chore: resolve merge conflicts

src/diffpy/srreal/EmptyStructureAdapter.cpp

@@ -71,7 +71,6 @@ class EmptyStructureAdapter : public StructureAdapter {
     throw outofrange;
   }
 
-  // reusing StructureAdapter::customPQConfig()
   // reusing StructureAdapter::diff()
 
  private:

src/diffpy/srreal/NoMetaStructureAdapter.cpp

@@ -12,13 +12,11 @@
  *
  ******************************************************************************
  *
- * class NoMetaStructureAdapter -- StructureAdapter proxy class that disables
- *     customPQConfig of another StructureAdapter instance.  This may be used
- *     for preventing the adapter for diffpy.Structure class from applying
- *     scale, spdiameter and such metadata to the PDFCalculator.
+ * class NoMetaStructureAdapter -- deprecated StructureAdapter proxy retained
+ *     for source and serialization compatibility.  Structures no longer
+ *     configure calculators through metadata.
  *
- * nometa -- factory function that returns a NoMetaStructureAdapter
- *     instance wrapped in StructureAdapterPtr
+ * nometa -- compatibility function returning the source StructureAdapter
  *
  *****************************************************************************/
 
@@ -88,10 +86,6 @@ const R3::Matrix& NoMetaStructureAdapter::siteCartesianUij(int idx) const {
   return msrcstructure->siteCartesianUij(idx);
 }
 
-void NoMetaStructureAdapter::customPQConfig(PairQuantity* pq) const {
-  // disable customPQConfig of the wrapped PairQuantity
-}
-
 StructureDifference NoMetaStructureAdapter::diff(
   StructureAdapterConstPtr other) const {
   StructureDifference sd = this->StructureAdapter::diff(other);
@@ -118,11 +112,7 @@ StructureAdapterConstPtr NoMetaStructureAdapter::getSourceStructure() const {
 // Routines ------------------------------------------------------------------
 
 StructureAdapterPtr nometa(StructureAdapterPtr stru) {
-  StructureAdapterPtr rv =
-    std::dynamic_pointer_cast<NoMetaStructureAdapter>(stru)
-      ? stru
-      : StructureAdapterPtr(new NoMetaStructureAdapter(stru));
-  return rv;
+  return stru ? stru : emptyStructureAdapter();
 }
 
 }  // namespace srreal

src/diffpy/srreal/NoMetaStructureAdapter.hpp

@@ -12,13 +12,11 @@
  *
  ******************************************************************************
  *
- * class NoMetaStructureAdapter -- StructureAdapter proxy class that disables
- *     customPQConfig of another StructureAdapter instance.  This may be used
- *     for preventing the adapter for diffpy.Structure class from applying
- *     scale, spdiameter and such metadata to the PDFCalculator.
+ * class NoMetaStructureAdapter -- deprecated StructureAdapter proxy retained
+ *     for source and serialization compatibility.  Structures no longer
+ *     configure calculators through metadata.
  *
- * nometa -- factory function that returns a NoMetaStructureAdapter
- *     instance wrapped in StructureAdapterPtr
+ * nometa -- compatibility function returning the source StructureAdapter
  *
  *****************************************************************************/
 
@@ -49,7 +47,6 @@ class DLL_EXPORT NoMetaStructureAdapter : public StructureAdapter {
   virtual double siteOccupancy(int idx) const;
   virtual bool siteAnisotropy(int idx) const;
   virtual const R3::Matrix& siteCartesianUij(int idx) const;
-  virtual void customPQConfig(PairQuantity* pq) const;
   virtual StructureDifference diff(StructureAdapterConstPtr) const;
 
   // methods - own
@@ -71,10 +68,10 @@ class DLL_EXPORT NoMetaStructureAdapter : public StructureAdapter {
 
 // Routines ------------------------------------------------------------------
 
-/// create NoMetaStructureAdapter from an existing StructureAdapter
+/// Return the input adapter unchanged, or the empty adapter for a null input.
 DLL_EXPORT StructureAdapterPtr nometa(StructureAdapterPtr stru);
 
-/// create NoMetaStructureAdapter from an adaptable structure object
+/// Convert an adaptable structure without creating a proxy.
 template <class T>
 StructureAdapterPtr nometa(const T& stru) {
   StructureAdapterPtr bstru = convertToStructureAdapter(stru);

src/diffpy/srreal/NoSymmetryStructureAdapter.cpp

@@ -86,10 +86,6 @@ const R3::Matrix& NoSymmetryStructureAdapter::siteCartesianUij(int idx) const {
   return msrcstructure->siteCartesianUij(idx);
 }
 
-void NoSymmetryStructureAdapter::customPQConfig(PairQuantity* pq) const {
-  msrcstructure->customPQConfig(pq);
-}
-
 StructureDifference NoSymmetryStructureAdapter::diff(
   StructureAdapterConstPtr other) const {
   StructureDifference sd = this->StructureAdapter::diff(other);

src/diffpy/srreal/NoSymmetryStructureAdapter.hpp

@@ -51,7 +51,6 @@ class DLL_EXPORT NoSymmetryStructureAdapter : public StructureAdapter {
   virtual double siteOccupancy(int idx) const;
   virtual bool siteAnisotropy(int idx) const;
   virtual const R3::Matrix& siteCartesianUij(int idx) const;
-  virtual void customPQConfig(PairQuantity* pq) const;
   virtual StructureDifference diff(StructureAdapterConstPtr) const;
 
   // methods - own

src/diffpy/srreal/PQEvaluator.cpp

@@ -198,8 +198,8 @@ void PQEvaluatorOptimized::updateValue(PairQuantity& pq,
   // save current value to override the resetValue call from setStructure
   assert(sd.stru1);
   pq.stashPartialValue();
-  // setStructure(stru1) calls stru1->customPQConfig(pq), which may totally
-  // change pq configuration.  If so, revert to full calculation.
+  // Fall back to a full calculation if assigning the new structure
+  // changes the calculator's configuration ticker.
   assert(pq.ticker() < mvalue_ticker);
   pq.setStructure(sd.stru1);
   if (pq.ticker() >= mvalue_ticker) {

src/diffpy/srreal/PairQuantity.cpp

@@ -61,7 +61,6 @@ const QuantityType& PairQuantity::eval(StructureAdapterPtr stru) {
 
 void PairQuantity::setStructure(StructureAdapterPtr stru) {
   mstructure = stru.get() ? stru : emptyStructureAdapter();
-  mstructure->customPQConfig(this);
   this->updateMaskData();
   this->resetValue();
 }

src/diffpy/srreal/StructureAdapter.hpp

@@ -36,7 +36,6 @@
 namespace diffpy {
 namespace srreal {
 
-class PairQuantity;
 class StructureDifference;
 
 /// @class StructureAdapter
@@ -85,10 +84,6 @@ class DLL_EXPORT StructureAdapter
   /// Cartesian coordinate system at independent site @param idx
   virtual const R3::Matrix& siteCartesianUij(int idx) const = 0;
 
-  /// this method allows custom special configuration for a concrete
-  /// pair of StructureAdapter and PairQuantity objects.
-  [[deprecated]] virtual void customPQConfig(PairQuantity* pq) const {}
-
   /// Return difference from the other StructureAdapter
   virtual StructureDifference diff(StructureAdapterConstPtr) const;
 

src/tests/TestNoMetaStructureAdapter.hpp

@@ -25,7 +25,6 @@
 #include <diffpy/srreal/PDFCalculator.hpp>
 #include <diffpy/serialization.hpp>
 #include "test_helpers.hpp"
-#include "test_custompqconfig.hpp"
 
 using namespace std;
 using namespace diffpy::srreal;
@@ -42,21 +41,18 @@ class TestNoMetaStructureAdapter : public CxxTest::TestSuite {
   void setUp() {
     CxxTest::setAbortTestOnFail(true);
     if (!m_pswt) {
-      StructureAdapterPtr pswt;
-      pswt = loadTestPeriodicStructure("PbScW25TiO3.stru");
-      PeriodicAdapterWithPQConfigPtr pswt_pqcfg;
-      pswt_pqcfg = addCustomPQConfig(pswt);
-      pswt_pqcfg->cfg["scale"] = 2.5;
-      m_pswt = pswt_pqcfg;
+      m_pswt = loadTestPeriodicStructure("PbScW25TiO3.stru");
     }
     CxxTest::setAbortTestOnFail(false);
   }
 
-  void test_PDFCalcMeta() {
+  void test_PDFCalcPreservesConfiguration() {
     PDFCalculator pdfc;
     pdfc.setRstep(0.1);
     pdfc.setRmax(5.0);
-    TS_ASSERT_EQUALS(1.0, pdfc.getDoubleAttr("scale"));
+    pdfc.setDoubleAttr("scale", 2.5);
+    pdfc.setStructure(m_pswt);
+    TS_ASSERT_EQUALS(2.5, pdfc.getDoubleAttr("scale"));
     pdfc.eval(m_pswt);
     TS_ASSERT_EQUALS(2.5, pdfc.getDoubleAttr("scale"));
   }
@@ -73,14 +69,18 @@ class TestNoMetaStructureAdapter : public CxxTest::TestSuite {
   void test_NoMetaTwice() {
     StructureAdapterPtr adpt0 = nometa(m_pswt);
     StructureAdapterPtr adpt1 = nometa(adpt0);
+    TS_ASSERT_EQUALS(m_pswt, adpt0);
     TS_ASSERT_EQUALS(adpt0, adpt1);
+    TS_ASSERT_EQUALS(emptyStructureAdapter(), nometa(StructureAdapterPtr()));
+    StructureAdapterPtr proxy(new NoMetaStructureAdapter(m_pswt));
+    TS_ASSERT_EQUALS(proxy, nometa(proxy));
   }
 
   void test_serialization() {
     using namespace diffpy::serialization;
     stringstream storage(ios::in | ios::out | ios::binary);
     oarchive oa(storage, ios::binary);
-    StructureAdapterPtr pswtbare0(nometa(m_pswt));
+    StructureAdapterPtr pswtbare0(new NoMetaStructureAdapter(m_pswt));
     oa << pswtbare0;
     iarchive ia(storage, ios::binary);
     StructureAdapterPtr pswtbare1;