PR: Code clean up, remove warnings and un-used variables

Code clean up, remove warnings and un-used variables
snurr-group · Sep 13, 2024 · a02a057 · a02a057
2 parents 710c5aa + 94ee219
commit a02a057
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Showing 10 changed files with 12 additions and 18 deletions.
diff --git a/cppflow-patch/LCLIN/PATCH_LCLIN_DNN_HostGuest_Energy_Functions.h.txt b/cppflow-patch/LCLIN/PATCH_LCLIN_DNN_HostGuest_Energy_Functions.h.txt
@@ -14,6 +14,9 @@ PATCH_LCLIN_DELETION
     }
 
 PATCH_LCLIN_SINGLE
+    bool Do_New = true; bool Do_Old = true;
+    if(MoveType == SINGLE_INSERTION) Do_Old = false;
+    if(MoveType == SINGLE_DELETION)  Do_New = false;
     if(SystemComponents.UseLCLin)
     {
       if(Do_New) DNN_New = Predict_From_FeatureMatrix_Move(Sims, SystemComponents, NEW);

diff --git a/libtorch-patch/Allegro/PATCH_ALLEGRO_DNN_HostGuest_Energy_Functions.h.txt b/libtorch-patch/Allegro/PATCH_ALLEGRO_DNN_HostGuest_Energy_Functions.h.txt
@@ -43,6 +43,9 @@ PATCH_ALLEGRO_DELETION
     }
 
 PATCH_ALLEGRO_SINGLE
+    bool Do_New = true; bool Do_Old = true;
+    if(MoveType == SINGLE_INSERTION) Do_Old = false;
+    if(MoveType == SINGLE_DELETION)  Do_New = false;
     if(SystemComponents.UseAllegro)
     {
       bool Initialize = false;

diff --git a/src_clean/DNN_HostGuest_Energy_Functions.h b/src_clean/DNN_HostGuest_Energy_Functions.h
@@ -173,15 +173,13 @@ double DNN_Prediction_Move(Components& SystemComponents, Simulations& Sims, size
   }
   case TRANSLATION: case ROTATION: case SINGLE_INSERTION: case SINGLE_DELETION:
   {
-    bool Do_New = true; bool Do_Old = true;
-    if(MoveType == SINGLE_INSERTION) Do_Old = false;
-    if(MoveType == SINGLE_DELETION)  Do_New = false;
     double DNN_New = 0.0; double DNN_Old = 0.0;
     //###PATCH_ALLEGRO_SINGLE###//
     //###PATCH_LCLIN_SINGLE###//
     return DNN_New - DNN_Old;
   }
   }
+  return 0.0;
 }
 
 double DNN_Prediction_Reinsertion(Components& SystemComponents, Simulations& Sims, size_t SelectedComponent, double3* temp)

diff --git a/src_clean/axpy.cu b/src_clean/axpy.cu
@@ -72,7 +72,6 @@ inline void RunMoves(int Cycle, Components& SystemComponents, Simulations& Sims,
     throw std::runtime_error("There is negative number of adsorbates. Break program!");
 
   size_t comp = 0; // When selecting components, skip the component 0 (because it is the framework)
-  size_t SelectedMolecule = 0; 
   size_t SelectedMolInComponent = 0;
 
   size_t NumberOfImmobileFrameworkMolecules = 0; size_t ImmobileFrameworkSpecies = 0;

diff --git a/src_clean/main.cpp b/src_clean/main.cpp
@@ -17,7 +17,7 @@
 #include "fxn_main.h"
 
 #include <unistd.h>
-// // // // // // // #include <limits.h>
+// // // // // // // // // // #include <limits.h>
 
 void printMemoryUsage() 
 {
@@ -327,7 +327,6 @@ int main(void)
   ////////////////
   // RUN CYCLES //
   ////////////////
-  bool RunSerialSimulations = true;
   double start = omp_get_wtime(); 
 
   ///////////////////////////

diff --git a/src_clean/mc_box.h b/src_clean/mc_box.h
@@ -220,8 +220,7 @@ void NVTGibbsMove(std::vector<Components>& SystemComponents, Simulations*& Sims,
       //////////////////////
       // TOTAL VDW + REAL //
       ////////////////////// 
-      size_t Host_threads  = 0; //In this move, there should be NO Framework Atom (Framework (component 0) should be an empty box)//
-      bool    UseOffset                = true;
+      bool UseOffset = true;
       NewE[sim] = Total_VDW_Coulomb_Energy(Sims[sim], SystemComponents[sim], FF, UseOffset);
       //Check for Overlaps//
       cudaMemcpy(SystemComponents[sim].flag, Sims[sim].device_flag, sizeof(bool), cudaMemcpyDeviceToHost); 

diff --git a/src_clean/mc_cbcfc.h b/src_clean/mc_cbcfc.h
@@ -219,7 +219,6 @@ static inline MoveEnergy CBCFMove(Components& SystemComponents, Simulations& Sim
   double NMol = SystemComponents.NumberOfMolecule_for_Component[SelectedComponent];
   if(SystemComponents.hasfractionalMolecule[SelectedComponent]) NMol--;
 
-  int    MoveType;
   double TMMCPacc = 0.0;
 
   SystemComponents.Moves[SelectedComponent].CBCFTotal ++;
@@ -262,8 +261,6 @@ static inline MoveEnergy CBCFMove(Components& SystemComponents, Simulations& Sim
   //////////////////
   if(SelectednewBin > static_cast<int>(nbin))
   {
-    MoveType = CBCF_INSERTION;
-
     //return 0.0;
     SystemComponents.Moves[SelectedComponent].CBCFInsertionTotal ++;
     int newBin = SelectednewBin - static_cast<int>(nbin); //printf("INSERTION, newBin: %zu\n", newBin);
@@ -338,7 +335,6 @@ static inline MoveEnergy CBCFMove(Components& SystemComponents, Simulations& Sim
   }
   else if(SelectednewBin < 0) //Deletion Move//
   {
-    MoveType = CBCF_DELETION;
     //return 0.0; //for debugging
     SystemComponents.Moves[SelectedComponent].CBCFDeletionTotal ++;
     int newBin = SelectednewBin + nbin; //printf("DELETION, newBin: %zu\n", newBin);
@@ -424,7 +420,6 @@ static inline MoveEnergy CBCFMove(Components& SystemComponents, Simulations& Sim
   }
   else //Lambda Move//
   {
-    MoveType = CBCF_LAMBDACHANGE;
     SystemComponents.Moves[SelectedComponent].CBCFLambdaTotal ++;
     int newBin = static_cast<size_t>(SelectednewBin); //printf("LAMBDACHANGE, newBin: %zu\n", newBin);
     double newLambda = delta * static_cast<double>(newBin);

diff --git a/src_clean/mc_swap_moves.h b/src_clean/mc_swap_moves.h
@@ -296,7 +296,6 @@ static inline MoveEnergy Deletion(Components& SystemComponents, Simulations& Sim
   MoveEnergy energy;
   double Rosenbluth = 0.0;
   size_t UpdateLocation = 0;
-  int CBMCType = CBMC_DELETION; //Deletion//
   double2 Scale = SystemComponents.Lambda[SelectedComponent].SET_SCALE(1.0); //Set scale for full molecule (lambda = 1.0), Zhao's note: This is not used in deletion, just set to 1//
   //Wrapper for the deletion move//
   energy = Deletion_Body(SystemComponents, Sims, FF, Random, Widom, SelectedMolInComponent, SelectedComponent, UpdateLocation, Rosenbluth, SuccessConstruction, preFactor, Scale);

diff --git a/src_clean/print_statistics.cuh b/src_clean/print_statistics.cuh
@@ -501,7 +501,6 @@ static inline void Print_HeatOfAdsorption(Components& SystemComponents, int Cycl
 static inline void Print_Averages(Components& SystemComponents, int Cycles, int Blocksize, Simulations& Sims, Units& Constants)
 {
   printf("============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) =========\n");
-  size_t NumberOfAdsorbateComponent = SystemComponents.NComponents.x - SystemComponents.NComponents.y;
   Print_HeatOfAdsorption(SystemComponents, Cycles, Blocksize, SystemComponents.Nblock, Constants);
   printf("==============================================================\n");
 

diff --git a/src_clean/read_data.cpp b/src_clean/read_data.cpp
@@ -2657,14 +2657,14 @@ void RestartFileParser(Boxsize& Box, Components& SystemComponents)
   size_t PreviousCompNMol = 0;
   for(size_t i = SystemComponents.NComponents.y; i < SystemComponents.NComponents.x; i++)
   {
-    size_t start = 0; size_t end = 0;
+    size_t start = 0;
     while (std::getline(file, str))
     {
       //find range of the part we need to read// 
       if (str.find("Components " + std::to_string(i - SystemComponents.NComponents.y), 0) != std::string::npos) 
         start = counter;
       if (str.find("Maximum-rotation-change component " + std::to_string(i - SystemComponents.NComponents.y), 0) != std::string::npos)
-      {  end = counter; break; }
+      {  break; }
     }
     file.clear();
     file.seekg(0);
@@ -2727,7 +2727,7 @@ void RestartFileParser(Boxsize& Box, Components& SystemComponents)
     file.clear(); 
     file.seekg(0);
     //Start reading atom positions and other information//
-    start = 0; end = 0; counter = 0;
+    start = 0; counter = 0;
     while (std::getline(file, str))
     {
       if (str.find("Component: " + std::to_string(i - SystemComponents.NComponents.y), 0) != std::string::npos)