From 13d844e21aaee657f75a09f1e21ed86846d91ba4 Mon Sep 17 00:00:00 2001 From: Perminder Date: Wed, 28 Aug 2024 20:34:16 +0530 Subject: [PATCH] fixes Signed-off-by: Perminder --- avogadro/qtplugins/surfaces/surfaces.cpp | 116 ++++++++++------------- avogadro/qtplugins/surfaces/surfaces.h | 10 +- 2 files changed, 58 insertions(+), 68 deletions(-) diff --git a/avogadro/qtplugins/surfaces/surfaces.cpp b/avogadro/qtplugins/surfaces/surfaces.cpp index 43522f8415..b8bb6a5dfd 100644 --- a/avogadro/qtplugins/surfaces/surfaces.cpp +++ b/avogadro/qtplugins/surfaces/surfaces.cpp @@ -369,37 +369,38 @@ void Surfaces::calculateSurface() } } -void Surfaces::meshDisplaying(Type type) +void Surfaces::calculateEDT(Type type, float defaultResolution) { - if (type == Unknown && m_dialog != nullptr) + if (type == Unknown && m_dialog != nullptr){ type = m_dialog->surfaceType(); - - if (!m_cube) + } + if (!m_cube){ m_cube = m_molecule->addCube(); - - // Start with 0.5 resolution (1st pass) - QFuture futureLowRes = QtConcurrent::run([=]() { - calculateEDTpass(type, 0.1); - }); + } + auto* m_molecule2 = new QtGui::Molecule(*m_molecule); + m_cube2 = m_molecule2->addCube(); + + auto* m_temp = new Core::Cube(*m_cube); + m_cube = m_cube2; + + // first pass low res. + QFuture futureLowRes = QtConcurrent::run([=]() { + calculateEDTpass(m_molecule2, m_cube, type, 0.5); + }); m_displayMeshWatcher.setFuture(futureLowRes); -} + m_molecule->emitChanged(QtGui::Molecule::Added); -void Surfaces::calculateEDT(Type type, float defaultResolution) -{ - if (type == Unknown && m_dialog != nullptr) - type = m_dialog->surfaceType(); + + m_cube = m_temp; + // // 2nd pass high res. + QFuture futureHighRes = QtConcurrent::run([=]() { + calculateEDTpass(m_molecule, m_cube, type, 0.1); + }); - if (!m_cube) - m_cube = m_molecule->addCube(); + m_displayMeshWatcher.setFuture(futureHighRes); + m_molecule->emitChanged(QtGui::Molecule::Added); - // Start with 0.5 resolution (1st pass) - QFuture futureLowRes = QtConcurrent::run([=]() { - calculateEDTpass(type, 0.5); - }); - - m_displayMeshWatcher.setFuture(futureLowRes); - } @@ -421,68 +422,68 @@ void Surfaces::displayMesh() } m_meshGenerator1->initialize(m_cube, m_mesh1, m_isoValue, m_smoothingPasses); - bool isMO = false; - // if it's from a file we should "play it safe" - if (m_cube->cubeType() == Cube::Type::MO || - m_cube->cubeType() == Cube::Type::FromFile) { - isMO = true; - } + // bool isMO = false; + // // if it's from a file we should "play it safe" + // if (m_cube->cubeType() == Cube::Type::MO || + // m_cube->cubeType() == Cube::Type::FromFile) { + // isMO = true; + // } - if (isMO) { + // if (isMO) { if (!m_mesh2) m_mesh2 = m_molecule->addMesh(); if (!m_meshGenerator2) { m_meshGenerator2 = new QtGui::MeshGenerator; connect(m_meshGenerator2, SIGNAL(finished()), SLOT(meshFinished())); } - m_meshGenerator2->initialize(m_cube, m_mesh2, -m_isoValue, + m_meshGenerator2->initialize(m_cube2, m_mesh2, -m_isoValue, m_smoothingPasses, true); - } + // } // Start the mesh generation - this needs an improved mutex with a read lock // to function as expected. Write locks are exclusive, read locks can have // many read locks but no write lock. m_meshGenerator1->start(); - if (isMO) + // if (isMO) m_meshGenerator2->start(); // Track how many meshes are left to show. - if (isMO) + // if (isMO) m_meshesLeft = 2; - else - m_meshesLeft = 1; + // else + // m_meshesLeft = 1; } -void Surfaces::calculateEDTpass(Type type, float defaultResolution) +void Surfaces::calculateEDTpass(QtGui::Molecule* mol, Core::Cube* cube, Type type, float defaultResolution) { double probeRadius = 0.0; switch (type) { case VanDerWaals: - m_cube->setCubeType(Core::Cube::Type::VdW); + cube->setCubeType(Core::Cube::Type::VdW); break; case SolventAccessible: probeRadius = 1.4; - m_cube->setCubeType(Core::Cube::Type::SolventAccessible); + cube->setCubeType(Core::Cube::Type::SolventAccessible); break; case SolventExcluded: probeRadius = 1.4; - m_cube->setCubeType(Core::Cube::Type::SolventExcluded); + cube->setCubeType(Core::Cube::Type::SolventExcluded); break; default: break; } // first, make a list of all atom positions and radii - Array atomPositions = m_molecule->atomPositions3d(); + Array atomPositions = mol->atomPositions3d(); auto* atoms = new std::vector>(); double max_radius = probeRadius; QtGui::RWLayerManager layerManager; - for (size_t i = 0; i < m_molecule->atomCount(); i++) { - if (!layerManager.visible(m_molecule->layer(i))) + for (size_t i = 0; i < mol->atomCount(); i++) { + if (!layerManager.visible(mol->layer(i))) continue; // ignore invisible atoms auto radius = - Core::Elements::radiusVDW(m_molecule->atomicNumber(i)) + probeRadius; + Core::Elements::radiusVDW(mol->atomicNumber(i)) + probeRadius; atoms->emplace_back(atomPositions[i], radius); if (radius > max_radius) max_radius = radius; @@ -491,9 +492,9 @@ void Surfaces::calculateEDTpass(Type type, float defaultResolution) double padding = max_radius + probeRadius; const float res = resolution(defaultResolution); - m_cube->setLimits(*m_molecule, res, padding); - m_cube->fill(-1.0); - const Vector3 min = m_cube->min(); + cube->setLimits(*mol, res, padding); + cube->fill(-1.0); + const Vector3 min = cube->min(); // then, for each atom, set cubes around it up to a certain radius QFuture innerFuture = @@ -522,7 +523,7 @@ void Surfaces::calculateEDTpass(Type type, float defaultResolution) double endPosZ = in.first(2) + lengthXY; int startIndexZ = (startPosZ - min(2)) / res; int endIndexZ = (endPosZ - min(2)) / res + 1; - m_cube->fillStripe(indexX, indexY, startIndexZ, endIndexZ - 1, + cube->fillStripe(indexX, indexY, startIndexZ, endIndexZ - 1, 1.0f); } } @@ -851,27 +852,10 @@ void Surfaces::colorMesh() void Surfaces::meshFinished() { - --m_meshesLeft; - if (m_meshesLeft == 0) { - colorMesh(); - - // finished, so request to enable the mesh display type - QStringList displayTypes; - displayTypes << tr("Meshes"); - requestActiveDisplayTypes(displayTypes); - - if (m_recordingMovie) { - // Move to the next frame. - qDebug() << "Let's get to the next frame…"; - m_molecule->emitChanged(QtGui::Molecule::Added); - movieFrame(); - } else { + if (m_dialog != nullptr) m_dialog->reenableCalculateButton(); - m_molecule->emitChanged(QtGui::Molecule::Added); - } - } } void Surfaces::recordMovie() diff --git a/avogadro/qtplugins/surfaces/surfaces.h b/avogadro/qtplugins/surfaces/surfaces.h index 15a58f198c..bfe63b84ee 100644 --- a/avogadro/qtplugins/surfaces/surfaces.h +++ b/avogadro/qtplugins/surfaces/surfaces.h @@ -91,8 +91,8 @@ private slots: void surfacesActivated(); void calculateSurface(); void calculateEDT(Type type = Unknown, float defaultResolution = 0.0); - void meshDisplaying(Type type = Unknown); - void calculateEDTpass(Type type = Unknown, float defaultResolution = 0.0); + // void meshDisplaying(Type type = Unknown); + void calculateEDTpass(QtGui::Molecule* mol, Core::Cube* cube, Type type = Unknown, float defaultResolution = 0.0); void performEDTStep(); // EDT step for SolventExcluded void calculateQM(Type type = Unknown, int index = -1, bool betaSpin = false, float isoValue = 0.0, float defaultResolution = 0.0); @@ -119,17 +119,23 @@ private slots: QProgressDialog* m_progressDialog = nullptr; QtGui::Molecule* m_molecule = nullptr; + // QtGui::Molecule* m_molecule2 = nullptr; + Core::BasisSet* m_basis = nullptr; GaussianSetConcurrent* m_gaussianConcurrent = nullptr; SlaterSetConcurrent* m_slaterConcurrent = nullptr; Core::Cube* m_cube = nullptr; + Core::Cube* m_cube2 = nullptr; + // Core::Cube* m_temp = nullptr; + std::vector m_cubes; /* One QFutureWatcher per asynchronous slot function, e.g.:*/ /* calculateEDT() -> [performEDTStep()] -> displayMesh() */ QFutureWatcher m_performEDTStepWatcher; QFutureWatcher m_displayMeshWatcher; + QFutureWatcher m_pataNahi; QFutureWatcher m_displayMeshWatcherLowRes; QFutureWatcher m_displayMeshWatcherHighRes; Core::Mesh* m_mesh1 = nullptr;