avogadro-1.2.0/libavogadro/src/pythoninterpreter.h
-@@ -26,7 +26,9 @@
- #define PYTHONINTERPRETER_H
-
- #include <avogadro/global.h>
-+#ifndef Q_MOC_RUN
- #include <boost/python.hpp>
-+#endif
- #include <avogadro/primitive.h>
- #include <QString>
-
-Index: avogadro-1.2.0/libavogadro/src/pythonscript.h
-===================================================================
---- avogadro-1.2.0.orig/libavogadro/src/pythonscript.h
-+++ avogadro-1.2.0/libavogadro/src/pythonscript.h
-@@ -27,6 +27,8 @@
- #define PYTHONSCRIPT_H
-
- #include <avogadro/global.h>
-+#ifndef Q_MOC_RUN
- #include <boost/python.hpp>
-+#endif
-
- #include "pythonerror.h"
diff --git a/gnu/packages/patches/avogadro-eigen3-update.patch b/gnu/packages/patches/avogadro-eigen3-update.patch
deleted file mode 100644
index a5f669292f..0000000000
--- a/gnu/packages/patches/avogadro-eigen3-update.patch
+++ /dev/null
@@ -1,603 +0,0 @@
-From 43af3c117b0b3220b15c2fe2895b94bbd83d3a60 Mon Sep 17 00:00:00 2001
-From: Claudio Fernandes <claudiosf.claudio@gmail.com>
-Date: Sun, 15 Jan 2017 21:23:39 -0200
-Subject: [PATCH] Adapt Avogadro to Eigen 3.3
-
----
- CMakeLists.txt | 9 +------
- avogadro/src/mainwindow.cpp | 5 ++--
- libavogadro/src/camera.cpp | 10 ++++----
- libavogadro/src/camera.h | 14 +++++------
- libavogadro/src/engines/wireengine.cpp | 4 ++--
- .../crystallography/crystallographyextension.cpp | 2 +-
- .../crystallography/ui/ceviewoptionswidget.cpp | 2 +-
- .../src/extensions/orca/orcaanalysedialog.cpp | 1 -
- .../src/extensions/orca/orcainputdialog.cpp | 1 -
- .../src/extensions/qtaim/qtaimmathutilities.cpp | 1 +
- .../qtaim/qtaimwavefunctionevaluator.cpp | 28 +++++++++++-----------
- .../extensions/surfaces/openqube/gamessukout.cpp | 1 +
- .../src/extensions/surfaces/openqube/slaterset.cpp | 6 +++--
- libavogadro/src/glpainter_p.cpp | 14 +++++------
- libavogadro/src/glwidget.cpp | 4 ++--
- libavogadro/src/molecule.cpp | 26 ++++++++++++++++++--
- libavogadro/src/navigate.cpp | 2 +-
- libavogadro/src/tools/bondcentrictool.cpp | 28 +++++++++++-----------
- libavogadro/src/tools/manipulatetool.cpp | 17 +++++++------
- libavogadro/src/tools/navigatetool.cpp | 3 ++-
- libavogadro/src/tools/skeletontree.cpp | 7 +++---
- libavogadro/src/tools/skeletontree.h | 2 +-
- 22 files changed, 102 insertions(+), 85 deletions(-)
-
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -231,14 +231,7 @@ if(NOT Linguist_FOUND)
- message(WARNING " Qt4 Linguist not found, please install it if you want Avogadro translations")
- endif()
-
--find_package(Eigen3) # find and setup Eigen3 if available
--if(NOT EIGEN3_FOUND)
-- message(STATUS "Cannot find Eigen3, trying Eigen2")
-- find_package(Eigen2 REQUIRED) # Some version is required
--else()
--# Use Stage10 Eigen3 support
-- set (EIGEN2_SUPPORT_STAGE10_FULL_EIGEN2_API TRUE)
--endif()
-+find_package(Eigen3 REQUIRED) # find and setup Eigen3 if available
-
- find_package(ZLIB REQUIRED)
- find_package(OpenBabel2 REQUIRED) # find and setup OpenBabel
---- a/avogadro/src/mainwindow.cpp
-+++ b/avogadro/src/mainwindow.cpp
-@@ -115,7 +115,6 @@
- #include <QDebug>
-
- #include <Eigen/Geometry>
--#include <Eigen/Array>
- #define USEQUAT
- // This is a "hidden" exported Qt function on the Mac for Qt-4.x.
- #ifdef Q_WS_MAC
-@@ -2775,7 +2774,7 @@ protected:
- linearGoal.row(1) = linearGoal.row(2).cross(linearGoal.row(0));
-
- // calculate the translation matrix
-- Transform3d goal(linearGoal);
-+ Projective3d goal(linearGoal);
-
- goal.pretranslate(- 3.0 * (d->glWidget->radius() + CAMERA_NEAR_DISTANCE) * Vector3d::UnitZ());
-
-@@ -2840,7 +2839,7 @@ protected:
- Matrix3d linearGoal = Matrix3d::Identity();
-
- // calculate the translation matrix
-- Transform3d goal(linearGoal);
-+ Projective3d goal(linearGoal);
-
- goal.pretranslate(- 3.0 * (d->glWidget->radius() + CAMERA_NEAR_DISTANCE) * Vector3d::UnitZ());
-
---- a/libavogadro/src/camera.cpp
-+++ b/libavogadro/src/camera.cpp
-@@ -47,7 +47,7 @@ namespace Avogadro
-
- CameraPrivate() {};
-
-- Eigen::Transform3d modelview, projection;
-+ Eigen::Projective3d modelview, projection;
- const GLWidget *parent;
- double angleOfViewY;
- double orthoScale;
-@@ -169,20 +169,20 @@ namespace Avogadro
-
- double Camera::distance(const Eigen::Vector3d & point) const
- {
-- return ( d->modelview * point ).norm();
-+ return ( d->modelview * point.homogeneous() ).head<3>().norm();
- }
-
-- void Camera::setModelview(const Eigen::Transform3d &matrix)
-+ void Camera::setModelview(const Eigen::Projective3d &matrix)
- {
- d->modelview = matrix;
- }
-
-- const Eigen::Transform3d & Camera::modelview() const
-+ const Eigen::Projective3d & Camera::modelview() const
- {
- return d->modelview;
- }
-
-- Eigen::Transform3d & Camera::modelview()
-+ Eigen::Projective3d & Camera::modelview()
- {
- return d->modelview;
- }
---- a/libavogadro/src/camera.h
-+++ b/libavogadro/src/camera.h
-@@ -101,16 +101,16 @@ namespace Avogadro {
- double angleOfViewY() const;
- /** Sets 4x4 "modelview" matrix representing the camera orientation and position.
- * @param matrix the matrix to copy from
-- * @sa Eigen::Transform3d & modelview(), applyModelview() */
-- void setModelview(const Eigen::Transform3d &matrix);
-+ * @sa Eigen::Projective3d & modelview(), applyModelview() */
-+ void setModelview(const Eigen::Projective3d &matrix);
- /** @return a constant reference to the 4x4 "modelview" matrix representing
- * the camera orientation and position
-- * @sa setModelview(), Eigen::Transform3d & modelview() */
-- const Eigen::Transform3d & modelview() const;
-+ * @sa setModelview(), Eigen::Projective3d & modelview() */
-+ const Eigen::Projective3d & modelview() const;
- /** @return a non-constant reference to the 4x4 "modelview" matrix representing
- * the camera orientation and position
-- * @sa setModelview(), const Eigen::Transform3d & modelview() const */
-- Eigen::Transform3d & modelview();
-+ * @sa setModelview(), const Eigen::Projective3d & modelview() const */
-+ Eigen::Projective3d & modelview();
- /** Calls gluPerspective() or glOrtho() with parameters automatically chosen
- * for rendering the GLWidget's molecule with this camera. Should be called
- * only in GL_PROJECTION matrix mode. Example code is given
-@@ -342,7 +342,7 @@ namespace Avogadro {
- * @return {x/w, y/w, z/w} vector
- */
- Eigen::Vector3d V4toV3DivW(const Eigen::Vector4d & v4) {
-- return v4.start<3>()/v4.w();
-+ return v4.head<3>()/v4.w();
- }
- };
-
---- a/libavogadro/src/engines/wireengine.cpp
-+++ b/libavogadro/src/engines/wireengine.cpp
-@@ -109,7 +109,7 @@ namespace Avogadro {
- const Camera *camera = pd->camera();
-
- // perform a rough form of frustum culling
-- Eigen::Vector3d transformedPos = pd->camera()->modelview() * v;
-+ Eigen::Vector3d transformedPos = (pd->camera()->modelview() * v.homogeneous()).head<3>();
- double dot = transformedPos.z() / transformedPos.norm();
- if(dot > -0.8)
- return true;
-@@ -167,7 +167,7 @@ namespace Avogadro {
- map = pd->colorMap(); // fall back to global color map
-
- // perform a rough form of frustum culling
-- Eigen::Vector3d transformedEnd1 = pd->camera()->modelview() * v1;
-+ Eigen::Vector3d transformedEnd1 = (pd->camera()->modelview() * v1.homogeneous()).head<3>();
- double dot = transformedEnd1.z() / transformedEnd1.norm();
- if(dot > -0.8)
- return true; // i.e., don't bother rendering
---- a/libavogadro/src/extensions/crystallography/crystallographyextension.cpp
-+++ b/libavogadro/src/extensions/crystallography/crystallographyextension.cpp
-@@ -1989,7 +1989,7 @@ namespace Avogadro
- // fix coordinates
- // Apply COB matrix:
- Eigen::Matrix3d invCob;
-- cob.computeInverse(&invCob);
-+ invCob = cob.inverse();
- for (QList<Eigen::Vector3d>::iterator
- it = fcoords.begin(),
- it_end = fcoords.end();
---- a/libavogadro/src/extensions/crystallography/ui/ceviewoptionswidget.cpp
-+++ b/libavogadro/src/extensions/crystallography/ui/ceviewoptionswidget.cpp
-@@ -139,7 +139,7 @@ namespace Avogadro
- {
- // View into a Miller plane
- Camera *camera = m_glWidget->camera();
-- Eigen::Transform3d modelView;
-+ Eigen::Projective3d modelView;
- modelView.setIdentity();
-
- // OK, so we want to rotate to look along the normal at the plane
---- a/libavogadro/src/extensions/orca/orcaanalysedialog.cpp
-+++ b/libavogadro/src/extensions/orca/orcaanalysedialog.cpp
-@@ -41,7 +41,6 @@
- #include <openbabel/mol.h>
-
- #include <Eigen/Geometry>
--#include <Eigen/LeastSquares>
-
- #include <vector>
-
---- a/libavogadro/src/extensions/orca/orcainputdialog.cpp
-+++ b/libavogadro/src/extensions/orca/orcainputdialog.cpp
-@@ -33,7 +33,6 @@
- #include <openbabel/mol.h>
-
- #include <Eigen/Geometry>
--#include <Eigen/LeastSquares>
-
- #include <vector>
-
---- a/libavogadro/src/extensions/qtaim/qtaimmathutilities.cpp
-+++ b/libavogadro/src/extensions/qtaim/qtaimmathutilities.cpp
-@@ -28,6 +28,7 @@
-
- #include <cmath>
- #include <Eigen/QR>
-+#include <Eigen/Eigenvalues>
-
- namespace Avogadro {
- namespace QTAIMMathUtilities {
---- a/libavogadro/src/extensions/qtaim/qtaimwavefunctionevaluator.cpp
-+++ b/libavogadro/src/extensions/qtaim/qtaimwavefunctionevaluator.cpp
-@@ -35,21 +35,21 @@ namespace Avogadro
- m_nprim=wfn.numberOfGaussianPrimitives();
- m_nnuc=wfn.numberOfNuclei();
-
-- m_nucxcoord=Map<Matrix<qreal,Dynamic,1> >(wfn.xNuclearCoordinates(),m_nnuc);
-- m_nucycoord=Map<Matrix<qreal,Dynamic,1> >(wfn.yNuclearCoordinates(),m_nnuc);
-- m_nuczcoord=Map<Matrix<qreal,Dynamic,1> >(wfn.zNuclearCoordinates(),m_nnuc);
-- m_nucz=Map<Matrix<qint64,Dynamic,1> >(wfn.nuclearCharges(),m_nnuc);
-- m_X0=Map<Matrix<qreal,Dynamic,1> >(wfn.xGaussianPrimitiveCenterCoordinates(),m_nprim,1);
-- m_Y0=Map<Matrix<qreal,Dynamic,1> >(wfn.yGaussianPrimitiveCenterCoordinates(),m_nprim,1);
-- m_Z0=Map<Matrix<qreal,Dynamic,1> >(wfn.zGaussianPrimitiveCenterCoordinates(),m_nprim,1);
-- m_xamom=Map<Matrix<qint64,Dynamic,1> >(wfn.xGaussianPrimitiveAngularMomenta(),m_nprim,1);
-- m_yamom=Map<Matrix<qint64,Dynamic,1> >(wfn.yGaussianPrimitiveAngularMomenta(),m_nprim,1);
-- m_zamom=Map<Matrix<qint64,Dynamic,1> >(wfn.zGaussianPrimitiveAngularMomenta(),m_nprim,1);
-- m_alpha=Map<Matrix<qreal,Dynamic,1> >(wfn.gaussianPrimitiveExponentCoefficients(),m_nprim,1);
-+ m_nucxcoord=Map<Matrix<qreal,Dynamic,1> >(const_cast<qreal*>(wfn.xNuclearCoordinates()),m_nnuc);
-+ m_nucycoord=Map<Matrix<qreal,Dynamic,1> >(const_cast<qreal*>(wfn.yNuclearCoordinates()),m_nnuc);
-+ m_nuczcoord=Map<Matrix<qreal,Dynamic,1> >(const_cast<qreal*>(wfn.zNuclearCoordinates()),m_nnuc);
-+ m_nucz=Map<Matrix<qint64,Dynamic,1> >(const_cast<qint64*>(wfn.nuclearCharges()),m_nnuc);
-+ m_X0=Map<Matrix<qreal,Dynamic,1> >(const_cast<qreal*>(wfn.xGaussianPrimitiveCenterCoordinates()),m_nprim,1);
-+ m_Y0=Map<Matrix<qreal,Dynamic,1> >(const_cast<qreal*>(wfn.yGaussianPrimitiveCenterCoordinates()),m_nprim,1);
-+ m_Z0=Map<Matrix<qreal,Dynamic,1> >(const_cast<qreal*>(wfn.zGaussianPrimitiveCenterCoordinates()),m_nprim,1);
-+ m_xamom=Map<Matrix<qint64,Dynamic,1> >(const_cast<qint64*>(wfn.xGaussianPrimitiveAngularMomenta()),m_nprim,1);
-+ m_yamom=Map<Matrix<qint64,Dynamic,1> >(const_cast<qint64*>(wfn.yGaussianPrimitiveAngularMomenta()),m_nprim,1);
-+ m_zamom=Map<Matrix<qint64,Dynamic,1> >(const_cast<qint64*>(wfn.zGaussianPrimitiveAngularMomenta()),m_nprim,1);
-+ m_alpha=Map<Matrix<qreal,Dynamic,1> >(const_cast<qreal*>(wfn.gaussianPrimitiveExponentCoefficients()),m_nprim,1);
- // TODO Implement screening for unoccupied molecular orbitals.
-- m_occno=Map<Matrix<qreal,Dynamic,1> >(wfn.molecularOrbitalOccupationNumbers(),m_nmo,1);
-- m_orbe=Map<Matrix<qreal,Dynamic,1> >(wfn.molecularOrbitalEigenvalues(),m_nmo,1);
-- m_coef=Map<Matrix<qreal,Dynamic,Dynamic,RowMajor> >(wfn.molecularOrbitalCoefficients(),m_nmo,m_nprim);
-+ m_occno=Map<Matrix<qreal,Dynamic,1> >(const_cast<qreal*>(wfn.molecularOrbitalOccupationNumbers()),m_nmo,1);
-+ m_orbe=Map<Matrix<qreal,Dynamic,1> >(const_cast<qreal*>(wfn.molecularOrbitalEigenvalues()),m_nmo,1);
-+ m_coef=Map<Matrix<qreal,Dynamic,Dynamic,RowMajor> >(const_cast<qreal*>(wfn.molecularOrbitalCoefficients()),m_nmo,m_nprim);
- m_totalEnergy=wfn.totalEnergy();
- m_virialRatio=wfn.virialRatio();
-
---- a/libavogadro/src/extensions/surfaces/openqube/gamessukout.cpp
-+++ b/libavogadro/src/extensions/surfaces/openqube/gamessukout.cpp
-@@ -19,6 +19,7 @@
- using Eigen::Vector3d;
- using std::vector;
-
-+#include <iostream>
- #include <fstream>
-
- namespace OpenQube
---- a/libavogadro/src/extensions/surfaces/openqube/slaterset.cpp
-+++ b/libavogadro/src/extensions/surfaces/openqube/slaterset.cpp
-@@ -25,9 +25,9 @@
-
- #include "cube.h"
-
--#include <Eigen/Array>
- #include <Eigen/LU>
- #include <Eigen/QR>
-+#include <Eigen/Eigenvalues>
-
- #include <cmath>
-
-@@ -250,7 +250,9 @@ bool SlaterSet::initialize()
-
- SelfAdjointEigenSolver<MatrixXd> s(m_overlap);
- MatrixXd p = s.eigenvectors();
-- MatrixXd m = p * s.eigenvalues().cwise().inverse().cwise().sqrt().asDiagonal() * p.inverse();
-+ // TODO check if this is correct
-+ MatrixXd m1 = (s.eigenvalues().array().inverse().sqrt());
-+ MatrixXd m = p.array()*(m1.diagonal().array())*p.inverse().array();
- m_normalized = m * m_eigenVectors;
-
- if (!(m_overlap*m*m).isIdentity())
---- a/libavogadro/src/glpainter_p.cpp
-+++ b/libavogadro/src/glpainter_p.cpp
-@@ -789,13 +789,13 @@ namespace Avogadro
- } else {
- points[theta-1] = Eigen::AngleAxisd(theta * (M_PI / 180.0) / 2, n) * u;
- }
-- points[theta-1] = d->widget->camera()->modelview() * (origin + points[theta-1]);
-+ points[theta-1] = (d->widget->camera()->modelview() * (origin + points[theta-1]).homogeneous()).head<3>();
- }
-
- // Get vectors representing the points' positions in terms of the model view.
-- Eigen::Vector3d _origin = d->widget->camera()->modelview() * origin;
-- Eigen::Vector3d _direction1 = d->widget->camera()->modelview() * (origin+u);
-- Eigen::Vector3d _direction2 = d->widget->camera()->modelview() * (origin+v);
-+ Eigen::Vector3d _origin = (d->widget->camera()->modelview() * origin.homogeneous()).head<3>();
-+ Eigen::Vector3d _direction1 = (d->widget->camera()->modelview() * (origin+u).homogeneous()).head<3>();
-+ Eigen::Vector3d _direction2 = (d->widget->camera()->modelview() * (origin+v).homogeneous()).head<3>();
-
- glPushAttrib(GL_ALL_ATTRIB_BITS);
- glPushMatrix();
-@@ -880,12 +880,12 @@ namespace Avogadro
- } else {
- points[theta-1] = Eigen::AngleAxisd(theta * (M_PI / 180.0) / 2, n) * u;
- }
-- points[theta-1] = d->widget->camera()->modelview() * (origin + points[theta-1]);
-+ points[theta-1] = (d->widget->camera()->modelview() * (origin + points[theta-1]).homogeneous()).head<3>();
- }
-
- // Get vectors representing the points' positions in terms of the model view.
-- Eigen::Vector3d _direction1 = d->widget->camera()->modelview() * (origin + u);
-- Eigen::Vector3d _direction2 = d->widget->camera()->modelview() * (origin + v);
-+ Eigen::Vector3d _direction1 = (d->widget->camera()->modelview() * (origin + u).homogeneous()).head<3>();
-+ Eigen::Vector3d _direction2 = (d->widget->camera()->modelview() * (origin + v).homogeneous()).head<3>();
-
- glPushAttrib(GL_ALL_ATTRIB_BITS);
- glPushMatrix();
---- a/libavogadro/src/glwidget.cpp
-+++ b/libavogadro/src/glwidget.cpp
-@@ -765,7 +765,7 @@ namespace Avogadro {
- GLfloat fogColor[4]= {static_cast<GLfloat>(d->background.redF()), static_cast<GLfloat>(d->background.greenF()),
- static_cast<GLfloat>(d->background.blueF()), static_cast<GLfloat>(d->background.alphaF())};
- glFogfv(GL_FOG_COLOR, fogColor);
-- Vector3d distance = camera()->modelview() * d->center;
-+ Vector3d distance = (camera()->modelview() * d->center.homogeneous()).head<3>();
- double distanceToCenter = distance.norm();
- glFogf(GL_FOG_DENSITY, 1.0);
- glHint(GL_FOG_HINT, GL_NICEST);
-@@ -1711,7 +1711,7 @@ namespace Avogadro {
-
- if (d->renderModelViewDebug) {
- // Model view matrix:
-- const Eigen::Transform3d &modelview = d->camera->modelview();
-+ const Eigen::Projective3d &modelview = d->camera->modelview();
- y += d->pd->painter()->drawText
- (x, y, tr("ModelView row 1: %L1 %L2 %L3 %L4")
- .arg(modelview(0, 0), 6, 'f', 2, ' ')
---- a/libavogadro/src/molecule.cpp
-+++ b/libavogadro/src/molecule.cpp
-@@ -38,7 +38,7 @@
- #include "zmatrix.h"
-
- #include <Eigen/Geometry>
--#include <Eigen/LeastSquares>
-+#include <Eigen/Eigenvalues>
-
- #include <vector>
-
-@@ -1907,7 +1907,29 @@ namespace Avogadro{
- }
- d->center /= static_cast<double>(nAtoms);
- Eigen::Hyperplane<double, 3> planeCoeffs;
-- Eigen::fitHyperplane(numAtoms(), atomPositions, &planeCoeffs);
-+ //Eigen::fitHyperplane(numAtoms(), atomPositions, &planeCoeffs);
-+
-+ // TODO check if this is OK
-+ /************************/
-+ typedef Eigen::Matrix<double,3,3> CovMatrixType;
-+ typedef Eigen::Vector3d VectorType;
-+
-+ VectorType mean = d->center;
-+ int size=3;
-+ int numPoints=numAtoms();
-+ VectorType ** points=atomPositions;
-+ CovMatrixType covMat = CovMatrixType::Zero(size, size);
-+ VectorType remean = VectorType::Zero(size);
-+ for(int i = 0; i < numPoints; ++i)
-+ {
-+ VectorType diff = (*(points[i]) - mean).conjugate();
-+ covMat += diff * diff.adjoint();
-+ }
-+ Eigen::SelfAdjointEigenSolver<CovMatrixType> eig(covMat);
-+ planeCoeffs.normal() = eig.eigenvectors().col(0);
-+ /************************/
-+
-+
- delete[] atomPositions;
- d->normalVector = planeCoeffs.normal();
- }
---- a/libavogadro/src/navigate.cpp
-+++ b/libavogadro/src/navigate.cpp
-@@ -40,7 +40,7 @@ namespace Avogadro {
- void Navigate::zoom(GLWidget *widget, const Eigen::Vector3d &goal,
- double delta)
- {
-- Vector3d transformedGoal = widget->camera()->modelview() * goal;
-+ Vector3d transformedGoal = (widget->camera()->modelview() * goal.homogeneous()).head<3>();
- double distanceToGoal = transformedGoal.norm();
-
- double t = ZOOM_SPEED * delta;
---- a/libavogadro/src/tools/bondcentrictool.cpp
-+++ b/libavogadro/src/tools/bondcentrictool.cpp
-@@ -578,8 +578,8 @@ namespace Avogadro {
-
- Vector3d clicked = *m_clickedAtom->pos();
-
-- Vector3d axis = Vector3d(0, 0, ((widget->camera()->modelview() * other).z() >=
-- (widget->camera()->modelview() * center).z() ? -1 : 1));
-+ Vector3d axis = Vector3d(0, 0, ((widget->camera()->modelview() * other.homogeneous()).z() >=
-+ (widget->camera()->modelview() * center.homogeneous()).z() ? -1 : 1));
-
- Vector3d centerProj = widget->camera()->project(center);
- centerProj -= Vector3d(0,0,centerProj.z());
-@@ -673,8 +673,8 @@ namespace Avogadro {
-
- Vector3d clicked = *m_clickedAtom->pos();
-
-- Vector3d axis = Vector3d(0, 0, ((widget->camera()->modelview() * other).z() >=
-- (widget->camera()->modelview() * center).z() ? -1 : 1));
-+ Vector3d axis = Vector3d(0, 0, ((widget->camera()->modelview() * other.homogeneous()).z() >=
-+ (widget->camera()->modelview() * center.homogeneous()).z() ? -1 : 1));
-
- Vector3d centerProj = widget->camera()->project(center);
- centerProj -= Vector3d(0,0,centerProj.z());
-@@ -1362,10 +1362,10 @@ namespace Avogadro {
-
- planeVec = length * (planeVec / planeVec.norm());
-
-- Vector3d topLeft = widget->camera()->modelview() * (left + planeVec);
-- Vector3d topRight = widget->camera()->modelview() * (right + planeVec);
-- Vector3d botRight = widget->camera()->modelview() * (right - planeVec);
-- Vector3d botLeft = widget->camera()->modelview() * (left - planeVec);
-+ Vector3d topLeft = (widget->camera()->modelview() * (left + planeVec).homogeneous()).head<3>();
-+ Vector3d topRight = (widget->camera()->modelview() * (right + planeVec).homogeneous()).head<3>();
-+ Vector3d botRight = (widget->camera()->modelview() * (right - planeVec).homogeneous()).head<3>();
-+ Vector3d botLeft = (widget->camera()->modelview() * (left - planeVec).homogeneous()).head<3>();
-
- float alpha = 0.4;
- double lineWidth = 1.5;
-@@ -1444,10 +1444,10 @@ namespace Avogadro {
- C = D + ((C-D).normalized() * minWidth);
- }
-
-- Vector3d topLeft = widget->camera()->modelview() * D;
-- Vector3d topRight = widget->camera()->modelview() * C;
-- Vector3d botRight = widget->camera()->modelview() * B;
-- Vector3d botLeft = widget->camera()->modelview() * A;
-+ Vector3d topLeft = (widget->camera()->modelview() * D.homogeneous()).head<3>();
-+ Vector3d topRight = (widget->camera()->modelview() * C.homogeneous()).head<3>();
-+ Vector3d botRight = (widget->camera()->modelview() * B.homogeneous()).head<3>();
-+ Vector3d botLeft = (widget->camera()->modelview() * A.homogeneous()).head<3>();
-
- float alpha = 0.4;
- double lineWidth = 1.5;
-@@ -1506,12 +1506,12 @@ namespace Avogadro {
- Vector3d positionVector)
- {
- //Rotate skeleton around a particular axis and center point
-- Eigen::Transform3d rotation;
-+ Eigen::Projective3d rotation;
- rotation = Eigen::AngleAxisd(angle, rotationVector);
- rotation.pretranslate(centerVector);
- rotation.translate(-centerVector);
-
-- return rotation*positionVector;
-+ return (rotation*positionVector.homogeneous()).head<3>();
- }
-
- // ########## showAnglesChanged ##########
---- a/libavogadro/src/tools/manipulatetool.cpp
-+++ b/libavogadro/src/tools/manipulatetool.cpp
-@@ -40,7 +40,6 @@
- #include <QAbstractButton>
-
- using Eigen::Vector3d;
--using Eigen::Transform3d;
- using Eigen::AngleAxisd;
-
- namespace Avogadro {
-@@ -138,7 +137,7 @@ namespace Avogadro {
- double yRotate = m_settingsWidget->yRotateSpinBox->value() * DEG_TO_RAD;
- double zRotate = m_settingsWidget->zRotateSpinBox->value() * DEG_TO_RAD;
-
-- Eigen::Transform3d rotation;
-+ Eigen::Projective3d rotation;
- rotation.matrix().setIdentity();
- rotation.translation() = center;
- rotation.rotate(AngleAxisd(xRotate, Vector3d::UnitX())
-@@ -152,12 +151,12 @@ namespace Avogadro {
- if (p->type() == Primitive::AtomType) {
- Atom *atom = static_cast<Atom*>(p);
- tempPos = translate + *(atom->pos());
-- atom->setPos(rotation * tempPos);
-+ atom->setPos((rotation * tempPos.homogeneous()).head<3>());
- }
- } else {
- foreach(Atom *atom, widget->molecule()->atoms()) {
- tempPos = translate + *(atom->pos());
-- atom->setPos(rotation * tempPos);
-+ atom->setPos((rotation * tempPos.homogeneous()).head<3>());
- }
- }
-
-@@ -199,7 +198,7 @@ namespace Avogadro {
- widget->setCursor(Qt::SizeVerCursor);
-
- // Move the selected atom(s) in to or out of the screen
-- Vector3d transformedGoal = widget->camera()->modelview() * *goal;
-+ Vector3d transformedGoal = (widget->camera()->modelview() * goal->homogeneous()).head<3>();
- double distanceToGoal = transformedGoal.norm();
-
- double t = ZOOM_SPEED * delta;
-@@ -255,7 +254,7 @@ namespace Avogadro {
-
- // Rotate the selected atoms about the center
- // rotate only selected primitives
-- Transform3d fragmentRotation;
-+ Eigen::Projective3d fragmentRotation;
- fragmentRotation.matrix().setIdentity();
- fragmentRotation.translation() = *center;
- fragmentRotation.rotate(
-@@ -266,7 +265,7 @@ namespace Avogadro {
-
- foreach(Primitive *p, widget->selectedPrimitives())
- if (p->type() == Primitive::AtomType)
-- static_cast<Atom *>(p)->setPos(fragmentRotation * *static_cast<Atom *>(p)->pos());
-+ static_cast<Atom *>(p)->setPos((fragmentRotation * static_cast<Atom *>(p)->pos()->homogeneous()).head<3>());
- widget->molecule()->update();
- }
-
-@@ -274,7 +273,7 @@ namespace Avogadro {
- double delta) const
- {
- // Tilt the selected atoms about the center
-- Transform3d fragmentRotation;
-+ Eigen::Projective3d fragmentRotation;
- fragmentRotation.matrix().setIdentity();
- fragmentRotation.translation() = *center;
- fragmentRotation.rotate(AngleAxisd(delta * ROTATION_SPEED, widget->camera()->backTransformedZAxis()));
-@@ -282,7 +281,7 @@ namespace Avogadro {
-
- foreach(Primitive *p, widget->selectedPrimitives())
- if (p->type() == Primitive::AtomType)
-- static_cast<Atom *>(p)->setPos(fragmentRotation * *static_cast<Atom *>(p)->pos());
-+ static_cast<Atom *>(p)->setPos((fragmentRotation * static_cast<Atom *>(p)->pos()->homogeneous()).head<3>());
- widget->molecule()->update();
- }
-
---- a/libavogadro/src/tools/navigatetool.cpp
-+++ b/libavogadro/src/tools/navigatetool.cpp
-@@ -92,7 +92,8 @@ namespace Avogadro {
- double sumOfWeights = 0.;
- QList<Atom*> atoms = widget->molecule()->atoms();
- foreach (Atom *atom, atoms) {
-- Vector3d transformedAtomPos = widget->camera()->modelview() * *atom->pos();
-+ Vector3d transformedAtomPos = (widget->camera()->modelview() *
-+ atom->pos()->homogeneous()).head<3>();
- double atomDistance = transformedAtomPos.norm();
- double dot = transformedAtomPos.z() / atomDistance;
- double weight = exp(-30. * (1. + dot));
---- a/libavogadro/src/tools/skeletontree.cpp
-+++ b/libavogadro/src/tools/skeletontree.cpp
-@@ -29,6 +29,7 @@
- #include <avogadro/atom.h>
- #include <avogadro/bond.h>
- #include <avogadro/molecule.h>
-+#include <iostream>
-
- using namespace Eigen;
- using namespace std;
-@@ -221,7 +222,7 @@ namespace Avogadro {
- {
- if (m_rootNode) {
- //Rotate skeleton around a particular axis and center point
-- Eigen::Transform3d rotation;
-+ Eigen::Projective3d rotation;
- rotation = Eigen::AngleAxisd(angle, rotationAxis);
- rotation.pretranslate(centerVector);
- rotation.translate(-centerVector);
-@@ -248,11 +249,11 @@ namespace Avogadro {
- // ########## recursiveRotate ##########
-
- void SkeletonTree::recursiveRotate(Node* n,
-- const Eigen::Transform3d &rotationMatrix)
-+ const Eigen::Projective3d &rotationMatrix)
- {
- // Update the root node with the new position
- Atom* a = n->atom();
-- a->setPos(rotationMatrix * (*a->pos()));
-+ a->setPos((rotationMatrix * (*a->pos()).homogeneous()).head<3>());
- a->update();
-
- // Now update the children
---- a/libavogadro/src/tools/skeletontree.h
-+++ b/libavogadro/src/tools/skeletontree.h
-@@ -230,6 +230,6 @@ namespace Avogadro {
- * @param centerVector Center location to rotate around.
- */
- void recursiveRotate(Node* n,
-- const Eigen::Transform3d &rotationMatrix);
-+ const Eigen::Projective3d &rotationMatrix);
-
- };
- } // End namespace Avogadro \ No newline at end of file
diff --git a/gnu/packages/patches/avogadro-python-eigen-lib.patch b/gnu/packages/patches/avogadro-python-eigen-lib.patch
deleted file mode 100644
index ac9f2e30af..0000000000
--- a/gnu/packages/patches/avogadro-python-eigen-lib.patch
+++ /dev/null
@@ -1,161 +0,0 @@
-From 2d4be7ede177a8df7340fe3b209698d591ee8a04 Mon Sep 17 00:00:00 2001
-From: Claudio Fernandes <claudiosf.claudio@gmail.com>
-Date: Mon, 16 Jan 2017 19:48:23 -0200
-Subject: [PATCH] Adapt libavogadro/python to Eigen 3.3
-
----
- libavogadro/src/python/camera.cpp | 2 +-
- libavogadro/src/python/eigen.cpp | 60 +++++++++++++++++++--------------------
- 2 files changed, 31 insertions(+), 31 deletions(-)
-
-diff --git a/libavogadro/src/python/camera.cpp b/libavogadro/src/python/camera.cpp
-index 69ca87bf8..30b32af7d 100644
---- a/libavogadro/src/python/camera.cpp
-+++ b/libavogadro/src/python/camera.cpp
-@@ -10,7 +10,7 @@ using namespace Avogadro;
- void export_Camera()
- {
-
-- const Eigen::Transform3d& (Camera::*modelview_ptr)() const = &Camera::modelview;
-+ const Eigen::Projective3d& (Camera::*modelview_ptr)() const = &Camera::modelview;
- Eigen::Vector3d (Camera::*unProject_ptr1)(const Eigen::Vector3d&) const = &Camera::unProject;
- Eigen::Vector3d (Camera::*unProject_ptr2)(const QPoint&, const Eigen::Vector3d&) const = &Camera::unProject;
- Eigen::Vector3d (Camera::*unProject_ptr3)(const QPoint&) const = &Camera::unProject;
-diff --git a/libavogadro/src/python/eigen.cpp b/libavogadro/src/python/eigen.cpp
-index c1faedbcc..20b4e719d 100644
---- a/libavogadro/src/python/eigen.cpp
-+++ b/libavogadro/src/python/eigen.cpp
-@@ -305,9 +305,9 @@ template <> struct ScalarTraits<double>
- struct innerclass
- {
- //
-- // Eigen::Transform3d --> python array (4x4)
-+ // Eigen::Projective3d --> python array (4x4)
- //
-- static PyObject* convert(Eigen::Transform3d const &trans)
-+ static PyObject* convert(Eigen::Projective3d const &trans)
- {
- npy_intp dims[2] = { 4, 4 };
- PyObject *result = PyArray_SimpleNew(2, dims, PyArray_DOUBLE);
-@@ -321,9 +321,9 @@ template <> struct ScalarTraits<double>
- return incref(result);
- }
- //
-- // Eigen::Transform3d* --> python array (4x4)
-+ // Eigen::Projective3d* --> python array (4x4)
- //
-- static PyObject* convert(Eigen::Transform3d *trans)
-+ static PyObject* convert(Eigen::Projective3d *trans)
- {
- npy_intp dims[2] = { 4, 4 };
- PyObject *result = PyArray_SimpleNew(2, dims, PyArray_DOUBLE);
-@@ -337,9 +337,9 @@ template <> struct ScalarTraits<double>
- return incref(result);
- }
- //
-- // const Eigen::Transform3d* --> python array (4x4)
-+ // const Eigen::Projective3d* --> python array (4x4)
- //
-- static PyObject* convert(const Eigen::Transform3d *trans)
-+ static PyObject* convert(const Eigen::Projective3d *trans)
- {
- npy_intp dims[2] = { 4, 4 };
- PyObject *result = PyArray_SimpleNew(2, dims, PyArray_DOUBLE);
-@@ -358,10 +358,10 @@ template <> struct ScalarTraits<double>
- Transform3d_to_python_array()
- {
- #ifndef WIN32
-- to_python_converter<Eigen::Transform3d, innerclass>();
-+ to_python_converter<Eigen::Projective3d, innerclass>();
- #endif
-- to_python_converter<Eigen::Transform3d*, innerclass>();
-- to_python_converter<const Eigen::Transform3d*, innerclass>();
-+ to_python_converter<Eigen::Projective3d*, innerclass>();
-+ to_python_converter<const Eigen::Projective3d*, innerclass>();
- }
-
- };
-@@ -373,17 +373,17 @@ template <> struct ScalarTraits<double>
- // Insert an rvalue from_python converter at the tail of the
- // chain. Used for implicit conversions
- //
-- // python array --> Eigen::Transform3d
-+ // python array --> Eigen::Projective3d
- //
- // used for:
- //
-- // void function(Eigen::Transform3d vec)
-- // void function(Eigen::Transform3d & vec)
-- // void function(const Eigen::Transform3d & vec)
-+ // void function(Eigen::Projective3d vec)
-+ // void function(Eigen::Projective3d & vec)
-+ // void function(const Eigen::Projective3d & vec)
- //
-- converter::registry::push_back( &convertible, &construct, type_id<Eigen::Transform3d>() );
-+ converter::registry::push_back( &convertible, &construct, type_id<Eigen::Projective3d>() );
-
-- converter::registry::insert( &convert, type_id<Eigen::Transform3d>() );
-+ converter::registry::insert( &convert, type_id<Eigen::Projective3d>() );
- }
-
- static void* convert(PyObject *obj_ptr)
-@@ -401,7 +401,7 @@ template <> struct ScalarTraits<double>
- throw_error_already_set(); // the 1D array does not have exactly 3 elements
-
- double *values = reinterpret_cast<double*>(array->data);
-- Eigen::Transform3d *c_obj = new Eigen::Transform3d();
-+ Eigen::Projective3d *c_obj = new Eigen::Projective3d();
- double *dataPtr = c_obj->data();
-
- for (int i = 0; i < 16; ++i)
-@@ -432,7 +432,7 @@ template <> struct ScalarTraits<double>
- // I think this is a better way to get at the double array, where is this
- // deleted though? Does Boost::Python do it?
- double *values = reinterpret_cast<double*>(array->data);
-- Eigen::Transform3d *storage = new Eigen::Transform3d();
-+ Eigen::Projective3d *storage = new Eigen::Projective3d();
- double *dataPtr = storage->data();
-
- for (int i = 0; i < 16; ++i)
-@@ -467,21 +467,21 @@ class EigenUnitTestHelper
- void set_vector3d_ptr(Eigen::Vector3d* vec) { m_vector3d = *vec; }
- void set_const_vector3d_ptr(const Eigen::Vector3d* const vec) { m_vector3d = *vec; }
-
-- //Eigen::Transform3d transform3d() { return m_transform3d; }
-- //Eigen::Transform3d& transform3d_ref() { return m_transform3d; }
-- const Eigen::Transform3d& const_transform3d_ref() { return m_transform3d; }
-- Eigen::Transform3d* transform3d_ptr() { return &m_transform3d; }
-- const Eigen::Transform3d* const_transform3d_ptr() { return &m_transform3d; }
--
-- //void set_transform3d(Eigen::Transform3d vec) { m_transform3d = vec; }
-- //void set_transform3d_ref(Eigen::Transform3d& vec) { m_transform3d = vec; }
-- void set_const_transform3d_ref(const Eigen::Transform3d& vec) { m_transform3d = vec; }
-- void set_transform3d_ptr(Eigen::Transform3d* vec) { m_transform3d = *vec; }
-- void set_const_transform3d_ptr(const Eigen::Transform3d* const vec) { m_transform3d = *vec; }
-+ //Eigen::Projective3d transform3d() { return m_transform3d; }
-+ //Eigen::Projective3d& transform3d_ref() { return m_transform3d; }
-+ const Eigen::Projective3d& const_transform3d_ref() { return m_transform3d; }
-+ Eigen::Projective3d* transform3d_ptr() { return &m_transform3d; }
-+ const Eigen::Projective3d* const_transform3d_ptr() { return &m_transform3d; }
-+
-+ //void set_transform3d(Eigen::Projective3d vec) { m_transform3d = vec; }
-+ //void set_transform3d_ref(Eigen::Projective3d& vec) { m_transform3d = vec; }
-+ void set_const_transform3d_ref(const Eigen::Projective3d& vec) { m_transform3d = vec; }
-+ void set_transform3d_ptr(Eigen::Projective3d* vec) { m_transform3d = *vec; }
-+ void set_const_transform3d_ptr(const Eigen::Projective3d* const vec) { m_transform3d = *vec; }
-
- private:
- Eigen::Vector3d m_vector3d;
-- Eigen::Transform3d m_transform3d;
-+ Eigen::Projective3d m_transform3d;
-
- };
- #endif
-@@ -529,6 +529,6 @@ void export_Eigen()
- Vector3x_to_python_array<Eigen::Vector3i>();
- Vector3x_from_python_array<Eigen::Vector3i>();
-
-- // Eigen::Transform3d
-+ // Eigen::Projective3d
- Transform3d_to_python_array();
- Transform3d_from_python_array();