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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,148 @@ | ||
| #include "atominfodocument.h" | ||
| #include <QFont> | ||
| #include <QTextCursor> | ||
| #include <fmt/format.h> | ||
|
|
||
| inline const char *INFO_HORIZONTAL_RULE = | ||
| "--------------------------------------------------------------------------" | ||
| "------------\n"; | ||
|
|
||
| AtomInfoDocument::AtomInfoDocument(QWidget *parent) : QWidget(parent) { | ||
| setupUI(); | ||
| populateDocument(); | ||
| } | ||
|
|
||
| void AtomInfoDocument::setupUI() { | ||
| QVBoxLayout *layout = new QVBoxLayout(this); | ||
| m_tabWidget = new QTabWidget(this); | ||
| layout->addWidget(m_tabWidget); | ||
|
|
||
| QFont monoFont("Courier"); | ||
| monoFont.setStyleHint(QFont::Monospace); | ||
| monoFont.setFixedPitch(true); | ||
|
|
||
| m_cartesianCoordinates = new QTextEdit(this); | ||
| m_cartesianCoordinates->document()->setDefaultFont(monoFont); | ||
| m_fractionalCoordinates = new QTextEdit(this); | ||
| m_fractionalCoordinates->document()->setDefaultFont(monoFont); | ||
|
|
||
| m_tabWidget->addTab(m_cartesianCoordinates, "Cartesian"); | ||
| m_tabWidget->addTab(m_fractionalCoordinates, "Fractional"); | ||
| } | ||
|
|
||
|
|
||
| void AtomInfoDocument::populateDocument() { | ||
| if (!m_scene) | ||
| return; | ||
| m_cartesianCoordinates->clear(); | ||
| m_fractionalCoordinates->clear(); | ||
| insertAtomicCoordinates(m_cartesianCoordinates, AtomDescription::CartesianInfo); | ||
| insertAtomicCoordinates(m_fractionalCoordinates, AtomDescription::FractionalInfo); | ||
| resetCursorsToBeginning(); | ||
| } | ||
|
|
||
| void AtomInfoDocument::resetCursorsToBeginning() | ||
| { | ||
| QTextCursor cartesianCursor = m_cartesianCoordinates->textCursor(); | ||
| cartesianCursor.movePosition(QTextCursor::Start); | ||
| m_cartesianCoordinates->setTextCursor(cartesianCursor); | ||
| m_cartesianCoordinates->ensureCursorVisible(); | ||
|
|
||
| QTextCursor fractionalCursor = m_fractionalCoordinates->textCursor(); | ||
| fractionalCursor.movePosition(QTextCursor::Start); | ||
| m_fractionalCoordinates->setTextCursor(fractionalCursor); | ||
| m_fractionalCoordinates->ensureCursorVisible(); | ||
| } | ||
|
|
||
| void AtomInfoDocument::updateScene(Scene *scene) { | ||
| m_scene = scene; | ||
| populateDocument(); | ||
| } | ||
|
|
||
| void AtomInfoDocument::insertAtomicCoordinates( | ||
| QTextEdit *textEdit, AtomDescription atomDescription) { | ||
|
|
||
| ChemicalStructure *structure = m_scene->chemicalStructure(); | ||
| if (!structure) | ||
| return; | ||
|
|
||
| const auto selectedAtoms = structure->atomsWithFlags(AtomFlag::Selected); | ||
| const auto unselectedAtoms = | ||
| structure->atomsWithFlags(AtomFlag::Selected, false); | ||
|
|
||
| if (!selectedAtoms.empty()) { | ||
| insertAtomicCoordinatesSection(textEdit, "Selected Atoms", structure, | ||
| selectedAtoms, atomDescription); | ||
| } | ||
|
|
||
| if (!unselectedAtoms.empty()) { | ||
| insertAtomicCoordinatesSection(textEdit, "Unselected Atoms", structure, | ||
| unselectedAtoms, atomDescription); | ||
| } | ||
| } | ||
|
|
||
| void AtomInfoDocument::insertAtomicCoordinatesSection( | ||
| QTextEdit *textEdit, | ||
| const QString &title, ChemicalStructure *structure, | ||
| const std::vector<GenericAtomIndex> &atoms, | ||
| AtomDescription atomDescription) { | ||
| if (atoms.empty()) { | ||
| return; | ||
| } | ||
|
|
||
| bool frac = (atomDescription == AtomDescription::FractionalInfo); | ||
| if (frac && | ||
| (structure->structureType() == ChemicalStructure::StructureType::Cluster)) | ||
| return; | ||
|
|
||
| QTextCursor cursor(textEdit->document()); | ||
| cursor.movePosition(QTextCursor::End); | ||
|
|
||
| cursor.beginEditBlock(); | ||
| insertAtomicCoordinatesHeader(cursor, title, atoms.size(), atomDescription); | ||
| insertAtomicCoordinates(cursor, structure, atoms, atomDescription); | ||
| cursor.endEditBlock(); | ||
| } | ||
|
|
||
| void AtomInfoDocument::insertAtomicCoordinatesHeader( | ||
| QTextCursor &cursor, const QString &title, int numAtoms, | ||
| AtomDescription atomDescription) { | ||
| bool frac = atomDescription == AtomDescription::FractionalInfo; | ||
| QString coords = frac ? "fractional" : "Cartesian"; | ||
|
|
||
| cursor.insertText(title + "\n"); | ||
| cursor.insertText(QString("%1 atom%2, %3 coordinates\n") | ||
| .arg(numAtoms) | ||
| .arg(numAtoms > 1 ? "s" : "") | ||
| .arg(coords)); | ||
|
|
||
| cursor.insertText(QString::fromStdString( | ||
| fmt::format("{:<6s} {:<6s} {:>20s} {:>20s} {:>20s} {:>8s}\n", "Label", | ||
| "Symbol", "x", "y", "z", "Occ"))); | ||
| cursor.insertText(INFO_HORIZONTAL_RULE); | ||
| } | ||
|
|
||
| void AtomInfoDocument::insertAtomicCoordinates( | ||
| QTextCursor &cursor, ChemicalStructure *structure, | ||
| const std::vector<GenericAtomIndex> &atoms, | ||
| AtomDescription atomDescription) { | ||
| if (!structure) | ||
| return; | ||
|
|
||
| auto nums = structure->atomicNumbersForIndices(atoms); | ||
| auto pos = structure->atomicPositionsForIndices(atoms); | ||
| if (atomDescription == AtomDescription::FractionalInfo) { | ||
| pos = structure->convertCoordinates( | ||
| pos, ChemicalStructure::CoordinateConversion::CartToFrac); | ||
| } | ||
| auto labels = structure->labelsForIndices(atoms); | ||
|
|
||
| for (int i = 0; i < nums.rows(); i++) { | ||
| std::string symbol = occ::core::Element(nums(i)).symbol(); | ||
|
|
||
| cursor.insertText(QString::fromStdString( | ||
| fmt::format("{:<6s} {:<6s} {: 20.12f} {: 20.12f} {: 20.12f} {: 8.3f}\n", | ||
| labels[i].toStdString(), symbol, pos(0, i), pos(1, i), | ||
| pos(2, i), 1.0))); | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,49 @@ | ||
| #pragma once | ||
| #include "scene.h" | ||
| #include <QVBoxLayout> | ||
| #include <QTextEdit> | ||
| #include <QTabWidget> | ||
| #include <QWidget> | ||
|
|
||
| enum class AtomDescription { | ||
| SiteLabel, | ||
| UnitCellShift, | ||
| Hybrid, | ||
| Coordinates, | ||
| CartesianInfo, | ||
| FractionalInfo | ||
| }; | ||
|
|
||
| class AtomInfoDocument : public QWidget { | ||
| Q_OBJECT | ||
|
|
||
| public: | ||
| explicit AtomInfoDocument(QWidget *parent = nullptr); | ||
|
|
||
| void updateScene(Scene *scene); | ||
| QTextDocument *document(int index) const; | ||
|
|
||
| private: | ||
| Scene *m_scene{nullptr}; | ||
| QTabWidget *m_tabWidget{nullptr}; | ||
| QTextEdit *m_cartesianCoordinates{nullptr}; | ||
| QTextEdit *m_fractionalCoordinates{nullptr}; | ||
|
|
||
|
|
||
| void setupUI(); | ||
| void populateDocument(); | ||
| void resetCursorsToBeginning(); | ||
|
|
||
| void insertAtomicCoordinates(QTextEdit *, AtomDescription atomDescription); | ||
| void | ||
| insertAtomicCoordinatesSection(QTextEdit *, const QString &title, | ||
| ChemicalStructure *structure, | ||
| const std::vector<GenericAtomIndex> &atoms, | ||
| AtomDescription atomDescription); | ||
| void insertAtomicCoordinatesHeader(QTextCursor &, const QString &title, | ||
| int numAtoms, | ||
| AtomDescription atomDescription); | ||
| void insertAtomicCoordinates(QTextCursor &, ChemicalStructure *structure, | ||
| const std::vector<GenericAtomIndex> &atoms, | ||
| AtomDescription atomDescription); | ||
| }; |
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