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Code clean up, remove warnings and un-used variables #50

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Sep 13, 2024
Merged

Code clean up, remove warnings and un-used variables #50

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3 changes: 3 additions & 0 deletions cppflow-patch/LCLIN/PATCH_LCLIN_DNN_HostGuest_Energy_Functions.h.txt
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Expand Up @@ -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);
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3 changes: 3 additions & 0 deletions libtorch-patch/Allegro/PATCH_ALLEGRO_DNN_HostGuest_Energy_Functions.h.txt
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Expand Up @@ -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;
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4 changes: 1 addition & 3 deletions src_clean/DNN_HostGuest_Energy_Functions.h
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Expand Up @@ -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)
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1 change: 0 additions & 1 deletion src_clean/axpy.cu
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Expand Up @@ -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;
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3 changes: 1 addition & 2 deletions src_clean/main.cpp
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Expand Up @@ -17,7 +17,7 @@
#include "fxn_main.h"

#include <unistd.h>
// // // // // // // #include <limits.h>
// // // // // // // // // // #include <limits.h>

void printMemoryUsage()
{
Expand Down Expand Up @@ -327,7 +327,6 @@ int main(void)
////////////////
// RUN CYCLES //
////////////////
bool RunSerialSimulations = true;
double start = omp_get_wtime();

///////////////////////////
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3 changes: 1 addition & 2 deletions src_clean/mc_box.h
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Expand Up @@ -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);
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5 changes: 0 additions & 5 deletions src_clean/mc_cbcfc.h
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Expand Up @@ -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 ++;
Expand Down Expand Up @@ -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);
Expand Down Expand Up @@ -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);
Expand Down Expand Up @@ -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);
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1 change: 0 additions & 1 deletion src_clean/mc_swap_moves.h
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Expand Up @@ -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);
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1 change: 0 additions & 1 deletion src_clean/print_statistics.cuh
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Expand Up @@ -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");

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6 changes: 3 additions & 3 deletions src_clean/read_data.cpp
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Expand Up @@ -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);
Expand Down Expand Up @@ -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)
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