bug: fixed winding number issue for non-PBC

feature: extending S(Q) functionality
DelMaestroGroup · Dec 9, 2021 · a1d7fa9 · a1d7fa9
1 parent cc32418
commit a1d7fa9
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Showing 5 changed files with 176 additions and 215 deletions.
diff --git a/include/common.h b/include/common.h
@@ -23,6 +23,7 @@
 #include <algorithm>
 #include <sstream>
 #include <chrono>
+#include <tuple>
 #include <functional> // has std::bind
 
 #define BZ_HAVE_BOOST_SERIALIZATION
@@ -145,4 +146,29 @@ inline Ttype& min(Ttype& x, Ttype& y) { return (x < y ? x : y); }
 template<typename Ttype>
 inline Ttype& max(Ttype& x, Ttype& y) { return (x > y ? x : y); } 
 
+/** A python-like enumerate 
+ * @see https://www.reedbeta.com/blog/python-like-enumerate-in-cpp17/ 
+ * */
+template <typename T, 
+          typename TIter = decltype(std::begin(std::declval<T>())),
+          typename = decltype(std::end(std::declval<T>()))>
+constexpr auto enumerate(T && iterable)
+{
+    struct iterator
+    {
+        size_t i;
+        TIter iter;
+        bool operator != (const iterator & other) const { return iter != other.iter; }
+        void operator ++ () { ++i; ++iter; }
+        auto operator * () const { return std::tie(i, *iter); }
+    };
+    struct iterable_wrapper
+    {
+        T iterable;
+        auto begin() { return iterator{ 0, std::begin(iterable) }; }
+        auto end() { return iterator{ 0, std::end(iterable) }; }
+    };
+    return iterable_wrapper{ std::forward<T>(iterable) };
+}
+
 #endif
diff --git a/include/estimator.h b/include/estimator.h
@@ -115,6 +115,9 @@ class EstimatorBase {
         /* Initialize the estimator */
         void initialize(int);
         void initialize(vector<string>);
+
+        /* generate q-vectors needed for momentum space estimators */
+        vector <vector<dVec> > getQVectors(double, int, string);
 };
 
 // ========================================================================  
@@ -727,9 +730,6 @@ class StaticStructureFactorEstimator: public EstimatorBase {
     private:
         void accumulate();              // Accumulate values
         Array <double,1> sf;            // structure factor
-        Array <double,1> qMag;         // the q-vector magnitudes
-        int numq;                       // number of q values
-        Array <int,1> numqVecs;         // the number of q-vectors with a given magnitude
         vector <vector<dVec> > q;       // the q-vectors
 };
 
@@ -1066,9 +1066,6 @@ class CylinderStaticStructureFactorEstimator: public EstimatorBase {
     private:
         void accumulate();              // Accumulate values
         Array <double,1> sf;            // structure factor
-        Array <double,1> qMag;         // the q-vector magnitudes
-        int numq;                       // number of q values
-        Array <int,1> numqVecs;         // the number of q-vectors with a given magnitude
         vector <vector<dVec> > q;       // the q-vectors
 };
 

diff --git a/include/move.h b/include/move.h
@@ -98,7 +98,6 @@ class MoveBase {
         Array <dVec,1> newPos;          ///< New particle positions
 
         vector <iVec> winding;          ///< The winding vectors         
-        vector <int> windingSector;     ///< Used to index different winding sectors
         vector <double> cumrho0;        ///< Used for tower-sampling winding sectors
 
         int maxWind;                    ///< The largest winding number