supposedly working corrEval class

diff --git a/src/spacetimecorr.cpp b/src/spacetimecorr.cpp
index 509c8c2a031e5dccffb016807a3835c12debdfba..9aa34d8ce5f1dd13330e1ef8c59907e2034892db 100644 (file)
--- a/src/spacetimecorr.cpp
+++ b/src/spacetimecorr.cpp
@@ -220,9 +220,18 @@ class correlationType {
             }
             if ((frame + 1 - trajectory.size()) % tauStep == 0) {
                 correlationEval();
+                selections.erase(selections.begin());
             }
         }
 
+        void graphEval() {
+
+        }
+
+        void backBoneGraphEval() {
+
+        }
+
     private:
         std::vector< std::vector< std::vector< float > > >          matrixes;
         std::vector< std::vector< RVec > >                          trajectory;
@@ -284,7 +293,20 @@ class correlationType {
                 }
                 std::fclose(file);
             }
-
+            if (rwMode == 0) {
+                file = std::fopen(outputName.c_str(), "r+");
+                matrixes.resize(0); matrixes.resize(tau + 1);
+                for (unsigned int i = 0; i < tau + 1; i++) {
+                    int t0, t1, t2 = std::fscanf(file, "%d %d\n", &t0, &t1);
+                    matrixes[i].resize(0); matrixes[i].resize(index.size());
+                    for (unsigned int j = 0; j < index.size(); j++) {
+                        matrixes[i][j].resize(index.size());
+                        for (unsigned int k = 0; k < index.size(); k++) {
+                            t2 = std::fscanf(file, "%f ", &matrixes[i][j][k]);
+                        }
+                    }
+                }
+            }
 
         }
 
@@ -377,35 +399,6 @@ class correlationType {
         }
 };
 
-const std::vector< std::vector< std::vector< double > > > read_correlation_matrix_file(const char* file_name, unsigned long size, unsigned int length)
-{
-    FILE *file;
-    std::vector< std::vector< std::vector< double > > > crrlts;
-    file = std::fopen(file_name, "r+");
-    std::vector< double > c;
-    c.resize(size, 0);
-    std::vector< std::vector< double > > b;
-    b.resize(size, c);
-    crrlts.resize(length + 1, b);
-    //char a[100];
-    std::cout << "reading correlations from a file:\n";
-    for (unsigned int i = 0; i < length + 1; i++) {
-        int t0 = 0, t1 = std::fscanf(file, "%d\n", &t0);
-        std::cout << t0 << " | ";
-        if (i % 100 == 0) {
-            std::cout << "\n";
-        }
-        for (unsigned int j = 0; j < size; j++) {
-            for (unsigned int f = 0; f < size; f++) {
-                int t2 = std::fscanf(file, "%lf ", &crrlts[i][j][f]);
-            }
-        }
-    }
-    std::fclose(file);
-    std::cout << "\n";
-    return crrlts;
-}
-
 template< typename T >
 unsigned long posSrch(std::vector< T > a, T b) {
     for (unsigned i01 = 0; i01 < a.size(); i01++) {
@@ -816,20 +809,6 @@ void graph_back_bone_evaluation(std::vector< std::vector < std::pair< unsigned i
     }
 }
 
-gmx::RVec evaluate_com(std::vector< RVec > frame) {
-    RVec temp;
-    temp[0] = 0;
-    temp[1] = 0;
-    temp[2] = 0;
-    for (unsigned int i = 0; i < frame.size(); i++) {
-        temp += frame[i];
-    }
-    temp[0] /= frame.size();
-    temp[1] /= frame.size();
-    temp[2] /= frame.size();
-    return temp;
-}
-
 /*! \brief
  * \ingroup module_trajectoryanalysis
  */