continued with space groups

f28beeda · Tobias WEBER · f633a2d0 · f28beeda · f28beeda · f28beeda
Commit f28beeda authored Feb 19, 2019 by Tobias WEBER
--- a/tools/magsgbrowser/CMakeLists.txt
+++ b/tools/magsgbrowser/CMakeLists.txt
@@ -14,7 +14,8 @@ set(CMAKE_AUTOMOC ON)

 set(CMAKE_CXX_STANDARD 17)
 add_definitions(-std=c++17 -fconcepts)
-include_directories("${PROJECT_SOURCE_DIR}" "../..")
+include_directories("${PROJECT_SOURCE_DIR}" "../.."
+	"../../ext/gemmi/include" "../../ext/gemmi/third_party")


 # -----------------------------------------------------------------------------

--- a/tools/magsgbrowser/browser.cpp
+++ b/tools/magsgbrowser/browser.cpp
@@ -7,9 +7,9 @@
 */

 #include "browser.h"
-#include <sstream>
-
+#include "../structfact/loadcif.h"
 #include <QtWidgets/QMenuBar>
+#include <sstream>


 // ----------------------------------------------------------------------------
@@ -50,84 +50,87 @@ SgBrowserDlg::SgBrowserDlg(QWidget* pParent, QSettings *pSett)


 	// load data
-	SetupSpaceGroups();
+	SetupMagSpaceGroups();
+	SetupNuclSpaceGroups();


 	// ------------------------------------------------------------------------
 	// connections
-	connect(m_pTree, &QTreeWidget::currentItemChanged, this, &SgBrowserDlg::SpaceGroupSelected);
+	connect(treeMagSG, &QTreeWidget::currentItemChanged, this, &SgBrowserDlg::MagSpaceGroupSelected);
+	connect(treeNuclSG, &QTreeWidget::currentItemChanged, this, &SgBrowserDlg::NuclSpaceGroupSelected);
 	connect(pShowBNS, &QAction::toggled, this, &SgBrowserDlg::SwitchToBNS);
+
+	// synchronise symops when switching the sg tab
+	connect(tabSGs, &QTabWidget::currentChanged, this, [this](int idx) -> void
+	{
+		switch(idx)
+		{
+			case 0: MagSpaceGroupSelected(treeMagSG->currentItem()); break;
+			case 1: NuclSpaceGroupSelected(treeNuclSG->currentItem()); break;
+		}
+	});
 	// ------------------------------------------------------------------------
 }


 // ----------------------------------------------------------------------------
 /**
- * load space group list
+ * load magnetic space group list
 */
-void SgBrowserDlg::SetupSpaceGroups()
+void SgBrowserDlg::SetupMagSpaceGroups()
 {
-	std::cerr << "Loading space groups ... ";
-	m_sgs.Load("magsg.info");
+	std::cerr << "Loading magnetic space groups ... ";
+	m_magsgs.Load("magsg.info");
 	std::cerr << "Done." << std::endl;

-	const auto *pSgs = m_sgs.GetSpacegroups();
-	if(pSgs)
-	{
-		for(const auto& sg : *pSgs)
-			SetupSpaceGroup(sg);
-	}
-}
+	const auto *pSgs = m_magsgs.GetSpacegroups();
+	if(!pSgs) return;

-
-/**
- * add space group to tree widget
- */
-void SgBrowserDlg::SetupSpaceGroup(const Spacegroup<t_mat_sg, t_vec_sg>& sg)
-{
-	int iNrStruct = sg.GetStructNumber();
-	int iNrMag = sg.GetMagNumber();
-
-	// find top-level item with given structural sg number
-	auto get_topsg = [](QTreeWidget *pTree, int iStructNr) -> QTreeWidgetItem*
+	for(const auto& sg : *pSgs)
 	{
-		for(int item=0; item<pTree->topLevelItemCount(); ++item)
+		int iNrStruct = sg.GetStructNumber();
+		int iNrMag = sg.GetMagNumber();
+
+		// find top-level item with given structural sg number
+		auto get_topsg = [](QTreeWidget *pTree, int iStructNr) -> QTreeWidgetItem*
 		{
-			QTreeWidgetItem *pItem = pTree->topLevelItem(item);
-			if(!pItem) continue;
+			for(int item=0; item<pTree->topLevelItemCount(); ++item)
+			{
+				QTreeWidgetItem *pItem = pTree->topLevelItem(item);
+				if(!pItem) continue;

-			if(pItem->data(0, Qt::UserRole) == iStructNr)
-				return pItem;
-		}
+				if(pItem->data(0, Qt::UserRole) == iStructNr)
+					return pItem;
+			}

-		return nullptr;
-	};
+			return nullptr;
+		};


-	// find existing top-level structural space group or insert new one
-	auto *pTopItem = get_topsg(m_pTree, iNrStruct);
-	if(!pTopItem)
-	{
-		QString structname = ("(" + std::to_string(iNrStruct) + ") " + sg.GetName()).c_str();
+		// find existing top-level structural space group or insert new one
+		auto *pTopItem = get_topsg(treeMagSG, iNrStruct);
+		if(!pTopItem)
+		{
+			QString structname = ("(" + std::to_string(iNrStruct) + ") " + sg.GetName()).c_str();

-		pTopItem = new QTreeWidgetItem();
-		pTopItem->setText(0, structname);
-		pTopItem->setData(0, Qt::UserRole, iNrStruct);
-		pTopItem->setData(0, Qt::UserRole+1, iNrMag);
-		m_pTree->addTopLevelItem(pTopItem);
-	}
+			pTopItem = new QTreeWidgetItem();
+			pTopItem->setText(0, structname);
+			pTopItem->setData(0, Qt::UserRole, iNrStruct);
+			pTopItem->setData(0, Qt::UserRole+1, iNrMag);
+			treeMagSG->addTopLevelItem(pTopItem);
+		}


-	// create magnetic group and add it as sub-item for the corresponding structural group
-	QString magname = ("(" + sg.GetNumber() + ") " + sg.GetName()).c_str();
+		// create magnetic group and add it as sub-item for the corresponding structural group
+		QString magname = ("(" + sg.GetNumber() + ") " + sg.GetName()).c_str();

-	auto *pSubItem = new QTreeWidgetItem();
-	pSubItem->setText(0, magname);
-	pSubItem->setData(0, Qt::UserRole, iNrStruct);
-	pSubItem->setData(0, Qt::UserRole+1, iNrMag);
-	pTopItem->addChild(pSubItem);
+		auto *pSubItem = new QTreeWidgetItem();
+		pSubItem->setText(0, magname);
+		pSubItem->setData(0, Qt::UserRole, iNrStruct);
+		pSubItem->setData(0, Qt::UserRole+1, iNrMag);
+		pTopItem->addChild(pSubItem);
+	}
 }
-// ----------------------------------------------------------------------------


 /**
@@ -136,25 +139,26 @@ void SgBrowserDlg::SetupSpaceGroup(const Spacegroup<t_mat_sg, t_vec_sg>& sg)
 void SgBrowserDlg::SwitchToBNS(bool bBNS)
 {
 	m_showBNS = bBNS;
-	SpaceGroupSelected(m_pTree->currentItem());
+	MagSpaceGroupSelected(treeMagSG->currentItem());
 }


 /**
- * space group selected
+ * magnetic space group selected
 */
-void SgBrowserDlg::SpaceGroupSelected(QTreeWidgetItem *pItem)
+void SgBrowserDlg::MagSpaceGroupSelected(QTreeWidgetItem *pItem)
 {
 	if(!pItem) return;

 	// clean up
-	m_pSymOps->clear();
-	m_pWyc->clear();
+	listSymOps->clear();
+	listWyc->clear();
+

 	int iNrStruct = pItem->data(0, Qt::UserRole).toInt();
 	int iNrMag = pItem->data(0, Qt::UserRole+1).toInt();

-	const auto* pSg = m_sgs.GetSpacegroupByNumber(iNrStruct, iNrMag);
+	const auto* pSg = m_magsgs.GetSpacegroupByNumber(iNrStruct, iNrMag);
 	if(!pSg) return;


@@ -233,7 +237,7 @@ void SgBrowserDlg::SpaceGroupSelected(QTreeWidgetItem *pItem)

 			auto *pOpItem = new QListWidgetItem();
 			pOpItem->setText(print_sym(rot, trans, inv).c_str());
-			m_pSymOps->addItem(pOpItem);
+			listSymOps->addItem(pOpItem);
 		}
 	}

@@ -259,13 +263,136 @@ void SgBrowserDlg::SpaceGroupSelected(QTreeWidgetItem *pItem)
 				pWycItem->addChild(pSubItem);
 			}

-			m_pWyc->addTopLevelItem(pWycItem);
+			listWyc->addTopLevelItem(pWycItem);
 			pWycItem->setExpanded(true);
 		}
 	}
 }
+// ----------------------------------------------------------------------------
+
+
+
+
+// ----------------------------------------------------------------------------
+/**
+ * load nuclear space group list
+ */
+void SgBrowserDlg::SetupNuclSpaceGroups()
+{
+	m_nuclsgs = get_sgs<t_mat44_sg>(false, false);
+
+	for(int iSG=0; iSG<static_cast<int>(m_nuclsgs.size()); ++iSG)
+	{
+		int iNrStruct = std::get<0>(m_nuclsgs[iSG]);
+		const std::string& strName = std::get<1>(m_nuclsgs[iSG]);
+
+		// find top-level item with given structural sg number
+		auto get_topsg = [](QTreeWidget *pTree, int iStructNr) -> QTreeWidgetItem*
+		{
+			for(int item=0; item<pTree->topLevelItemCount(); ++item)
+			{
+				QTreeWidgetItem *pItem = pTree->topLevelItem(item);
+				if(!pItem) continue;
+
+				if(pItem->data(0, Qt::UserRole) == iStructNr)
+					return pItem;
+			}
+
+			return nullptr;
+		};
+
+
+		// find existing top-level structural space group or insert new one
+		auto *pTopItem = get_topsg(treeNuclSG, iNrStruct);
+		if(!pTopItem)
+		{
+			QString structname = ("(" + std::to_string(iNrStruct) + ") " + strName).c_str();
+
+			pTopItem = new QTreeWidgetItem();
+			pTopItem->setText(0, structname);
+			pTopItem->setData(0, Qt::UserRole, iNrStruct);
+			pTopItem->setData(0, Qt::UserRole+1, iSG);
+			treeNuclSG->addTopLevelItem(pTopItem);
+		}
+
+
+		// create nuclear group config and add it as sub-item for the corresponding structural group
+		QString magname = ("(" + std::to_string(iNrStruct) + 
+			"-" + std::to_string(pTopItem->childCount()+1) + ") " + strName).c_str();
+
+		auto *pSubItem = new QTreeWidgetItem();
+		pSubItem->setText(0, magname);
+		pSubItem->setData(0, Qt::UserRole, iNrStruct);
+		pSubItem->setData(0, Qt::UserRole+1, iSG);
+		pTopItem->addChild(pSubItem);
+	}
+}
+
+
+/**
+ * nuclear space group selected
+ */
+void SgBrowserDlg::NuclSpaceGroupSelected(QTreeWidgetItem *pItem)
+{
+	if(!pItem) return;
+
+	// clean up
+	listSymOps->clear();
+	listWyc->clear();
+
+
+	int iNrStruct = pItem->data(0, Qt::UserRole).toInt();
+	int iNrSG = pItem->data(0, Qt::UserRole+1).toInt();
+	if(iNrSG < 0 || iNrSG >= m_nuclsgs.size())
+		return;
+
+	const auto& sg = m_nuclsgs[iNrSG];
+	const auto& trafos = std::get<2>(sg);
+
+
+	// print a symmetry operator
+	auto print_sym = [](const t_mat44_sg& mat) -> std::string
+	{
+		std::ostringstream ostr;
+
+		for(std::size_t i=0; i<3; ++i)
+		{
+			// rotation matrix
+			ostr << "( ";
+			for(std::size_t j=0; j<3; ++j)
+				ostr << std::setw(ostr.precision()*1.5) << std::right << mat(i,j);
+			ostr << " )";
+
+			// translation vector
+			ostr << std::setw(ostr.precision()*2) << std::right << "( ";
+			ostr << std::setw(ostr.precision()*1.5) << std::right << mat(i, 3); 
+			ostr << " )";
+
+			if(i < mat.size1()-2)
+				ostr << "\n";
+		}
+
+		return ostr.str();
+	};
+
+
+	// iterate over symmetries
+	for(std::size_t iOp=0; iOp<trafos.size(); ++iOp)
+	{
+		const auto& trafo = trafos[iOp];
+
+		auto *pOpItem = new QListWidgetItem();
+		pOpItem->setText(print_sym(trafo).c_str());
+		listSymOps->addItem(pOpItem);
+	}
+}
+// ----------------------------------------------------------------------------
+
+


+
+// ----------------------------------------------------------------------------
 void SgBrowserDlg::showEvent(QShowEvent *pEvt)
 {
 	QDialog::showEvent(pEvt);
@@ -289,5 +416,4 @@ void SgBrowserDlg::closeEvent(QCloseEvent *pEvt)
 	QDialog::closeEvent(pEvt);
 }

-
 // ----------------------------------------------------------------------------
--- a/tools/magsgbrowser/browser.h
+++ b/tools/magsgbrowser/browser.h
@@ -25,18 +25,22 @@
 using t_real_sg = double;
 using t_vec_sg = m::qvec_adapter<int, 3, t_real_sg, QGenericMatrix>;
 using t_mat_sg = m::qmat_adapter<int, 3, 3, t_real_sg, QGenericMatrix>;
+using t_mat44_sg = m::qmat_adapter<int, 4, 4, t_real_sg, QGenericMatrix>;


 class SgBrowserDlg : public QDialog, Ui::SgBrowserDlg
 {
 private:
 	QSettings *m_pSettings = nullptr;
-	Spacegroups<t_mat_sg, t_vec_sg> m_sgs;
+
+	Spacegroups<t_mat_sg, t_vec_sg> m_magsgs;
+	std::vector<std::tuple<int, std::string, std::vector<t_mat44_sg>>> m_nuclsgs;
+
 	bool m_showBNS = true;

 private:
-	void SetupSpaceGroup(const Spacegroup<t_mat_sg, t_vec_sg>& sg);
-	void SetupSpaceGroups();
+	void SetupMagSpaceGroups();
+	void SetupNuclSpaceGroups();

 protected:
 	virtual void showEvent(QShowEvent *pEvt) override;
@@ -44,7 +48,9 @@ protected:
 	virtual void closeEvent(QCloseEvent *pEvt) override;

 	// slots
-	void SpaceGroupSelected(QTreeWidgetItem *pItem);
+	void MagSpaceGroupSelected(QTreeWidgetItem *pItem);
+	void NuclSpaceGroupSelected(QTreeWidgetItem *pItem);
+
 	void SwitchToBNS(bool bBNS);

 public:

--- a/tools/magsgbrowser/browser.ui
+++ b/tools/magsgbrowser/browser.ui
 <?xml version="1.0" encoding="UTF-8"?>
-<!--
-/**
- * space group browser
- * @author Tobias Weber <tweber@ill.fr>
- * @date Apr-2018 
- * @license GPLv3, see 'LICENSE' file
- * @desc The present version was forked on 8-Nov-2018 from the privately developed "magtools" project (https://github.com/t-weber/magtools).
- */
-->
 <ui version="4.0">
 <class>SgBrowserDlg</class>
 <widget class="QDialog" name="SgBrowserDlg">
@@ -15,8 +6,8 @@
   <rect>
    <x>0</x>
    <y>0</y>
-    <width>640</width>
-    <height>420</height>
+    <width>610</width>
+    <height>440</height>
   </rect>
  </property>
  <property name="windowTitle">
@@ -25,7 +16,7 @@
  <property name="sizeGripEnabled">
   <bool>true</bool>
  </property>
-  <layout class="QGridLayout" name="gridLayout">
+  <layout class="QGridLayout" name="gridLayout_4">
   <property name="leftMargin">
    <number>4</number>
   </property>
@@ -43,38 +34,137 @@
   </property>
   <item row="0" column="0">
    <widget class="QSplitter" name="splitter">
-     <property name="frameShape">
-      <enum>QFrame::NoFrame</enum>
-     </property>
     <property name="orientation">
      <enum>Qt::Horizontal</enum>
     </property>
-     <widget class="QTreeWidget" name="m_pTree">
+     <widget class="QTabWidget" name="tabSGs">
      <property name="sizePolicy">
       <sizepolicy hsizetype="Expanding" vsizetype="Expanding">
        <horstretch>1</horstretch>
        <verstretch>1</verstretch>
       </sizepolicy>
      </property>
-      <property name="showDropIndicator" stdset="0">
-       <bool>false</bool>
-      </property>
-      <property name="alternatingRowColors">
-       <bool>true</bool>
-      </property>
-      <property name="allColumnsShowFocus">
-       <bool>true</bool>
+      <property name="currentIndex">
+       <number>0</number>
      </property>
-      <attribute name="headerVisible">
-       <bool>false</bool>
-      </attribute>
-      <column>
-       <property name="text">
-        <string notr="true">1</string>
-       </property>
-      </column>
+      <widget class="QWidget" name="tabMag">
+       <attribute name="title">
+        <string>Magnetic</string>
+       </attribute>
+       <layout class="QGridLayout" name="gridLayout">
+        <property name="leftMargin">
+         <number>4</number>
+        </property>
+        <property name="topMargin">
+         <number>4</number>
+        </property>
+        <property name="rightMargin">
+         <number>4</number>
+        </property>
+        <property name="bottomMargin">
+         <number>4</number>
+        </property>
+        <property name="spacing">
+         <number>2</number>
+        </property>
+        <item row="0" column="0">
+         <widget class="QTreeWidget" name="treeMagSG">
+          <property name="sizePolicy">
+           <sizepolicy hsizetype="Expanding" vsizetype="Expanding">
+            <horstretch>1</horstretch>
+            <verstretch>1</verstretch>
+           </sizepolicy>
+          </property>
+          <property name="editTriggers">
+           <set>QAbstractItemView::NoEditTriggers</set>
+          </property>
+          <property name="showDropIndicator" stdset="0">
+           <bool>false</bool>
+          </property>
+          <property name="alternatingRowColors">
+           <bool>true</bool>
+          </property>
+          <property name="allColumnsShowFocus">
+           <bool>true</bool>
+          </property>
+          <attribute name="headerVisible">
+           <bool>false</bool>
+          </attribute>
+          <column>
+           <property name="text">
+            <string notr="true">1</string>
+           </property>
+          </column>
+         </widget>
+        </item>
+       </layout>
+      </widget>
+      <widget class="QWidget" name="tabNucl">
+       <attribute name="title">
+        <string>Nuclear</string>
+       </attribute>
+       <layout class="QGridLayout" name="gridLayout_5">
+        <property name="leftMargin">
+         <number>4</number>
+        </property>
+        <property name="topMargin">
+         <number>4</number>
+        </property>
+        <property name="rightMargin">
+         <number>4</number>
+        </property>
+        <property name="bottomMargin">
+         <number>4</number>
+        </property>
+        <property name="spacing">
+         <number>2</number>
+        </property>
+        <item row="0" column="0">
+         <widget class="QTreeWidget" name="treeNuclSG">
+          <property name="sizePolicy">
+           <sizepolicy hsizetype="Expanding" vsizetype="Expanding">
+            <horstretch>1</horstretch>
+            <verstretch>1</verstretch>
+           </sizepolicy>
+          </property>
+          <property name="editTriggers">
+           <set>QAbstractItemView::NoEditTriggers</set>
+          </property>
+          <property name="tabKeyNavigation">
+           <bool>false</bool>
+          </property>
+          <property name="showDropIndicator" stdset="0">
+           <bool>false</bool>
+          </property>
+          <property name="dragDropOverwriteMode">
+           <bool>false</bool>
+          </property>
+          <property name="alternatingRowColors">
+           <bool>true</bool>
+          </property>
+          <property name="selectionMode">
+           <enum>QAbstractItemView::SingleSelection</enum>
+          </property>
+          <property name="selectionBehavior">
+           <enum>QAbstractItemView::SelectRows</enum>
+          </property>
+          <property name="allColumnsShowFocus">
+           <bool>true</bool>
+          </property>
+          <property name="headerHidden">
+           <bool>true</bool>
+          </property>
+          <column>
+           <property name="text">
+            <string notr="true">1</string>
+           </property>
+          </column>
+         </widget>
+        </item>
+       </layout>
+      </widget>
     </widget>
-     <widget class="QTabWidget" name="tabWidget">
+     <widget class="QTabWidget" name="tabOps">
      <property name="sizePolicy">
       <sizepolicy hsizetype="Expanding" vsizetype="Expanding">
        <horstretch>2</horstretch>
@@ -105,7 +195,13 @@
         <number>2</number>
        </property>
        <item row="0" column="0">
-         <widget class="QListWidget" name="m_pSymOps">
+         <widget class="QListWidget" name="listSymOps">
+          <property name="sizePolicy">
+           <sizepolicy hsizetype="Expanding" vsizetype="Expanding">
+            <horstretch>1</horstretch>
+            <verstretch>1</verstretch>
+           </sizepolicy>
+          </property>
          <property name="showDropIndicator" stdset="0">
           <bool>false</bool>
          </property>
@@ -143,7 +239,7 @@
         <number>2</number>
        </property>
        <item row="0" column="0">
-         <widget class="QTreeWidget" name="m_pWyc">
+         <widget class="QTreeWidget" name="listWyc">
          <property name="showDropIndicator" stdset="0">
           <bool>false</bool>
          </property>
@@ -174,10 +270,12 @@
  </layout>
 </widget>
 <tabstops>
-  <tabstop>m_pTree</tabstop>
-  <tabstop>tabWidget</tabstop>
-  <tabstop>m_pSymOps</tabstop>
-  <tabstop>m_pWyc</tabstop>
+  <tabstop>tabSGs</tabstop>
+  <tabstop>treeMagSG</tabstop>
+  <tabstop>treeNuclSG</tabstop>
+  <tabstop>tabOps</tabstop>
+  <tabstop>listSymOps</tabstop>
+  <tabstop>listWyc</tabstop>
 </tabstops>
 <resources/>
 <connections/>

--- a/tools/structfact/loadcif.h
+++ b/tools/structfact/loadcif.h
@@ -182,14 +182,16 @@ load_cif(const std::string& filename, t_real eps=1e-6)
 */
 template<class t_mat, class t_real = typename t_mat::value_type>