Merge pull request #55 from SYMSCAE/pq-removal

chore: remove customPQConfig and deprecate NoMetaStructureAdapter

Author: sbillinge

src/diffpy/srreal/EmptyStructureAdapter.cpp

@@ -99,7 +99,6 @@ 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
 *
 *****************************************************************************/
 
@@ -111,12 +109,6 @@ const R3::Matrix& NoMetaStructureAdapter::siteCartesianUij(int idx) const
 }
 
 
-void NoMetaStructureAdapter::customPQConfig(PairQuantity* pq) const
-{
-    // disable customPQConfig of the wrapped PairQuantity
-}
-
-
 StructureDifference
 NoMetaStructureAdapter::diff(StructureAdapterConstPtr other) const
 {
@@ -151,10 +143,7 @@ NoMetaStructureAdapter::getSourceStructure() const
 
 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 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
@@ -74,11 +71,11 @@ class NoMetaStructureAdapter : public StructureAdapter
 
 // Routines ------------------------------------------------------------------
 
-/// create NoMetaStructureAdapter from an existing StructureAdapter
+/// Return the input adapter unchanged, or the empty adapter for a null input.
 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)
 {

src/diffpy/srreal/NoSymmetryStructureAdapter.cpp

@@ -108,12 +108,6 @@ const R3::Matrix& NoSymmetryStructureAdapter::siteCartesianUij(int idx) const
 }
 
 
-void NoSymmetryStructureAdapter::customPQConfig(PairQuantity* pq) const
-{
-    msrcstructure->customPQConfig(pq);
-}
-
-
 StructureDifference
 NoSymmetryStructureAdapter::diff(StructureAdapterConstPtr other) const
 {

src/diffpy/srreal/NoSymmetryStructureAdapter.hpp

@@ -51,7 +51,6 @@ class 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

@@ -247,8 +247,8 @@ void PQEvaluatorOptimized::updateValue(
     // 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

@@ -69,7 +69,6 @@ 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

@@ -34,7 +34,6 @@
 namespace diffpy {
 namespace srreal {
 
-class PairQuantity;
 class StructureDifference;
 
 
@@ -86,11 +85,6 @@ class 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;
@@ -47,23 +46,20 @@ class TestNoMetaStructureAdapter : public CxxTest::TestSuite
             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"));
         }
@@ -84,7 +80,11 @@ class TestNoMetaStructureAdapter : public CxxTest::TestSuite
         {
             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));
         }
 
 
@@ -93,7 +93,7 @@ class TestNoMetaStructureAdapter : public CxxTest::TestSuite
             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;