Adjust reading of occ json output for pair energies, bump occ version…

… number
peterspackman · Nov 15, 2024 · 2793650 · 2793650
1 parent 03a7b5a
commit 2793650
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Showing 8 changed files with 27 additions and 14 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -22,7 +22,7 @@ endif()
 message(STATUS "Using CPACK_SYSTEM_NAME=${CPACK_SYSTEM_NAME}")
 
 option(ENABLE_CX_TESTS "Enable testing" OFF)
-set(OCC_VERSION "0.6.4" CACHE STRING "OCC version number for download")
+set(OCC_VERSION "0.6.6" CACHE STRING "OCC version number for download")
 set(OCC_PLATFORM "${CPACK_SYSTEM_NAME}" CACHE STRING "OCC platform string for download")
 
 include("${CMAKE_CURRENT_SOURCE_DIR}/cmake/CPM.cmake")

diff --git a/src/core/pair_energy_parameters.h b/src/core/pair_energy_parameters.h
@@ -43,7 +43,7 @@ struct Parameters {
   int charge() const;
   bool operator==(const Parameters &rhs) const;
   bool isXtbModel() const;
-  bool hasInversionSymmetry{true};
+  bool hasPermutationSymmetry{true};
 };
 
 struct Result {

diff --git a/src/core/pair_energy_results.cpp b/src/core/pair_energy_results.cpp
@@ -217,18 +217,18 @@ bool PairInteractions::haveInteractions(const QString &model) const {
 }
 
 
-bool PairInteractions::hasInversionSymmetry(const QString &model) const {
+bool PairInteractions::hasPermutationSymmetry(const QString &model) const {
   if (model.isEmpty()) {
     for (const auto &[k, v] : m_pairInteractions) {
       for(const auto &[interaction_key, interaction]: v) {
-        if(!interaction->parameters().hasInversionSymmetry) return false;
+        if(!interaction->parameters().hasPermutationSymmetry) return false;
       }
     }
   } else {
     const auto kv = m_pairInteractions.find(model);
     if (kv != m_pairInteractions.end()) {
       for(const auto &[interaction_key, interaction]: kv->second) {
-        if(!interaction->parameters().hasInversionSymmetry) return false;
+        if(!interaction->parameters().hasPermutationSymmetry) return false;
       }
     }
   }

diff --git a/src/core/pair_energy_results.h b/src/core/pair_energy_results.h
@@ -91,7 +91,7 @@ class PairInteractions : public QObject {
 
   int getCount(const QString &model = "") const;
   bool haveInteractions(const QString &model = "") const;
-  bool hasInversionSymmetry(const QString &model = "") const;
+  bool hasPermutationSymmetry(const QString &model = "") const;
 
 signals:
   void interactionAdded();

diff --git a/src/crystal/crystalstructure.cpp b/src/crystal/crystalstructure.cpp
@@ -1339,13 +1339,10 @@ void CrystalStructure::setPairInteractionsFromDimerAtoms(
 
       added.insert(unique);
 
-      pair_energy::Parameters params;
+      pair_energy::Parameters params = pair->parameters();
       params.fragmentDimer = ud;
       params.nearestAtomDistance = d.nearestAtomDistance;
       params.centroidDistance = d.centroidDistance;
-      // TODO better handling of inversion symmetry
-      QString modelName = pair->interactionModel();
-      params.hasInversionSymmetry = !(modelName == "cg" || modelName.startsWith("crystalclear"));
       pair->setParameters(params);
       p->add(pair);
     }

diff --git a/src/graphics/frameworkrenderer.cpp b/src/graphics/frameworkrenderer.cpp
@@ -106,7 +106,7 @@ void FrameworkRenderer::handleInteractionsUpdate() {
 
   pairSettings.allowInversion =
       m_options.allowInversion &
-      m_interactions->hasInversionSymmetry(m_options.model);
+      m_interactions->hasPermutationSymmetry(m_options.model);
   auto fragmentPairs = m_structure->findFragmentPairs(pairSettings);
 
   std::vector<FragmentDimer> uniquePairs = fragmentPairs.uniquePairs;
@@ -150,12 +150,19 @@ void FrameworkRenderer::handleInteractionsUpdate() {
         break;
       case FrameworkOptions::LabelDisplay::Interaction: {
         const auto &params = interaction->parameters();
-        label = interaction->label() + QString("<sub>%1</sub>").arg(m_structure->getFragmentLabel(params.fragmentDimer.a.asymmetricFragmentIndex));
+        label = interaction->label() +
+                QString("<sub>%1</sub>")
+                    .arg(m_structure->getFragmentLabel(
+                        params.fragmentDimer.a.asymmetricFragmentIndex));
         break;
       }
       case FrameworkOptions::LabelDisplay::Fragments: {
         const auto &params = interaction->parameters();
-        label = m_structure->getFragmentLabel(params.fragmentDimer.a.asymmetricFragmentIndex) + ":" + m_structure->getFragmentLabel(params.fragmentDimer.b.asymmetricFragmentIndex);
+        label = m_structure->getFragmentLabel(
+                    params.fragmentDimer.a.asymmetricFragmentIndex) +
+                ":" +
+                m_structure->getFragmentLabel(
+                    params.fragmentDimer.b.asymmetricFragmentIndex);
         break;
       }
       default:

diff --git a/src/graphics/scene.cpp b/src/graphics/scene.cpp
@@ -1386,7 +1386,7 @@ void Scene::togglePairHighlighting(bool show) {
     // TODO fix this to be more robust
     auto *interactions = m_structure->pairInteractions();
     FragmentPairSettings settings;
-    settings.allowInversion = interactions->hasInversionSymmetry();
+    settings.allowInversion = interactions->hasPermutationSymmetry();
     colorFragmentsByEnergyPair(settings);
     _disorderCycleIndex = 0; // Turn off disorder highlighting
   } else {

diff --git a/src/io/crystalclear.cpp b/src/io/crystalclear.cpp
@@ -65,6 +65,11 @@ CrystalStructure *loadCrystalClearJson(const QString &filename) {
   if(json.contains("model")) {
     modelName = QString::fromStdString(json["model"]);
   }
+  bool hasPermutationSymmetry{true};
+  if(json.contains("has_permutation_symmetry")) {
+    hasPermutationSymmetry = json["has_permutation_symmetry"];
+  }
+
   // Parse neighbor energies
   auto pairsArray = json["pairs"];
   interactions.resize(pairsArray.size());
@@ -75,6 +80,10 @@ CrystalStructure *loadCrystalClearJson(const QString &filename) {
     auto &offsets = atomIndices[i];
     for (int j = 0; j < siteEnergies.size(); ++j) {
       auto *pair = new PairInteraction(modelName);
+      pair_energy::Parameters params;
+      params.hasPermutationSymmetry = hasPermutationSymmetry;
+      pair->setParameters(params);
+
       auto dimerObj = siteEnergies[j];
       auto energiesObj = dimerObj["energies"];
       pair->setLabel(QString::number(j + 1));