diff options
Diffstat (limited to 'gnu/packages/patches/avogadro-eigen3-update.patch')
| -rw-r--r-- | gnu/packages/patches/avogadro-eigen3-update.patch | 603 |
1 files changed, 603 insertions, 0 deletions
diff --git a/gnu/packages/patches/avogadro-eigen3-update.patch b/gnu/packages/patches/avogadro-eigen3-update.patch new file mode 100644 index 0000000000..a5f669292f --- /dev/null +++ b/gnu/packages/patches/avogadro-eigen3-update.patch @@ -0,0 +1,603 @@ +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
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