dont use sample in WolfCal

GregorySchwing · Feb 19, 2024 · 52f2811 · 52f2811
1 parent 126616b
commit 52f2811
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Showing 2 changed files with 6 additions and 11 deletions.
diff --git a/src/WolfCalibrationOutput.cpp b/src/WolfCalibrationOutput.cpp
@@ -207,9 +207,8 @@ void WolfCalibrationOutput::WriteGraceParFileWRcut()
 
 void WolfCalibrationOutput::DoOutput(const ulong step) {
       //if (((step+1) < stepsTillEquil) || !(enableOut && ((step + 1) % stepsPerOut == 0)))
-      if (!(enableOut || !((step + 1) % stepsPerOut == 0)))
-            return;
-
+      //      return;
+      CalculateGrid();
       for (uint b = 0; b < BOXES_WITH_U_NB; ++b) {
             for (uint wolfKind = 0; wolfKind < 1; ++wolfKind){
                   for (uint coulKind = 0; coulKind < COUL_TOTAL_KINDS; ++coulKind){
@@ -326,14 +325,8 @@ void WolfCalibrationOutput::DoOutput(const ulong step) {
 
 #include <float.h>
 
-void WolfCalibrationOutput::Sample(const ulong step) {
-      // Don't sample until equilibrated.
-      //if (((step+1) < stepsTillEquil) || !(enableOut && ((step + 1) % stepsPerOut == 0)))
-      if (!(enableOut || !((step + 1) % stepsPerOut == 0)))
-            return;
+void WolfCalibrationOutput::CalculateGrid() {
       ++numSamples;
-
-
       SystemPotential ewaldRef;
       ewaldRef = calcEn.SystemTotal();
       ewaldRef.Total();

diff --git a/src/WolfCalibrationOutput.h b/src/WolfCalibrationOutput.h
@@ -48,7 +48,9 @@ class WolfCalibrationOutput : public OutputableBase
   virtual void DoOutputRestart(const ulong step) {}  
   virtual void Init(pdb_setup::Atoms const& atoms,
                     config_setup::Output const& output);
-  virtual void Sample(const ulong step);
+
+  void CalculateGrid();
+  virtual void Sample(const ulong step) {}
 
 private:
   std::string getFileName(int b, int wolfKind, int coulKind, std::string uniqueName);